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/9dcf-3d247f19/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/9dcf-3d247f19/inputs/seq.fa: 1 curr_seq: _GGUAAAACAGCCUGUGGGUUGAUCCCACCCACAGGGCCCAUUGGGCGCUAGCACUCUGGUAUCACGGUACCUUUGUGCGCCUGUUUUACC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGUAAAACAGCCUGUGGGUUGAUCCCACCCACAGGGCCCAUUGGGCGCUAGCACUCUGGUAUCACGGUACCUUUGUGCGCCUGUUUUACC 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 90 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: 455 n_atoms_counter: 455 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(.(((((((((((..................))))((((...))))((..((((...(((((....)))))...))))))))))))).)._ nucl1: 12, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 11, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 10, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 9, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 38, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 37, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 36, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 35, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 61, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 60, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 59, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 58, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 57, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 53, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 52, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 51, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 50, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 47, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 46, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 8, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 7, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 6, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 5, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 4, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 3, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 2, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 0, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 88 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 90.000000 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/9dcf-3d247f19/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/9dcf-3d247f19/inputs/seq.fa: 1 curr_seq: _GGUAAAACAGCCUGUGGGUUGAUCCCACCCACAGGGCCCAUUGGGCGCUAGCACUCUGGUAUCACGGUACCUUUGUGCGCCUGUUUUACC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGUAAAACAGCCUGUGGGUUGAUCCCACCCACAGGGCCCAUUGGGCGCUAGCACUCUGGUAUCACGGUACCUUUGUGCGCCUGUUUUACC 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 90 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: 455 n_atoms_counter: 455 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(.(((((((((((..................))))((((...))))((..((((...(((((....)))))...))))))))))))).)._ nucl1: 12, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 11, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 10, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 9, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 38, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 37, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 36, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 35, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 61, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 60, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 59, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 58, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 57, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 53, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 52, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 51, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 50, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 47, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 46, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 8, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 7, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 6, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 5, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 4, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 3, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 2, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 0, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 88 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 90.000000 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/9dcf-3d247f19/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/9dcf-3d247f19/inputs/seq.fa: 1 curr_seq: _GGUAAAACAGCCUGUGGGUUGAUCCCACCCACAGGGCCCAUUGGGCGCUAGCACUCUGGUAUCACGGUACCUUUGUGCGCCUGUUUUACC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGUAAAACAGCCUGUGGGUUGAUCCCACCCACAGGGCCCAUUGGGCGCUAGCACUCUGGUAUCACGGUACCUUUGUGCGCCUGUUUUACC 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 90 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: 455 n_atoms_counter: 455 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(.(((((((((((..................))))((((...))))((..((((...(((((....)))))...))))))))))))).)._ nucl1: 12, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 11, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 10, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 9, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 38, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 37, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 36, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 35, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 61, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 60, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 59, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 58, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 57, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 53, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 52, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 51, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 50, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 47, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 46, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 8, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 7, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 6, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 5, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 4, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 3, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 2, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 0, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 88 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 90.000000 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/9dcf-3d247f19/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/9dcf-3d247f19/inputs/seq.fa: 1 curr_seq: _GGUAAAACAGCCUGUGGGUUGAUCCCACCCACAGGGCCCAUUGGGCGCUAGCACUCUGGUAUCACGGUACCUUUGUGCGCCUGUUUUACC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGUAAAACAGCCUGUGGGUUGAUCCCACCCACAGGGCCCAUUGGGCGCUAGCACUCUGGUAUCACGGUACCUUUGUGCGCCUGUUUUACC 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 90 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: 455 n_atoms_counter: 455 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(.(((((((((((..................))))((((...))))((..((((...(((((....)))))...))))))))))))).)._ nucl1: 12, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 11, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 10, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 9, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 38, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 37, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 36, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 35, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 61, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 60, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 59, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 58, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 57, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 53, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 52, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 51, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 50, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 47, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 46, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 8, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 7, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 6, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 5, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 4, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 3, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 2, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 0, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 88 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 90.000000 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/9dcf-3d247f19/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/9dcf-3d247f19/inputs/seq.fa: 1 curr_seq: _GGUAAAACAGCCUGUGGGUUGAUCCCACCCACAGGGCCCAUUGGGCGCUAGCACUCUGGUAUCACGGUACCUUUGUGCGCCUGUUUUACC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGUAAAACAGCCUGUGGGUUGAUCCCACCCACAGGGCCCAUUGGGCGCUAGCACUCUGGUAUCACGGUACCUUUGUGCGCCUGUUUUACC 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 90 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: 455 n_atoms_counter: 455 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(.(((((((((((..................))))((((...))))((..((((...(((((....)))))...))))))))))))).)._ nucl1: 12, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 11, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 10, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 9, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 38, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 37, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 36, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 35, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 61, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 60, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 59, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 58, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 57, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 53, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 52, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 51, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 50, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 47, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 46, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 8, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 7, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 6, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 5, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 4, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 3, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 2, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 0, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 88 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 90.000000 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/9dcf-3d247f19/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/9dcf-3d247f19/inputs/seq.fa: 1 curr_seq: _GGUAAAACAGCCUGUGGGUUGAUCCCACCCACAGGGCCCAUUGGGCGCUAGCACUCUGGUAUCACGGUACCUUUGUGCGCCUGUUUUACC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGUAAAACAGCCUGUGGGUUGAUCCCACCCACAGGGCCCAUUGGGCGCUAGCACUCUGGUAUCACGGUACCUUUGUGCGCCUGUUUUACC 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 90 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: 455 n_atoms_counter: 455 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(.(((((((((((..................))))((((...))))((..((((...(((((....)))))...))))))))))))).)._ nucl1: 12, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 11, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 10, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 9, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 38, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 37, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 36, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 35, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 61, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 60, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 59, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 58, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 57, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 53, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 52, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 51, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 50, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 47, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 46, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 8, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 7, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 6, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 5, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 4, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 3, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 2, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 0, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 88 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 90.000000 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/9dcf-3d247f19/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/9dcf-3d247f19/inputs/seq.fa: 1 curr_seq: _GGUAAAACAGCCUGUGGGUUGAUCCCACCCACAGGGCCCAUUGGGCGCUAGCACUCUGGUAUCACGGUACCUUUGUGCGCCUGUUUUACC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGUAAAACAGCCUGUGGGUUGAUCCCACCCACAGGGCCCAUUGGGCGCUAGCACUCUGGUAUCACGGUACCUUUGUGCGCCUGUUUUACC 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 90 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: 455 n_atoms_counter: 455 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(.(((((((((((..................))))((((...))))((..((((...(((((....)))))...))))))))))))).)._ nucl1: 12, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 11, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 10, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 9, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 38, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 37, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 36, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 35, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 61, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 60, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 59, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 58, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 57, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 53, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 52, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 51, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 50, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 47, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 46, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 8, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 7, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 6, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 5, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 4, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 3, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 2, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 0, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 88 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 90.000000 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/9dcf-3d247f19/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/9dcf-3d247f19/inputs/seq.fa: 1 curr_seq: _GGUAAAACAGCCUGUGGGUUGAUCCCACCCACAGGGCCCAUUGGGCGCUAGCACUCUGGUAUCACGGUACCUUUGUGCGCCUGUUUUACC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGUAAAACAGCCUGUGGGUUGAUCCCACCCACAGGGCCCAUUGGGCGCUAGCACUCUGGUAUCACGGUACCUUUGUGCGCCUGUUUUACC 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 90 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: 455 n_atoms_counter: 455 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(.(((((((((((..................))))((((...))))((..((((...(((((....)))))...))))))))))))).)._ nucl1: 12, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 11, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 10, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 9, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 38, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 37, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 36, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 35, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 61, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 60, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 59, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 58, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 57, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 53, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 52, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 51, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 50, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 47, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 46, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 8, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 7, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 6, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 5, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 4, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 3, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 2, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 0, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 88 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 90.000000 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/9dcf-3d247f19/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/9dcf-3d247f19/inputs/seq.fa: 1 curr_seq: _GGUAAAACAGCCUGUGGGUUGAUCCCACCCACAGGGCCCAUUGGGCGCUAGCACUCUGGUAUCACGGUACCUUUGUGCGCCUGUUUUACC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGUAAAACAGCCUGUGGGUUGAUCCCACCCACAGGGCCCAUUGGGCGCUAGCACUCUGGUAUCACGGUACCUUUGUGCGCCUGUUUUACC 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 90 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: 455 n_atoms_counter: 455 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(.(((((((((((..................))))((((...))))((..((((...(((((....)))))...))))))))))))).)._ nucl1: 12, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 11, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 10, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 9, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 38, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 37, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 36, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 35, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 61, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 60, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 59, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 58, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 57, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 53, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 52, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 51, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 50, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 47, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 46, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 8, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 7, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 6, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 5, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 4, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 3, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 2, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 0, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 88 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 90.000000 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/9dcf-3d247f19/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/9dcf-3d247f19/inputs/seq.fa: 1 curr_seq: _GGUAAAACAGCCUGUGGGUUGAUCCCACCCACAGGGCCCAUUGGGCGCUAGCACUCUGGUAUCACGGUACCUUUGUGCGCCUGUUUUACC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GGUAAAACAGCCUGUGGGUUGAUCCCACCCACAGGGCCCAUUGGGCGCUAGCACUCUGGUAUCACGGUACCUUUGUGCGCCUGUUUUACC 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 90 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: 455 n_atoms_counter: 455 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _(.(((((((((((..................))))((((...))))((..((((...(((((....)))))...))))))))))))).)._ nucl1: 12, chain1: 0, <---> nucl2: 31, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 31 nucl1: 11, chain1: 0, <---> nucl2: 32, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 32 nucl1: 10, chain1: 0, <---> nucl2: 33, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 33 nucl1: 9, chain1: 0, <---> nucl2: 34, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 34 nucl1: 38, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 38, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 37, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 37, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 36, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 36, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 35, chain1: 0, <---> nucl2: 45, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 35, chainIndex_2: 0, nuclIndex_2: 45 nucl1: 61, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 61, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 60, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 60, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 59, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 59, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 58, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 58, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 57, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 53, chain1: 0, <---> nucl2: 74, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 74 nucl1: 52, chain1: 0, <---> nucl2: 75, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 75 nucl1: 51, chain1: 0, <---> nucl2: 76, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 76 nucl1: 50, chain1: 0, <---> nucl2: 77, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 77 nucl1: 47, chain1: 0, <---> nucl2: 78, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 47, chainIndex_2: 0, nuclIndex_2: 78 nucl1: 46, chain1: 0, <---> nucl2: 79, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 46, chainIndex_2: 0, nuclIndex_2: 79 nucl1: 8, chain1: 0, <---> nucl2: 80, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 80 nucl1: 7, chain1: 0, <---> nucl2: 81, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 81 nucl1: 6, chain1: 0, <---> nucl2: 82, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 82 nucl1: 5, chain1: 0, <---> nucl2: 83, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 83 nucl1: 4, chain1: 0, <---> nucl2: 84, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 4, chainIndex_2: 0, nuclIndex_2: 84 nucl1: 3, chain1: 0, <---> nucl2: 85, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 85 nucl1: 2, chain1: 0, <---> nucl2: 86, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 86 nucl1: 0, chain1: 0, <---> nucl2: 88, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 88 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 90.000000 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: 1108.354130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1108.354130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.524668 (E_RNA) where: Base-Base interactions energy: -10.978 where: short stacking energy: -10.978 Base-Backbone interact. energy: -0.000 local terms energy: -350.546259 where: bonds (distance) C4'-P energy: -87.442 bonds (distance) P-C4' energy: -81.413 flat angles C4'-P-C4' energy: -66.080 flat angles P-C4'-P energy: -75.589 tors. eta vs tors. theta energy: -40.022 Dist. restrs. and SS energy: 1469.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: 1108.354130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1108.354130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.524668 (E_RNA) where: Base-Base interactions energy: -10.978 where: short stacking energy: -10.978 Base-Backbone interact. energy: -0.000 local terms energy: -350.546259 where: bonds (distance) C4'-P energy: -87.442 bonds (distance) P-C4' energy: -81.413 flat angles C4'-P-C4' energy: -66.080 flat angles P-C4'-P energy: -75.589 tors. eta vs tors. theta energy: -40.022 Dist. restrs. and SS energy: 1469.879 (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: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: 1108.354130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1108.354130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.524668 (E_RNA) where: Base-Base interactions energy: -10.978 where: short stacking energy: -10.978 Base-Backbone interact. energy: -0.000 local terms energy: -350.546259 where: bonds (distance) C4'-P energy: -87.442 bonds (distance) P-C4' energy: -81.413 flat angles C4'-P-C4' energy: -66.080 flat angles P-C4'-P energy: -75.589 tors. eta vs tors. theta energy: -40.022 Dist. restrs. and SS energy: 1469.879 (S_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: 1108.354130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1108.354130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.524668 (E_RNA) where: Base-Base interactions energy: -10.978 where: short stacking energy: -10.978 Base-Backbone interact. energy: -0.000 local terms energy: -350.546259 where: bonds (distance) C4'-P energy: -87.442 bonds (distance) P-C4' energy: -81.413 flat angles C4'-P-C4' energy: -66.080 flat angles P-C4'-P energy: -75.589 tors. eta vs tors. theta energy: -40.022 Dist. restrs. and SS energy: 1469.879 (S_DIST_RNA) chem. 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: 1108.354130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1108.354130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.524668 (E_RNA) where: Base-Base interactions energy: -10.978 where: short stacking energy: -10.978 Base-Backbone interact. energy: -0.000 local terms energy: -350.546259 where: bonds (distance) C4'-P energy: -87.442 bonds (distance) P-C4' energy: -81.413 flat angles C4'-P-C4' energy: -66.080 flat angles P-C4'-P energy: -75.589 tors. eta vs tors. theta energy: -40.022 Dist. restrs. and SS energy: 1469.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 1108.354130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1108.354130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.524668 (E_RNA) where: Base-Base interactions energy: -10.978 where: short stacking energy: -10.978 Base-Backbone interact. energy: -0.000 local terms energy: -350.546259 where: bonds (distance) C4'-P energy: -87.442 bonds (distance) P-C4' energy: -81.413 flat angles C4'-P-C4' energy: -66.080 flat angles P-C4'-P energy: -75.589 tors. eta vs tors. theta energy: -40.022 Dist. restrs. and SS energy: 1469.879 (S_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: 1108.354130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1108.354130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.524668 (E_RNA) where: Base-Base interactions energy: -10.978 where: short stacking energy: -10.978 Base-Backbone interact. energy: -0.000 local terms energy: -350.546259 where: bonds (distance) C4'-P energy: -87.442 bonds (distance) P-C4' energy: -81.413 flat angles C4'-P-C4' energy: -66.080 flat angles P-C4'-P energy: -75.589 tors. eta vs tors. theta energy: -40.022 Dist. restrs. and SS energy: 1469.879 (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: 8 ===================================== Write number: 1 Temperature: 1.250000 Total energy: 1108.354130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1108.354130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.524668 (E_RNA) where: Base-Base interactions energy: -10.978 where: short stacking energy: -10.978 Base-Backbone interact. energy: -0.000 local terms energy: -350.546259 where: bonds (distance) C4'-P energy: -87.442 bonds (distance) P-C4' energy: -81.413 flat angles C4'-P-C4' energy: -66.080 flat angles P-C4'-P energy: -75.589 tors. eta vs tors. theta energy: -40.022 Dist. restrs. and SS energy: 1469.879 (S_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: 1108.354130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1108.354130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.524668 (E_RNA) where: Base-Base interactions energy: -10.978 where: short stacking energy: -10.978 Base-Backbone interact. energy: -0.000 local terms energy: -350.546259 where: bonds (distance) C4'-P energy: -87.442 bonds (distance) P-C4' energy: -81.413 flat angles C4'-P-C4' energy: -66.080 flat angles P-C4'-P energy: -75.589 tors. eta vs tors. theta energy: -40.022 Dist. restrs. and SS energy: 1469.879 (S_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: 1108.354130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1108.354130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.524668 (E_RNA) where: Base-Base interactions energy: -10.978 where: short stacking energy: -10.978 Base-Backbone interact. energy: -0.000 local terms energy: -350.546259 where: bonds (distance) C4'-P energy: -87.442 bonds (distance) P-C4' energy: -81.413 flat angles C4'-P-C4' energy: -66.080 flat angles P-C4'-P energy: -75.589 tors. eta vs tors. theta energy: -40.022 Dist. restrs. and SS energy: 1469.879 (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: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -623.941271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.941271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.883693 (E_RNA) where: Base-Base interactions energy: -415.627 where: short stacking energy: -170.449 Base-Backbone interact. energy: -2.695 local terms energy: -229.561541 where: bonds (distance) C4'-P energy: -60.972 bonds (distance) P-C4' energy: -53.952 flat angles C4'-P-C4' energy: -46.109 flat angles P-C4'-P energy: -37.244 tors. eta vs tors. theta energy: -31.285 Dist. restrs. and SS energy: 23.942 (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: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -728.831245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.831245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.869336 (E_RNA) where: Base-Base interactions energy: -481.402 where: short stacking energy: -191.318 Base-Backbone interact. energy: -1.430 local terms energy: -261.037418 where: bonds (distance) C4'-P energy: -52.271 bonds (distance) P-C4' energy: -59.561 flat angles C4'-P-C4' energy: -59.647 flat angles P-C4'-P energy: -44.278 tors. eta vs tors. theta energy: -45.280 Dist. restrs. and SS energy: 15.038 (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: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -675.985131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.985131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.484542 (E_RNA) where: Base-Base interactions energy: -468.293 where: short stacking energy: -182.601 Base-Backbone interact. energy: 1.519 local terms energy: -224.710909 where: bonds (distance) C4'-P energy: -58.869 bonds (distance) P-C4' energy: -54.301 flat angles C4'-P-C4' energy: -41.021 flat angles P-C4'-P energy: -22.769 tors. eta vs tors. theta energy: -47.752 Dist. restrs. and SS energy: 15.499 (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: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -571.098158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.098158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.204010 (E_RNA) where: Base-Base interactions energy: -386.279 where: short stacking energy: -166.295 Base-Backbone interact. energy: -0.772 local terms energy: -207.152857 where: bonds (distance) C4'-P energy: -57.689 bonds (distance) P-C4' energy: -46.501 flat angles C4'-P-C4' energy: -50.613 flat angles P-C4'-P energy: -24.482 tors. eta vs tors. theta energy: -27.868 Dist. restrs. and SS energy: 23.106 (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: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -594.347938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.347938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.851284 (E_RNA) where: Base-Base interactions energy: -391.248 where: short stacking energy: -168.840 Base-Backbone interact. energy: -0.320 local terms energy: -235.283095 where: bonds (distance) C4'-P energy: -51.415 bonds (distance) P-C4' energy: -54.508 flat angles C4'-P-C4' energy: -53.132 flat angles P-C4'-P energy: -31.944 tors. eta vs tors. theta energy: -44.285 Dist. restrs. and SS energy: 32.503 (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: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -600.357083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.357083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.332841 (E_RNA) where: Base-Base interactions energy: -425.744 where: short stacking energy: -174.713 Base-Backbone interact. energy: 0.583 local terms energy: -213.172245 where: bonds (distance) C4'-P energy: -46.177 bonds (distance) P-C4' energy: -45.130 flat angles C4'-P-C4' energy: -45.854 flat angles P-C4'-P energy: -35.487 tors. eta vs tors. theta energy: -40.525 Dist. restrs. and SS energy: 37.976 (S_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: -662.751720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.751720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.003101 (E_RNA) where: Base-Base interactions energy: -477.837 where: short stacking energy: -190.017 Base-Backbone interact. energy: -1.006 local terms energy: -218.160193 where: bonds (distance) C4'-P energy: -53.309 bonds (distance) P-C4' energy: -54.019 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -29.188 tors. eta vs tors. theta energy: -48.356 Dist. restrs. and SS energy: 34.251 (S_DIST_RNA) chem. 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: -559.167353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.167353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.228491 (E_RNA) where: Base-Base interactions energy: -367.296 where: short stacking energy: -156.886 Base-Backbone interact. energy: 0.347 local terms energy: -212.279224 where: bonds (distance) C4'-P energy: -48.304 bonds (distance) P-C4' energy: -52.322 flat angles C4'-P-C4' energy: -52.437 flat angles P-C4'-P energy: -24.736 tors. eta vs tors. theta energy: -34.480 Dist. restrs. and SS energy: 20.061 (S_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: -447.008084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.008084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.766185 (E_RNA) where: Base-Base interactions energy: -287.895 where: short stacking energy: -129.017 Base-Backbone interact. energy: -2.257 local terms energy: -184.614782 where: bonds (distance) C4'-P energy: -42.138 bonds (distance) P-C4' energy: -43.518 flat angles C4'-P-C4' energy: -48.930 flat angles P-C4'-P energy: -29.345 tors. eta vs tors. theta energy: -20.684 Dist. restrs. and SS energy: 27.758 (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: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -451.773273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.773273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.663006 (E_RNA) where: Base-Base interactions energy: -306.635 where: short stacking energy: -120.543 Base-Backbone interact. energy: -0.675 local terms energy: -169.353617 where: bonds (distance) C4'-P energy: -39.478 bonds (distance) P-C4' energy: -57.365 flat angles C4'-P-C4' energy: -33.861 flat angles P-C4'-P energy: -25.866 tors. eta vs tors. theta energy: -12.784 Dist. restrs. and SS energy: 24.890 (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: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -645.651395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.651395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.250271 (E_RNA) where: Base-Base interactions energy: -432.892 where: short stacking energy: -184.310 Base-Backbone interact. energy: -1.428 local terms energy: -243.930468 where: bonds (distance) C4'-P energy: -57.213 bonds (distance) P-C4' energy: -61.210 flat angles C4'-P-C4' energy: -54.543 flat angles P-C4'-P energy: -38.179 tors. eta vs tors. theta energy: -32.785 Dist. restrs. and SS energy: 32.599 (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: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -780.218476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.218476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.503332 (E_RNA) where: Base-Base interactions energy: -563.816 where: short stacking energy: -223.643 Base-Backbone interact. energy: -2.044 local terms energy: -232.644258 where: bonds (distance) C4'-P energy: -48.390 bonds (distance) P-C4' energy: -58.501 flat angles C4'-P-C4' energy: -48.498 flat angles P-C4'-P energy: -24.943 tors. eta vs tors. theta energy: -52.312 Dist. restrs. and SS energy: 18.285 (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: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -753.505819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.505819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.115928 (E_RNA) where: Base-Base interactions energy: -513.084 where: short stacking energy: -217.397 Base-Backbone interact. energy: -0.767 local terms energy: -255.264041 where: bonds (distance) C4'-P energy: -49.956 bonds (distance) P-C4' energy: -57.787 flat angles C4'-P-C4' energy: -60.060 flat angles P-C4'-P energy: -42.390 tors. eta vs tors. theta energy: -45.072 Dist. restrs. and SS energy: 15.610 (S_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: -637.727804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.727804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.624376 (E_RNA) where: Base-Base interactions energy: -416.437 where: short stacking energy: -162.226 Base-Backbone interact. energy: -1.068 local terms energy: -250.119482 where: bonds (distance) C4'-P energy: -58.097 bonds (distance) P-C4' energy: -48.612 flat angles C4'-P-C4' energy: -56.290 flat angles P-C4'-P energy: -43.507 tors. eta vs tors. theta energy: -43.614 Dist. restrs. and SS energy: 29.897 (S_DIST_RNA) chem. 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: -668.406791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.406791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.449899 (E_RNA) where: Base-Base interactions energy: -455.710 where: short stacking energy: -206.758 Base-Backbone interact. energy: -0.909 local terms energy: -236.831023 where: bonds (distance) C4'-P energy: -47.828 bonds (distance) P-C4' energy: -52.787 flat angles C4'-P-C4' energy: -56.082 flat angles P-C4'-P energy: -32.127 tors. eta vs tors. theta energy: -48.007 Dist. restrs. and SS energy: 25.043 (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: 7 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -761.071880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.071880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.342495 (E_RNA) where: Base-Base interactions energy: -565.875 where: short stacking energy: -228.553 Base-Backbone interact. energy: -0.194 local terms energy: -214.274080 where: bonds (distance) C4'-P energy: -44.534 bonds (distance) P-C4' energy: -56.932 flat angles C4'-P-C4' energy: -52.293 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -43.259 Dist. restrs. and SS energy: 19.271 (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: 6 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -618.905359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.905359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.418130 (E_RNA) where: Base-Base interactions energy: -456.331 where: short stacking energy: -178.254 Base-Backbone interact. energy: -1.257 local terms energy: -188.830213 where: bonds (distance) C4'-P energy: -49.568 bonds (distance) P-C4' energy: -33.819 flat angles C4'-P-C4' energy: -37.364 flat angles P-C4'-P energy: -35.492 tors. eta vs tors. theta energy: -32.588 Dist. restrs. and SS energy: 27.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -617.334171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.334171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.287261 (E_RNA) where: Base-Base interactions energy: -429.779 where: short stacking energy: -167.472 Base-Backbone interact. energy: -0.459 local terms energy: -208.049574 where: bonds (distance) C4'-P energy: -44.025 bonds (distance) P-C4' energy: -35.007 flat angles C4'-P-C4' energy: -52.422 flat angles P-C4'-P energy: -35.097 tors. eta vs tors. theta energy: -41.498 Dist. restrs. and SS energy: 20.953 (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: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -637.348206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.348206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.074521 (E_RNA) where: Base-Base interactions energy: -462.412 where: short stacking energy: -182.995 Base-Backbone interact. energy: 3.023 local terms energy: -204.685905 where: bonds (distance) C4'-P energy: -45.312 bonds (distance) P-C4' energy: -49.194 flat angles C4'-P-C4' energy: -44.852 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: -44.763 Dist. restrs. and SS energy: 26.726 (S_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: -485.200274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.200274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.211633 (E_RNA) where: Base-Base interactions energy: -323.788 where: short stacking energy: -142.001 Base-Backbone interact. energy: 1.307 local terms energy: -192.730633 where: bonds (distance) C4'-P energy: -52.971 bonds (distance) P-C4' energy: -43.942 flat angles C4'-P-C4' energy: -34.599 flat angles P-C4'-P energy: -33.242 tors. eta vs tors. theta energy: -27.978 Dist. restrs. and SS energy: 30.011 (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: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -828.325662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.325662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.190691 (E_RNA) where: Base-Base interactions energy: -571.938 where: short stacking energy: -244.073 Base-Backbone interact. energy: -1.409 local terms energy: -270.843802 where: bonds (distance) C4'-P energy: -60.258 bonds (distance) P-C4' energy: -60.240 flat angles C4'-P-C4' energy: -60.978 flat angles P-C4'-P energy: -35.749 tors. eta vs tors. theta energy: -53.618 Dist. restrs. and SS energy: 15.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -696.137362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.137362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.591010 (E_RNA) where: Base-Base interactions energy: -482.486 where: short stacking energy: -196.447 Base-Backbone interact. energy: -0.313 local terms energy: -236.791981 where: bonds (distance) C4'-P energy: -52.557 bonds (distance) P-C4' energy: -57.901 flat angles C4'-P-C4' energy: -49.273 flat angles P-C4'-P energy: -32.353 tors. eta vs tors. theta energy: -44.708 Dist. restrs. and SS energy: 23.454 (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: 2 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -759.859158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.859158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.638817 (E_RNA) where: Base-Base interactions energy: -531.071 where: short stacking energy: -229.041 Base-Backbone interact. energy: -0.922 local terms energy: -246.646749 where: bonds (distance) C4'-P energy: -54.202 bonds (distance) P-C4' energy: -47.312 flat angles C4'-P-C4' energy: -57.736 flat angles P-C4'-P energy: -36.107 tors. eta vs tors. theta energy: -51.290 Dist. restrs. and SS energy: 18.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -750.552628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.552628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.228653 (E_RNA) where: Base-Base interactions energy: -524.028 where: short stacking energy: -210.595 Base-Backbone interact. energy: -2.345 local terms energy: -243.856157 where: bonds (distance) C4'-P energy: -56.848 bonds (distance) P-C4' energy: -53.940 flat angles C4'-P-C4' energy: -53.213 flat angles P-C4'-P energy: -28.307 tors. eta vs tors. theta energy: -51.547 Dist. restrs. and SS energy: 19.676 (S_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: -800.687765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.687765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.967202 (E_RNA) where: Base-Base interactions energy: -593.194 where: short stacking energy: -223.890 Base-Backbone interact. energy: 0.963 local terms energy: -227.736229 where: bonds (distance) C4'-P energy: -47.164 bonds (distance) P-C4' energy: -56.001 flat angles C4'-P-C4' energy: -48.202 flat angles P-C4'-P energy: -27.396 tors. eta vs tors. theta energy: -48.974 Dist. restrs. and SS energy: 19.279 (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: 4 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -649.129592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.129592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.151664 (E_RNA) where: Base-Base interactions energy: -442.477 where: short stacking energy: -199.873 Base-Backbone interact. energy: 3.671 local terms energy: -238.345727 where: bonds (distance) C4'-P energy: -47.092 bonds (distance) P-C4' energy: -55.918 flat angles C4'-P-C4' energy: -55.248 flat angles P-C4'-P energy: -42.169 tors. eta vs tors. theta energy: -37.920 Dist. restrs. and SS energy: 28.022 (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: 8 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -678.252316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.252316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.591161 (E_RNA) where: Base-Base interactions energy: -489.598 where: short stacking energy: -175.715 Base-Backbone interact. energy: 2.731 local terms energy: -206.724234 where: bonds (distance) C4'-P energy: -38.591 bonds (distance) P-C4' energy: -45.349 flat angles C4'-P-C4' energy: -52.735 flat angles P-C4'-P energy: -35.412 tors. eta vs tors. theta energy: -34.637 Dist. restrs. and SS energy: 15.339 (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: 4 Temperature: 1.250000 Total energy: -655.295015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.295015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.623791 (E_RNA) where: Base-Base interactions energy: -477.180 where: short stacking energy: -193.741 Base-Backbone interact. energy: -1.251 local terms energy: -210.193099 where: bonds (distance) C4'-P energy: -35.502 bonds (distance) P-C4' energy: -50.266 flat angles C4'-P-C4' energy: -50.347 flat angles P-C4'-P energy: -29.192 tors. eta vs tors. theta energy: -44.886 Dist. restrs. and SS energy: 33.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -731.093502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.093502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.890930 (E_RNA) where: Base-Base interactions energy: -531.722 where: short stacking energy: -208.613 Base-Backbone interact. energy: -0.489 local terms energy: -217.679364 where: bonds (distance) C4'-P energy: -39.171 bonds (distance) P-C4' energy: -39.993 flat angles C4'-P-C4' energy: -60.266 flat angles P-C4'-P energy: -28.133 tors. eta vs tors. theta energy: -50.116 Dist. restrs. and SS energy: 18.797 (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: 10 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -510.276732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.276732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.532610 (E_RNA) where: Base-Base interactions energy: -349.232 where: short stacking energy: -133.725 Base-Backbone interact. energy: -0.502 local terms energy: -181.798601 where: bonds (distance) C4'-P energy: -45.034 bonds (distance) P-C4' energy: -39.325 flat angles C4'-P-C4' energy: -38.354 flat angles P-C4'-P energy: -29.595 tors. eta vs tors. theta energy: -29.491 Dist. restrs. and SS energy: 21.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -818.909332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.909332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.880680 (E_RNA) where: Base-Base interactions energy: -567.810 where: short stacking energy: -228.779 Base-Backbone interact. energy: -0.024 local terms energy: -272.046829 where: bonds (distance) C4'-P energy: -60.745 bonds (distance) P-C4' energy: -58.950 flat angles C4'-P-C4' energy: -57.645 flat angles P-C4'-P energy: -36.768 tors. eta vs tors. theta energy: -57.938 Dist. restrs. and SS energy: 20.971 (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: 2 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -796.837578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.837578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.194271 (E_RNA) where: Base-Base interactions energy: -525.698 where: short stacking energy: -222.124 Base-Backbone interact. energy: -0.998 local terms energy: -279.498360 where: bonds (distance) C4'-P energy: -58.994 bonds (distance) P-C4' energy: -64.127 flat angles C4'-P-C4' energy: -61.561 flat angles P-C4'-P energy: -40.221 tors. eta vs tors. theta energy: -54.596 Dist. restrs. and SS energy: 9.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -691.477030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.477030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.774368 (E_RNA) where: Base-Base interactions energy: -468.522 where: short stacking energy: -186.004 Base-Backbone interact. energy: 4.581 local terms energy: -247.833967 where: bonds (distance) C4'-P energy: -50.635 bonds (distance) P-C4' energy: -52.997 flat angles C4'-P-C4' energy: -58.667 flat angles P-C4'-P energy: -42.970 tors. eta vs tors. theta energy: -42.564 Dist. restrs. and SS energy: 20.297 (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: 7 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -856.689611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.689611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.193187 (E_RNA) where: Base-Base interactions energy: -632.063 where: short stacking energy: -242.722 Base-Backbone interact. energy: 0.937 local terms energy: -247.067872 where: bonds (distance) C4'-P energy: -45.757 bonds (distance) P-C4' energy: -51.924 flat angles C4'-P-C4' energy: -50.212 flat angles P-C4'-P energy: -39.311 tors. eta vs tors. theta energy: -59.863 Dist. restrs. and SS energy: 21.504 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -733.090836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.090836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.236828 (E_RNA) where: Base-Base interactions energy: -507.816 where: short stacking energy: -198.099 Base-Backbone interact. energy: 4.154 local terms energy: -244.574389 where: bonds (distance) C4'-P energy: -48.121 bonds (distance) P-C4' energy: -60.357 flat angles C4'-P-C4' energy: -52.757 flat angles P-C4'-P energy: -41.897 tors. eta vs tors. theta energy: -41.442 Dist. restrs. and SS energy: 15.146 (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: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -709.763965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.763965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.423909 (E_RNA) where: Base-Base interactions energy: -521.889 where: short stacking energy: -201.756 Base-Backbone interact. energy: 0.971 local terms energy: -200.505315 where: bonds (distance) C4'-P energy: -53.529 bonds (distance) P-C4' energy: -46.446 flat angles C4'-P-C4' energy: -44.422 flat angles P-C4'-P energy: -13.812 tors. eta vs tors. theta energy: -42.296 Dist. restrs. and SS energy: 11.660 (S_DIST_RNA) chem. 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: -680.651067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.651067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.588824 (E_RNA) where: Base-Base interactions energy: -477.505 where: short stacking energy: -189.372 Base-Backbone interact. energy: -2.053 local terms energy: -228.030503 where: bonds (distance) C4'-P energy: -50.521 bonds (distance) P-C4' energy: -50.027 flat angles C4'-P-C4' energy: -46.261 flat angles P-C4'-P energy: -34.048 tors. eta vs tors. theta energy: -47.174 Dist. restrs. and SS energy: 26.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -747.025833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.025833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.164598 (E_RNA) where: Base-Base interactions energy: -531.913 where: short stacking energy: -225.601 Base-Backbone interact. energy: -1.822 local terms energy: -234.429378 where: bonds (distance) C4'-P energy: -48.698 bonds (distance) P-C4' energy: -52.052 flat angles C4'-P-C4' energy: -54.565 flat angles P-C4'-P energy: -20.913 tors. eta vs tors. theta energy: -58.201 Dist. restrs. and SS energy: 21.139 (S_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: -727.295201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.295201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.786225 (E_RNA) where: Base-Base interactions energy: -544.630 where: short stacking energy: -216.855 Base-Backbone interact. energy: -0.885 local terms energy: -209.271270 where: bonds (distance) C4'-P energy: -50.116 bonds (distance) P-C4' energy: -40.363 flat angles C4'-P-C4' energy: -35.251 flat angles P-C4'-P energy: -29.857 tors. eta vs tors. theta energy: -53.685 Dist. restrs. and SS energy: 27.491 (S_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: -550.757079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.757079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.159238 (E_RNA) where: Base-Base interactions energy: -392.293 where: short stacking energy: -157.544 Base-Backbone interact. energy: 4.166 local terms energy: -185.032204 where: bonds (distance) C4'-P energy: -45.038 bonds (distance) P-C4' energy: -50.358 flat angles C4'-P-C4' energy: -47.088 flat angles P-C4'-P energy: -10.128 tors. eta vs tors. theta energy: -32.420 Dist. restrs. and SS energy: 22.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -848.178422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.178422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.387863 (E_RNA) where: Base-Base interactions energy: -573.411 where: short stacking energy: -245.317 Base-Backbone interact. energy: -2.099 local terms energy: -286.878111 where: bonds (distance) C4'-P energy: -55.353 bonds (distance) P-C4' energy: -56.368 flat angles C4'-P-C4' energy: -67.929 flat angles P-C4'-P energy: -43.224 tors. eta vs tors. theta energy: -64.004 Dist. restrs. and SS energy: 14.209 (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: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -857.653777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.653777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.579541 (E_RNA) where: Base-Base interactions energy: -594.111 where: short stacking energy: -235.429 Base-Backbone interact. energy: 0.059 local terms energy: -276.527500 where: bonds (distance) C4'-P energy: -61.498 bonds (distance) P-C4' energy: -55.217 flat angles C4'-P-C4' energy: -56.396 flat angles P-C4'-P energy: -36.259 tors. eta vs tors. theta energy: -67.158 Dist. restrs. and SS energy: 12.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -891.498334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.498334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.312941 (E_RNA) where: Base-Base interactions energy: -645.236 where: short stacking energy: -256.904 Base-Backbone interact. energy: -0.722 local terms energy: -266.355095 where: bonds (distance) C4'-P energy: -60.053 bonds (distance) P-C4' energy: -53.401 flat angles C4'-P-C4' energy: -53.784 flat angles P-C4'-P energy: -35.295 tors. eta vs tors. theta energy: -63.822 Dist. restrs. and SS energy: 20.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -703.281555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.281555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.644249 (E_RNA) where: Base-Base interactions energy: -475.769 where: short stacking energy: -219.877 Base-Backbone interact. energy: -1.224 local terms energy: -254.650897 where: bonds (distance) C4'-P energy: -54.977 bonds (distance) P-C4' energy: -61.540 flat angles C4'-P-C4' energy: -50.334 flat angles P-C4'-P energy: -35.073 tors. eta vs tors. theta energy: -52.727 Dist. restrs. and SS energy: 28.363 (S_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: 6 Temperature: 1.100000 Total energy: -741.469217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.469217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.632270 (E_RNA) where: Base-Base interactions energy: -525.061 where: short stacking energy: -211.315 Base-Backbone interact. energy: -0.253 local terms energy: -228.318412 where: bonds (distance) C4'-P energy: -43.068 bonds (distance) P-C4' energy: -48.556 flat angles C4'-P-C4' energy: -53.904 flat angles P-C4'-P energy: -35.096 tors. eta vs tors. theta energy: -47.694 Dist. restrs. and SS energy: 12.163 (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: 6 Temperature: 1.150000 Total energy: -747.104009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.104009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.447406 (E_RNA) where: Base-Base interactions energy: -538.840 where: short stacking energy: -208.534 Base-Backbone interact. energy: 4.455 local terms energy: -230.063008 where: bonds (distance) C4'-P energy: -46.905 bonds (distance) P-C4' energy: -49.700 flat angles C4'-P-C4' energy: -55.504 flat angles P-C4'-P energy: -28.166 tors. eta vs tors. theta energy: -49.788 Dist. restrs. and SS energy: 17.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -801.806017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.806017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.358647 (E_RNA) where: Base-Base interactions energy: -578.057 where: short stacking energy: -229.541 Base-Backbone interact. energy: 0.556 local terms energy: -249.857318 where: bonds (distance) C4'-P energy: -54.079 bonds (distance) P-C4' energy: -51.623 flat angles C4'-P-C4' energy: -45.348 flat angles P-C4'-P energy: -37.678 tors. eta vs tors. theta energy: -61.129 Dist. restrs. and SS energy: 25.553 (S_DIST_RNA) chem. 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: -813.096276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.096276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.243494 (E_RNA) where: Base-Base interactions energy: -587.215 where: short stacking energy: -226.204 Base-Backbone interact. energy: -0.525 local terms energy: -240.503548 where: bonds (distance) C4'-P energy: -42.843 bonds (distance) P-C4' energy: -54.525 flat angles C4'-P-C4' energy: -49.817 flat angles P-C4'-P energy: -33.630 tors. eta vs tors. theta energy: -59.689 Dist. restrs. and SS energy: 15.147 (S_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: 6 Temperature: 1.300000 Total energy: -763.203297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.203297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.250416 (E_RNA) where: Base-Base interactions energy: -548.304 where: short stacking energy: -231.931 Base-Backbone interact. energy: -0.733 local terms energy: -243.214288 where: bonds (distance) C4'-P energy: -44.414 bonds (distance) P-C4' energy: -48.109 flat angles C4'-P-C4' energy: -61.523 flat angles P-C4'-P energy: -30.024 tors. eta vs tors. theta energy: -59.145 Dist. restrs. and SS energy: 29.047 (S_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: 6 Temperature: 1.350000 Total energy: -630.914023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.914023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.003532 (E_RNA) where: Base-Base interactions energy: -455.766 where: short stacking energy: -178.673 Base-Backbone interact. energy: 2.493 local terms energy: -197.730816 where: bonds (distance) C4'-P energy: -42.685 bonds (distance) P-C4' energy: -44.023 flat angles C4'-P-C4' energy: -47.254 flat angles P-C4'-P energy: -28.905 tors. eta vs tors. theta energy: -34.864 Dist. restrs. and SS energy: 20.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -869.677205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.677205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.621210 (E_RNA) where: Base-Base interactions energy: -590.772 where: short stacking energy: -252.176 Base-Backbone interact. energy: -0.810 local terms energy: -291.039110 where: bonds (distance) C4'-P energy: -62.617 bonds (distance) P-C4' energy: -61.656 flat angles C4'-P-C4' energy: -58.885 flat angles P-C4'-P energy: -41.962 tors. eta vs tors. theta energy: -65.919 Dist. restrs. and SS energy: 12.944 (S_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: -915.022384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.022384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.282864 (E_RNA) where: Base-Base interactions energy: -648.688 where: short stacking energy: -278.083 Base-Backbone interact. energy: -1.617 local terms energy: -279.977381 where: bonds (distance) C4'-P energy: -51.396 bonds (distance) P-C4' energy: -54.708 flat angles C4'-P-C4' energy: -61.931 flat angles P-C4'-P energy: -41.602 tors. eta vs tors. theta energy: -70.341 Dist. restrs. and SS energy: 15.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -841.215643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.215643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.952447 (E_RNA) where: Base-Base interactions energy: -606.388 where: short stacking energy: -253.069 Base-Backbone interact. energy: -0.432 local terms energy: -259.132037 where: bonds (distance) C4'-P energy: -52.667 bonds (distance) P-C4' energy: -49.750 flat angles C4'-P-C4' energy: -56.242 flat angles P-C4'-P energy: -32.467 tors. eta vs tors. theta energy: -68.005 Dist. restrs. and SS energy: 24.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -822.198213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.198213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.228575 (E_RNA) where: Base-Base interactions energy: -603.446 where: short stacking energy: -238.819 Base-Backbone interact. energy: -0.475 local terms energy: -233.307619 where: bonds (distance) C4'-P energy: -48.106 bonds (distance) P-C4' energy: -50.510 flat angles C4'-P-C4' energy: -44.749 flat angles P-C4'-P energy: -37.501 tors. eta vs tors. theta energy: -52.441 Dist. restrs. and SS energy: 15.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -710.820692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.820692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.482191 (E_RNA) where: Base-Base interactions energy: -486.549 where: short stacking energy: -195.901 Base-Backbone interact. energy: -2.040 local terms energy: -235.893358 where: bonds (distance) C4'-P energy: -43.122 bonds (distance) P-C4' energy: -52.209 flat angles C4'-P-C4' energy: -52.384 flat angles P-C4'-P energy: -35.594 tors. eta vs tors. theta energy: -52.584 Dist. restrs. and SS energy: 13.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -825.189439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.189439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.016021 (E_RNA) where: Base-Base interactions energy: -600.943 where: short stacking energy: -224.078 Base-Backbone interact. energy: -0.238 local terms energy: -241.834503 where: bonds (distance) C4'-P energy: -48.609 bonds (distance) P-C4' energy: -45.249 flat angles C4'-P-C4' energy: -49.583 flat angles P-C4'-P energy: -36.765 tors. eta vs tors. theta energy: -61.628 Dist. restrs. and SS energy: 17.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -704.805294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.805294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.919382 (E_RNA) where: Base-Base interactions energy: -509.815 where: short stacking energy: -208.900 Base-Backbone interact. energy: 2.747 local terms energy: -211.851744 where: bonds (distance) C4'-P energy: -45.905 bonds (distance) P-C4' energy: -39.553 flat angles C4'-P-C4' energy: -41.356 flat angles P-C4'-P energy: -34.268 tors. eta vs tors. theta energy: -50.769 Dist. restrs. and SS energy: 14.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -870.303965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.303965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.263456 (E_RNA) where: Base-Base interactions energy: -637.052 where: short stacking energy: -250.168 Base-Backbone interact. energy: 0.439 local terms energy: -248.650368 where: bonds (distance) C4'-P energy: -38.425 bonds (distance) P-C4' energy: -53.463 flat angles C4'-P-C4' energy: -59.795 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: -77.573 Dist. restrs. and SS energy: 14.959 (S_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: 7 Temperature: 1.300000 Total energy: -729.904600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.904600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.342864 (E_RNA) where: Base-Base interactions energy: -548.735 where: short stacking energy: -211.791 Base-Backbone interact. energy: -0.739 local terms energy: -206.869061 where: bonds (distance) C4'-P energy: -26.018 bonds (distance) P-C4' energy: -49.683 flat angles C4'-P-C4' energy: -52.194 flat angles P-C4'-P energy: -29.494 tors. eta vs tors. theta energy: -49.480 Dist. restrs. and SS energy: 26.438 (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: 7 Temperature: 1.350000 Total energy: -694.932827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.932827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.793703 (E_RNA) where: Base-Base interactions energy: -502.239 where: short stacking energy: -209.203 Base-Backbone interact. energy: -1.731 local terms energy: -214.823009 where: bonds (distance) C4'-P energy: -39.602 bonds (distance) P-C4' energy: -50.618 flat angles C4'-P-C4' energy: -50.256 flat angles P-C4'-P energy: -31.477 tors. eta vs tors. theta energy: -42.870 Dist. restrs. and SS energy: 23.861 (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: 7 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -948.602706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.602706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.382859 (E_RNA) where: Base-Base interactions energy: -676.001 where: short stacking energy: -282.090 Base-Backbone interact. energy: -0.689 local terms energy: -291.692511 where: bonds (distance) C4'-P energy: -56.175 bonds (distance) P-C4' energy: -59.580 flat angles C4'-P-C4' energy: -62.022 flat angles P-C4'-P energy: -41.569 tors. eta vs tors. theta energy: -72.346 Dist. restrs. and SS energy: 19.780 (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: 2 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -840.888738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.888738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.348982 (E_RNA) where: Base-Base interactions energy: -586.092 where: short stacking energy: -245.524 Base-Backbone interact. energy: -1.547 local terms energy: -267.710127 where: bonds (distance) C4'-P energy: -49.203 bonds (distance) P-C4' energy: -51.946 flat angles C4'-P-C4' energy: -58.521 flat angles P-C4'-P energy: -40.111 tors. eta vs tors. theta energy: -67.929 Dist. restrs. and SS energy: 14.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -844.771101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.771101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.103805 (E_RNA) where: Base-Base interactions energy: -612.662 where: short stacking energy: -246.847 Base-Backbone interact. energy: -0.295 local terms energy: -256.146522 where: bonds (distance) C4'-P energy: -53.547 bonds (distance) P-C4' energy: -55.871 flat angles C4'-P-C4' energy: -58.390 flat angles P-C4'-P energy: -28.598 tors. eta vs tors. theta energy: -59.740 Dist. restrs. and SS energy: 24.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -862.657853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.657853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.128370 (E_RNA) where: Base-Base interactions energy: -618.240 where: short stacking energy: -237.005 Base-Backbone interact. energy: -0.313 local terms energy: -262.575469 where: bonds (distance) C4'-P energy: -53.775 bonds (distance) P-C4' energy: -55.100 flat angles C4'-P-C4' energy: -64.211 flat angles P-C4'-P energy: -38.252 tors. eta vs tors. theta energy: -51.236 Dist. restrs. and SS energy: 18.471 (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: 9 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -928.938119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.938119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.200735 (E_RNA) where: Base-Base interactions energy: -676.656 where: short stacking energy: -278.527 Base-Backbone interact. energy: -1.133 local terms energy: -271.411366 where: bonds (distance) C4'-P energy: -51.214 bonds (distance) P-C4' energy: -52.343 flat angles C4'-P-C4' energy: -59.915 flat angles P-C4'-P energy: -41.982 tors. eta vs tors. theta energy: -65.957 Dist. restrs. and SS energy: 20.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -691.346162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.346162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.764063 (E_RNA) where: Base-Base interactions energy: -514.313 where: short stacking energy: -183.507 Base-Backbone interact. energy: -1.656 local terms energy: -203.795466 where: bonds (distance) C4'-P energy: -37.648 bonds (distance) P-C4' energy: -42.631 flat angles C4'-P-C4' energy: -46.365 flat angles P-C4'-P energy: -38.868 tors. eta vs tors. theta energy: -38.283 Dist. restrs. and SS energy: 28.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -928.534859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.534859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.250801 (E_RNA) where: Base-Base interactions energy: -684.047 where: short stacking energy: -277.833 Base-Backbone interact. energy: -0.372 local terms energy: -274.831883 where: bonds (distance) C4'-P energy: -52.485 bonds (distance) P-C4' energy: -57.890 flat angles C4'-P-C4' energy: -52.679 flat angles P-C4'-P energy: -27.820 tors. eta vs tors. theta energy: -83.958 Dist. restrs. and SS energy: 30.716 (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: 5 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -749.247067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.247067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.958403 (E_RNA) where: Base-Base interactions energy: -529.895 where: short stacking energy: -211.413 Base-Backbone interact. energy: -1.909 local terms energy: -236.154812 where: bonds (distance) C4'-P energy: -43.531 bonds (distance) P-C4' energy: -53.828 flat angles C4'-P-C4' energy: -50.226 flat angles P-C4'-P energy: -38.454 tors. eta vs tors. theta energy: -50.117 Dist. restrs. and SS energy: 18.711 (S_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: 8 Temperature: 1.300000 Total energy: -774.062586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.062586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.887237 (E_RNA) where: Base-Base interactions energy: -576.223 where: short stacking energy: -227.766 Base-Backbone interact. energy: 0.079 local terms energy: -209.743451 where: bonds (distance) C4'-P energy: -41.105 bonds (distance) P-C4' energy: -45.829 flat angles C4'-P-C4' energy: -49.419 flat angles P-C4'-P energy: -22.157 tors. eta vs tors. theta energy: -51.232 Dist. restrs. and SS energy: 11.825 (S_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: 8 Temperature: 1.350000 Total energy: -688.261599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.261599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.744867 (E_RNA) where: Base-Base interactions energy: -512.950 where: short stacking energy: -186.241 Base-Backbone interact. energy: -1.997 local terms energy: -207.797776 where: bonds (distance) C4'-P energy: -40.075 bonds (distance) P-C4' energy: -46.766 flat angles C4'-P-C4' energy: -47.511 flat angles P-C4'-P energy: -21.972 tors. eta vs tors. theta energy: -51.474 Dist. restrs. and SS energy: 34.483 (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: 7 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -945.315188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.315188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.084116 (E_RNA) where: Base-Base interactions energy: -670.064 where: short stacking energy: -272.185 Base-Backbone interact. energy: -0.920 local terms energy: -294.100655 where: bonds (distance) C4'-P energy: -52.464 bonds (distance) P-C4' energy: -65.122 flat angles C4'-P-C4' energy: -62.758 flat angles P-C4'-P energy: -41.787 tors. eta vs tors. theta energy: -71.969 Dist. restrs. and SS energy: 19.769 (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: 3 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -883.471915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.471915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.501327 (E_RNA) where: Base-Base interactions energy: -622.183 where: short stacking energy: -250.761 Base-Backbone interact. energy: -2.061 local terms energy: -277.257951 where: bonds (distance) C4'-P energy: -46.448 bonds (distance) P-C4' energy: -58.680 flat angles C4'-P-C4' energy: -63.935 flat angles P-C4'-P energy: -40.170 tors. eta vs tors. theta energy: -68.024 Dist. restrs. and SS energy: 18.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -831.459941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.459941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.225450 (E_RNA) where: Base-Base interactions energy: -582.522 where: short stacking energy: -244.781 Base-Backbone interact. energy: -1.213 local terms energy: -267.490247 where: bonds (distance) C4'-P energy: -53.100 bonds (distance) P-C4' energy: -53.417 flat angles C4'-P-C4' energy: -58.049 flat angles P-C4'-P energy: -42.452 tors. eta vs tors. theta energy: -60.473 Dist. restrs. and SS energy: 19.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -926.218867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.218867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.135339 (E_RNA) where: Base-Base interactions energy: -685.806 where: short stacking energy: -274.111 Base-Backbone interact. energy: -1.173 local terms energy: -261.155846 where: bonds (distance) C4'-P energy: -44.479 bonds (distance) P-C4' energy: -47.384 flat angles C4'-P-C4' energy: -56.466 flat angles P-C4'-P energy: -44.559 tors. eta vs tors. theta energy: -68.267 Dist. restrs. and SS energy: 21.916 (S_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: 9 Temperature: 1.100000 Total energy: -842.577348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.577348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.349833 (E_RNA) where: Base-Base interactions energy: -624.526 where: short stacking energy: -239.697 Base-Backbone interact. energy: 5.330 local terms energy: -238.153414 where: bonds (distance) C4'-P energy: -41.305 bonds (distance) P-C4' energy: -52.989 flat angles C4'-P-C4' energy: -59.647 flat angles P-C4'-P energy: -32.848 tors. eta vs tors. theta energy: -51.364 Dist. restrs. and SS energy: 14.772 (S_DIST_RNA) chem. 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: -927.805026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.805026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.950074 (E_RNA) where: Base-Base interactions energy: -673.236 where: short stacking energy: -261.951 Base-Backbone interact. energy: 0.211 local terms energy: -274.924288 where: bonds (distance) C4'-P energy: -57.190 bonds (distance) P-C4' energy: -56.905 flat angles C4'-P-C4' energy: -59.850 flat angles P-C4'-P energy: -37.276 tors. eta vs tors. theta energy: -63.703 Dist. restrs. and SS energy: 20.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -688.864678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.864678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.803958 (E_RNA) where: Base-Base interactions energy: -498.776 where: short stacking energy: -183.445 Base-Backbone interact. energy: -1.893 local terms energy: -214.134992 where: bonds (distance) C4'-P energy: -34.063 bonds (distance) P-C4' energy: -48.141 flat angles C4'-P-C4' energy: -57.847 flat angles P-C4'-P energy: -30.757 tors. eta vs tors. theta energy: -43.327 Dist. restrs. and SS energy: 25.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -762.448084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.448084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.262873 (E_RNA) where: Base-Base interactions energy: -542.213 where: short stacking energy: -225.728 Base-Backbone interact. energy: 5.162 local terms energy: -247.211822 where: bonds (distance) C4'-P energy: -48.780 bonds (distance) P-C4' energy: -54.849 flat angles C4'-P-C4' energy: -53.314 flat angles P-C4'-P energy: -33.009 tors. eta vs tors. theta energy: -57.261 Dist. restrs. and SS energy: 21.815 (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: 10 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -761.708684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.708684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.195048 (E_RNA) where: Base-Base interactions energy: -550.144 where: short stacking energy: -207.945 Base-Backbone interact. energy: 1.191 local terms energy: -231.242691 where: bonds (distance) C4'-P energy: -52.287 bonds (distance) P-C4' energy: -47.704 flat angles C4'-P-C4' energy: -56.852 flat angles P-C4'-P energy: -31.753 tors. eta vs tors. theta energy: -42.647 Dist. restrs. and SS energy: 18.486 (S_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: 9 Temperature: 1.350000 Total energy: -745.545731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.545731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.504829 (E_RNA) where: Base-Base interactions energy: -548.727 where: short stacking energy: -211.287 Base-Backbone interact. energy: -0.313 local terms energy: -227.464984 where: bonds (distance) C4'-P energy: -36.985 bonds (distance) P-C4' energy: -49.438 flat angles C4'-P-C4' energy: -50.628 flat angles P-C4'-P energy: -28.899 tors. eta vs tors. theta energy: -61.514 Dist. restrs. and SS energy: 30.959 (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: 7 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -965.617207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.617207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.137375 (E_RNA) where: Base-Base interactions energy: -697.514 where: short stacking energy: -271.682 Base-Backbone interact. energy: -0.680 local terms energy: -287.943600 where: bonds (distance) C4'-P energy: -57.625 bonds (distance) P-C4' energy: -60.324 flat angles C4'-P-C4' energy: -59.289 flat angles P-C4'-P energy: -38.719 tors. eta vs tors. theta energy: -71.986 Dist. restrs. and SS energy: 20.520 (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: 10 Temperature: 0.950000 Total energy: -882.423434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.423434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.862198 (E_RNA) where: Base-Base interactions energy: -622.342 where: short stacking energy: -247.520 Base-Backbone interact. energy: 0.148 local terms energy: -279.667350 where: bonds (distance) C4'-P energy: -56.300 bonds (distance) P-C4' energy: -54.750 flat angles C4'-P-C4' energy: -61.926 flat angles P-C4'-P energy: -39.751 tors. eta vs tors. theta energy: -66.940 Dist. restrs. and SS energy: 19.439 (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: 9 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -989.740147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.740147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.919827 (E_RNA) where: Base-Base interactions energy: -708.658 where: short stacking energy: -279.138 Base-Backbone interact. energy: -2.007 local terms energy: -295.254642 where: bonds (distance) C4'-P energy: -57.256 bonds (distance) P-C4' energy: -52.792 flat angles C4'-P-C4' energy: -68.319 flat angles P-C4'-P energy: -38.713 tors. eta vs tors. theta energy: -78.175 Dist. restrs. and SS energy: 16.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -807.081805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.081805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.879676 (E_RNA) where: Base-Base interactions energy: -578.458 where: short stacking energy: -242.441 Base-Backbone interact. energy: 1.770 local terms energy: -245.190939 where: bonds (distance) C4'-P energy: -45.693 bonds (distance) P-C4' energy: -62.114 flat angles C4'-P-C4' energy: -46.933 flat angles P-C4'-P energy: -36.844 tors. eta vs tors. theta energy: -53.607 Dist. restrs. and SS energy: 14.798 (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: 4 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -934.571718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.571718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.302109 (E_RNA) where: Base-Base interactions energy: -671.561 where: short stacking energy: -267.595 Base-Backbone interact. energy: 0.831 local terms energy: -280.572135 where: bonds (distance) C4'-P energy: -47.310 bonds (distance) P-C4' energy: -55.402 flat angles C4'-P-C4' energy: -59.995 flat angles P-C4'-P energy: -42.691 tors. eta vs tors. theta energy: -75.174 Dist. restrs. and SS energy: 16.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -804.101243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.101243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.165297 (E_RNA) where: Base-Base interactions energy: -597.009 where: short stacking energy: -248.706 Base-Backbone interact. energy: 0.228 local terms energy: -223.384180 where: bonds (distance) C4'-P energy: -49.249 bonds (distance) P-C4' energy: -50.453 flat angles C4'-P-C4' energy: -45.850 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -56.185 Dist. restrs. and SS energy: 16.064 (S_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: 10 Temperature: 1.200000 Total energy: -790.177141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.177141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.816688 (E_RNA) where: Base-Base interactions energy: -569.311 where: short stacking energy: -249.278 Base-Backbone interact. energy: -1.760 local terms energy: -244.746222 where: bonds (distance) C4'-P energy: -38.860 bonds (distance) P-C4' energy: -50.624 flat angles C4'-P-C4' energy: -52.629 flat angles P-C4'-P energy: -38.195 tors. eta vs tors. theta energy: -64.438 Dist. restrs. and SS energy: 25.640 (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: 1 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -704.253305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.253305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.416247 (E_RNA) where: Base-Base interactions energy: -515.335 where: short stacking energy: -206.591 Base-Backbone interact. energy: 4.120 local terms energy: -224.201043 where: bonds (distance) C4'-P energy: -47.842 bonds (distance) P-C4' energy: -43.708 flat angles C4'-P-C4' energy: -49.827 flat angles P-C4'-P energy: -35.473 tors. eta vs tors. theta energy: -47.352 Dist. restrs. and SS energy: 31.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -767.459649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.459649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.437942 (E_RNA) where: Base-Base interactions energy: -554.877 where: short stacking energy: -215.001 Base-Backbone interact. energy: -0.671 local terms energy: -224.889437 where: bonds (distance) C4'-P energy: -40.076 bonds (distance) P-C4' energy: -37.238 flat angles C4'-P-C4' energy: -54.602 flat angles P-C4'-P energy: -31.041 tors. eta vs tors. theta energy: -61.932 Dist. restrs. and SS energy: 12.978 (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: 6 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -699.046517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.046517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.149121 (E_RNA) where: Base-Base interactions energy: -506.709 where: short stacking energy: -203.533 Base-Backbone interact. energy: -0.539 local terms energy: -228.901166 where: bonds (distance) C4'-P energy: -30.976 bonds (distance) P-C4' energy: -57.097 flat angles C4'-P-C4' energy: -50.020 flat angles P-C4'-P energy: -42.624 tors. eta vs tors. theta energy: -48.185 Dist. restrs. and SS energy: 37.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -953.554820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.554820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.406356 (E_RNA) where: Base-Base interactions energy: -692.514 where: short stacking energy: -277.469 Base-Backbone interact. energy: 1.573 local terms energy: -288.465680 where: bonds (distance) C4'-P energy: -52.519 bonds (distance) P-C4' energy: -58.883 flat angles C4'-P-C4' energy: -69.512 flat angles P-C4'-P energy: -34.542 tors. eta vs tors. theta energy: -73.010 Dist. restrs. and SS energy: 25.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -1016.629796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.629796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.180450 (E_RNA) where: Base-Base interactions energy: -728.584 where: short stacking energy: -285.824 Base-Backbone interact. energy: -3.446 local terms energy: -298.150330 where: bonds (distance) C4'-P energy: -53.163 bonds (distance) P-C4' energy: -63.295 flat angles C4'-P-C4' energy: -62.717 flat angles P-C4'-P energy: -37.637 tors. eta vs tors. theta energy: -81.337 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: 3, replica: 3 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -856.553501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.553501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.267281 (E_RNA) where: Base-Base interactions energy: -602.365 where: short stacking energy: -244.048 Base-Backbone interact. energy: -1.365 local terms energy: -276.537202 where: bonds (distance) C4'-P energy: -54.436 bonds (distance) P-C4' energy: -52.660 flat angles C4'-P-C4' energy: -59.987 flat angles P-C4'-P energy: -47.548 tors. eta vs tors. theta energy: -61.907 Dist. restrs. and SS energy: 23.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -945.706565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.706565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.035035 (E_RNA) where: Base-Base interactions energy: -689.703 where: short stacking energy: -272.066 Base-Backbone interact. energy: -0.194 local terms energy: -274.138088 where: bonds (distance) C4'-P energy: -58.178 bonds (distance) P-C4' energy: -50.895 flat angles C4'-P-C4' energy: -58.845 flat angles P-C4'-P energy: -31.260 tors. eta vs tors. theta energy: -74.960 Dist. restrs. and SS energy: 18.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -792.022307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.022307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.442982 (E_RNA) where: Base-Base interactions energy: -562.694 where: short stacking energy: -206.437 Base-Backbone interact. energy: -3.198 local terms energy: -244.550595 where: bonds (distance) C4'-P energy: -53.855 bonds (distance) P-C4' energy: -51.692 flat angles C4'-P-C4' energy: -55.072 flat angles P-C4'-P energy: -34.822 tors. eta vs tors. theta energy: -49.109 Dist. restrs. and SS energy: 18.421 (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: 8 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -815.752042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.752042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.754405 (E_RNA) where: Base-Base interactions energy: -584.960 where: short stacking energy: -239.001 Base-Backbone interact. energy: 0.776 local terms energy: -251.570780 where: bonds (distance) C4'-P energy: -47.117 bonds (distance) P-C4' energy: -50.267 flat angles C4'-P-C4' energy: -61.631 flat angles P-C4'-P energy: -33.423 tors. eta vs tors. theta energy: -59.133 Dist. restrs. and SS energy: 20.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -868.642586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.642586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.205447 (E_RNA) where: Base-Base interactions energy: -636.219 where: short stacking energy: -249.139 Base-Backbone interact. energy: 0.407 local terms energy: -252.393440 where: bonds (distance) C4'-P energy: -46.749 bonds (distance) P-C4' energy: -47.980 flat angles C4'-P-C4' energy: -60.328 flat angles P-C4'-P energy: -29.725 tors. eta vs tors. theta energy: -67.611 Dist. restrs. and SS energy: 19.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -788.358233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.358233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.175568 (E_RNA) where: Base-Base interactions energy: -572.720 where: short stacking energy: -227.790 Base-Backbone interact. energy: -1.917 local terms energy: -227.537916 where: bonds (distance) C4'-P energy: -57.682 bonds (distance) P-C4' energy: -52.049 flat angles C4'-P-C4' energy: -40.250 flat angles P-C4'-P energy: -16.372 tors. eta vs tors. theta energy: -61.184 Dist. restrs. and SS energy: 13.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -684.139860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.139860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.308226 (E_RNA) where: Base-Base interactions energy: -494.465 where: short stacking energy: -219.289 Base-Backbone interact. energy: -0.034 local terms energy: -217.809910 where: bonds (distance) C4'-P energy: -36.556 bonds (distance) P-C4' energy: -45.497 flat angles C4'-P-C4' energy: -44.862 flat angles P-C4'-P energy: -35.811 tors. eta vs tors. theta energy: -55.084 Dist. restrs. and SS energy: 28.168 (S_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: 11 Temperature: 1.350000 Total energy: -705.332575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.332575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.359847 (E_RNA) where: Base-Base interactions energy: -488.002 where: short stacking energy: -190.176 Base-Backbone interact. energy: -0.741 local terms energy: -250.617017 where: bonds (distance) C4'-P energy: -56.382 bonds (distance) P-C4' energy: -51.896 flat angles C4'-P-C4' energy: -56.854 flat angles P-C4'-P energy: -37.939 tors. eta vs tors. theta energy: -47.546 Dist. restrs. and SS energy: 34.027 (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: 9 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -1064.110816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.110816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.256418 (E_RNA) where: Base-Base interactions energy: -760.950 where: short stacking energy: -307.088 Base-Backbone interact. energy: -2.033 local terms energy: -317.273551 where: bonds (distance) C4'-P energy: -61.464 bonds (distance) P-C4' energy: -50.715 flat angles C4'-P-C4' energy: -72.903 flat angles P-C4'-P energy: -42.573 tors. eta vs tors. theta energy: -89.618 Dist. restrs. and SS energy: 16.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -964.976550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.976550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.694316 (E_RNA) where: Base-Base interactions energy: -715.313 where: short stacking energy: -277.319 Base-Backbone interact. energy: -1.433 local terms energy: -268.948264 where: bonds (distance) C4'-P energy: -51.195 bonds (distance) P-C4' energy: -54.910 flat angles C4'-P-C4' energy: -54.136 flat angles P-C4'-P energy: -36.123 tors. eta vs tors. theta energy: -72.585 Dist. restrs. and SS energy: 20.718 (S_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: 12 Temperature: 1.000000 Total energy: -994.055155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.055155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.361518 (E_RNA) where: Base-Base interactions energy: -723.532 where: short stacking energy: -296.193 Base-Backbone interact. energy: -1.189 local terms energy: -282.640566 where: bonds (distance) C4'-P energy: -47.530 bonds (distance) P-C4' energy: -47.060 flat angles C4'-P-C4' energy: -61.567 flat angles P-C4'-P energy: -38.724 tors. eta vs tors. theta energy: -87.759 Dist. restrs. and SS energy: 13.306 (S_DIST_RNA) chem. 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: -872.161939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.161939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.850885 (E_RNA) where: Base-Base interactions energy: -622.866 where: short stacking energy: -266.975 Base-Backbone interact. energy: 2.418 local terms energy: -270.402537 where: bonds (distance) C4'-P energy: -48.525 bonds (distance) P-C4' energy: -52.966 flat angles C4'-P-C4' energy: -57.474 flat angles P-C4'-P energy: -44.878 tors. eta vs tors. theta energy: -66.560 Dist. restrs. and SS energy: 18.689 (S_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: -864.125894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.125894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.547445 (E_RNA) where: Base-Base interactions energy: -616.482 where: short stacking energy: -255.583 Base-Backbone interact. energy: -1.547 local terms energy: -259.518154 where: bonds (distance) C4'-P energy: -50.963 bonds (distance) P-C4' energy: -43.396 flat angles C4'-P-C4' energy: -60.261 flat angles P-C4'-P energy: -37.366 tors. eta vs tors. theta energy: -67.532 Dist. restrs. and SS energy: 13.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -748.722343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.722343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.915338 (E_RNA) where: Base-Base interactions energy: -533.110 where: short stacking energy: -213.872 Base-Backbone interact. energy: -1.623 local terms energy: -236.182265 where: bonds (distance) C4'-P energy: -56.248 bonds (distance) P-C4' energy: -42.951 flat angles C4'-P-C4' energy: -56.023 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -54.098 Dist. restrs. and SS energy: 22.193 (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: 5 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -886.612377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.612377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.189410 (E_RNA) where: Base-Base interactions energy: -642.730 where: short stacking energy: -250.956 Base-Backbone interact. energy: -1.623 local terms energy: -254.836574 where: bonds (distance) C4'-P energy: -43.975 bonds (distance) P-C4' energy: -50.454 flat angles C4'-P-C4' energy: -57.047 flat angles P-C4'-P energy: -29.187 tors. eta vs tors. theta energy: -74.173 Dist. restrs. and SS energy: 12.577 (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: 12 Temperature: 1.250000 Total energy: -826.375527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.375527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.547318 (E_RNA) where: Base-Base interactions energy: -590.451 where: short stacking energy: -244.131 Base-Backbone interact. energy: 1.185 local terms energy: -253.281139 where: bonds (distance) C4'-P energy: -55.049 bonds (distance) P-C4' energy: -40.723 flat angles C4'-P-C4' energy: -52.832 flat angles P-C4'-P energy: -40.709 tors. eta vs tors. theta energy: -63.968 Dist. restrs. and SS energy: 16.172 (S_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: 12 Temperature: 1.300000 Total energy: -789.825560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.825560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.073814 (E_RNA) where: Base-Base interactions energy: -585.392 where: short stacking energy: -241.938 Base-Backbone interact. energy: -1.198 local terms energy: -230.484037 where: bonds (distance) C4'-P energy: -47.290 bonds (distance) P-C4' energy: -36.299 flat angles C4'-P-C4' energy: -57.968 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -65.958 Dist. restrs. and SS energy: 27.248 (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: 1 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -667.235665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.235665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.366419 (E_RNA) where: Base-Base interactions energy: -492.898 where: short stacking energy: -186.094 Base-Backbone interact. energy: 4.715 local terms energy: -196.183761 where: bonds (distance) C4'-P energy: -41.160 bonds (distance) P-C4' energy: -55.045 flat angles C4'-P-C4' energy: -43.989 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -30.273 Dist. restrs. and SS energy: 17.131 (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: 9 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -1065.990430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.990430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.650349 (E_RNA) where: Base-Base interactions energy: -779.725 where: short stacking energy: -319.246 Base-Backbone interact. energy: -0.265 local terms energy: -303.660247 where: bonds (distance) C4'-P energy: -57.277 bonds (distance) P-C4' energy: -52.671 flat angles C4'-P-C4' energy: -68.411 flat angles P-C4'-P energy: -36.393 tors. eta vs tors. theta energy: -88.908 Dist. restrs. and SS energy: 17.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -1029.060985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.060985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.562441 (E_RNA) where: Base-Base interactions energy: -741.119 where: short stacking energy: -305.456 Base-Backbone interact. energy: -1.459 local terms energy: -303.985069 where: bonds (distance) C4'-P energy: -54.678 bonds (distance) P-C4' energy: -60.121 flat angles C4'-P-C4' energy: -60.179 flat angles P-C4'-P energy: -42.643 tors. eta vs tors. theta energy: -86.365 Dist. restrs. and SS energy: 17.501 (S_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: -951.945379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.945379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.652679 (E_RNA) where: Base-Base interactions energy: -712.169 where: short stacking energy: -278.852 Base-Backbone interact. energy: 1.958 local terms energy: -261.441468 where: bonds (distance) C4'-P energy: -51.112 bonds (distance) P-C4' energy: -49.794 flat angles C4'-P-C4' energy: -63.624 flat angles P-C4'-P energy: -32.227 tors. eta vs tors. theta energy: -64.684 Dist. restrs. and SS energy: 19.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -879.414466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.414466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.592279 (E_RNA) where: Base-Base interactions energy: -635.288 where: short stacking energy: -265.005 Base-Backbone interact. energy: -0.686 local terms energy: -266.617940 where: bonds (distance) C4'-P energy: -51.822 bonds (distance) P-C4' energy: -46.978 flat angles C4'-P-C4' energy: -53.355 flat angles P-C4'-P energy: -40.240 tors. eta vs tors. theta energy: -74.223 Dist. restrs. and SS energy: 23.178 (S_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: 13 Temperature: 1.100000 Total energy: -853.750592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.750592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.305489 (E_RNA) where: Base-Base interactions energy: -594.838 where: short stacking energy: -239.301 Base-Backbone interact. energy: -0.227 local terms energy: -270.240894 where: bonds (distance) C4'-P energy: -55.293 bonds (distance) P-C4' energy: -58.513 flat angles C4'-P-C4' energy: -59.785 flat angles P-C4'-P energy: -33.480 tors. eta vs tors. theta energy: -63.170 Dist. restrs. and SS energy: 11.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -912.032512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.032512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.322673 (E_RNA) where: Base-Base interactions energy: -666.730 where: short stacking energy: -270.590 Base-Backbone interact. energy: -1.426 local terms energy: -259.166668 where: bonds (distance) C4'-P energy: -48.820 bonds (distance) P-C4' energy: -43.918 flat angles C4'-P-C4' energy: -56.598 flat angles P-C4'-P energy: -37.151 tors. eta vs tors. theta energy: -72.679 Dist. restrs. and SS energy: 15.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -727.259629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.259629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.405192 (E_RNA) where: Base-Base interactions energy: -536.706 where: short stacking energy: -202.745 Base-Backbone interact. energy: -4.608 local terms energy: -206.091622 where: bonds (distance) C4'-P energy: -38.462 bonds (distance) P-C4' energy: -43.940 flat angles C4'-P-C4' energy: -55.128 flat angles P-C4'-P energy: -25.353 tors. eta vs tors. theta energy: -43.210 Dist. restrs. and SS energy: 20.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -863.373645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.373645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.145380 (E_RNA) where: Base-Base interactions energy: -622.174 where: short stacking energy: -237.451 Base-Backbone interact. energy: 2.137 local terms energy: -255.107873 where: bonds (distance) C4'-P energy: -60.251 bonds (distance) P-C4' energy: -43.174 flat angles C4'-P-C4' energy: -49.816 flat angles P-C4'-P energy: -35.714 tors. eta vs tors. theta energy: -66.154 Dist. restrs. and SS energy: 11.772 (S_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: 13 Temperature: 1.300000 Total energy: -762.536153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.536153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.170138 (E_RNA) where: Base-Base interactions energy: -579.612 where: short stacking energy: -221.486 Base-Backbone interact. energy: -1.889 local terms energy: -213.668906 where: bonds (distance) C4'-P energy: -34.492 bonds (distance) P-C4' energy: -43.159 flat angles C4'-P-C4' energy: -51.403 flat angles P-C4'-P energy: -27.368 tors. eta vs tors. theta energy: -57.247 Dist. restrs. and SS energy: 32.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -731.539484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.539484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.980337 (E_RNA) where: Base-Base interactions energy: -518.166 where: short stacking energy: -209.547 Base-Backbone interact. energy: -0.198 local terms energy: -236.615549 where: bonds (distance) C4'-P energy: -51.854 bonds (distance) P-C4' energy: -55.705 flat angles C4'-P-C4' energy: -41.182 flat angles P-C4'-P energy: -33.843 tors. eta vs tors. theta energy: -54.032 Dist. restrs. and SS energy: 23.441 (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: 4 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -1040.638554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.638554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.231882 (E_RNA) where: Base-Base interactions energy: -743.930 where: short stacking energy: -309.719 Base-Backbone interact. energy: -0.013 local terms energy: -316.288791 where: bonds (distance) C4'-P energy: -59.179 bonds (distance) P-C4' energy: -51.342 flat angles C4'-P-C4' energy: -62.311 flat angles P-C4'-P energy: -50.547 tors. eta vs tors. theta energy: -92.909 Dist. restrs. and SS energy: 19.593 (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: 9 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -1051.150664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.150664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.999071 (E_RNA) where: Base-Base interactions energy: -760.362 where: short stacking energy: -297.031 Base-Backbone interact. energy: -1.818 local terms energy: -303.819016 where: bonds (distance) C4'-P energy: -54.204 bonds (distance) P-C4' energy: -58.778 flat angles C4'-P-C4' energy: -62.361 flat angles P-C4'-P energy: -43.132 tors. eta vs tors. theta energy: -85.343 Dist. restrs. and SS energy: 14.848 (S_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: 14 Temperature: 1.000000 Total energy: -927.651153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.651153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.887138 (E_RNA) where: Base-Base interactions energy: -682.882 where: short stacking energy: -269.804 Base-Backbone interact. energy: 0.707 local terms energy: -267.711882 where: bonds (distance) C4'-P energy: -47.518 bonds (distance) P-C4' energy: -57.034 flat angles C4'-P-C4' energy: -51.773 flat angles P-C4'-P energy: -43.743 tors. eta vs tors. theta energy: -67.643 Dist. restrs. and SS energy: 22.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -904.871855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.871855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.921094 (E_RNA) where: Base-Base interactions energy: -653.049 where: short stacking energy: -271.799 Base-Backbone interact. energy: -1.636 local terms energy: -264.236713 where: bonds (distance) C4'-P energy: -52.796 bonds (distance) P-C4' energy: -52.619 flat angles C4'-P-C4' energy: -60.194 flat angles P-C4'-P energy: -26.651 tors. eta vs tors. theta energy: -71.977 Dist. restrs. and SS energy: 14.049 (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: 14 Temperature: 1.100000 Total energy: -958.015814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.015814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.582437 (E_RNA) where: Base-Base interactions energy: -681.627 where: short stacking energy: -281.864 Base-Backbone interact. energy: -0.492 local terms energy: -293.464126 where: bonds (distance) C4'-P energy: -49.811 bonds (distance) P-C4' energy: -55.685 flat angles C4'-P-C4' energy: -62.084 flat angles P-C4'-P energy: -44.597 tors. eta vs tors. theta energy: -81.287 Dist. restrs. and SS energy: 17.567 (S_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: 14 Temperature: 1.150000 Total energy: -829.731644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.731644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.051123 (E_RNA) where: Base-Base interactions energy: -594.792 where: short stacking energy: -233.730 Base-Backbone interact. energy: -0.203 local terms energy: -249.056527 where: bonds (distance) C4'-P energy: -47.797 bonds (distance) P-C4' energy: -55.820 flat angles C4'-P-C4' energy: -61.254 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -61.076 Dist. restrs. and SS energy: 14.319 (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: 10 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -882.559801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.559801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.193311 (E_RNA) where: Base-Base interactions energy: -640.637 where: short stacking energy: -257.402 Base-Backbone interact. energy: 0.167 local terms energy: -260.723180 where: bonds (distance) C4'-P energy: -46.624 bonds (distance) P-C4' energy: -50.807 flat angles C4'-P-C4' energy: -54.605 flat angles P-C4'-P energy: -34.082 tors. eta vs tors. theta energy: -74.605 Dist. restrs. and SS energy: 18.634 (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: 2 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -756.266759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.266759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.090567 (E_RNA) where: Base-Base interactions energy: -543.775 where: short stacking energy: -210.056 Base-Backbone interact. energy: -2.092 local terms energy: -230.222921 where: bonds (distance) C4'-P energy: -38.622 bonds (distance) P-C4' energy: -50.839 flat angles C4'-P-C4' energy: -61.035 flat angles P-C4'-P energy: -31.403 tors. eta vs tors. theta energy: -48.325 Dist. restrs. and SS energy: 19.824 (S_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: 14 Temperature: 1.300000 Total energy: -755.535220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.535220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.520712 (E_RNA) where: Base-Base interactions energy: -550.323 where: short stacking energy: -223.958 Base-Backbone interact. energy: -0.779 local terms energy: -232.417760 where: bonds (distance) C4'-P energy: -54.157 bonds (distance) P-C4' energy: -38.430 flat angles C4'-P-C4' energy: -53.786 flat angles P-C4'-P energy: -28.804 tors. eta vs tors. theta energy: -57.241 Dist. restrs. and SS energy: 27.985 (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: 1 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -771.507504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.507504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.714090 (E_RNA) where: Base-Base interactions energy: -555.057 where: short stacking energy: -211.071 Base-Backbone interact. energy: 0.173 local terms energy: -235.830852 where: bonds (distance) C4'-P energy: -48.185 bonds (distance) P-C4' energy: -52.518 flat angles C4'-P-C4' energy: -55.939 flat angles P-C4'-P energy: -29.074 tors. eta vs tors. theta energy: -50.114 Dist. restrs. and SS energy: 19.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -1067.011236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.011236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.755465 (E_RNA) where: Base-Base interactions energy: -760.577 where: short stacking energy: -307.989 Base-Backbone interact. energy: -0.971 local terms energy: -322.207299 where: bonds (distance) C4'-P energy: -57.821 bonds (distance) P-C4' energy: -57.808 flat angles C4'-P-C4' energy: -70.952 flat angles P-C4'-P energy: -45.858 tors. eta vs tors. theta energy: -89.769 Dist. restrs. and SS energy: 16.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -1048.374114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.374114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.919862 (E_RNA) where: Base-Base interactions energy: -760.148 where: short stacking energy: -306.219 Base-Backbone interact. energy: -0.908 local terms energy: -302.863736 where: bonds (distance) C4'-P energy: -52.127 bonds (distance) P-C4' energy: -64.399 flat angles C4'-P-C4' energy: -67.620 flat angles P-C4'-P energy: -40.171 tors. eta vs tors. theta energy: -78.548 Dist. restrs. and SS energy: 15.546 (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: 7 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -939.321805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.321805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.285917 (E_RNA) where: Base-Base interactions energy: -679.236 where: short stacking energy: -267.948 Base-Backbone interact. energy: -0.554 local terms energy: -278.495417 where: bonds (distance) C4'-P energy: -52.609 bonds (distance) P-C4' energy: -57.268 flat angles C4'-P-C4' energy: -56.984 flat angles P-C4'-P energy: -40.294 tors. eta vs tors. theta energy: -71.341 Dist. restrs. and SS energy: 18.964 (S_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: 15 Temperature: 1.050000 Total energy: -989.109330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.109330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.059736 (E_RNA) where: Base-Base interactions energy: -716.164 where: short stacking energy: -282.082 Base-Backbone interact. energy: -1.584 local terms energy: -286.311622 where: bonds (distance) C4'-P energy: -61.442 bonds (distance) P-C4' energy: -48.009 flat angles C4'-P-C4' energy: -61.577 flat angles P-C4'-P energy: -27.992 tors. eta vs tors. theta energy: -87.292 Dist. restrs. and SS energy: 14.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -893.402352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.402352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.640268 (E_RNA) where: Base-Base interactions energy: -638.967 where: short stacking energy: -270.465 Base-Backbone interact. energy: -1.052 local terms energy: -270.621112 where: bonds (distance) C4'-P energy: -53.856 bonds (distance) P-C4' energy: -56.443 flat angles C4'-P-C4' energy: -55.372 flat angles P-C4'-P energy: -35.505 tors. eta vs tors. theta energy: -69.444 Dist. restrs. and SS energy: 17.238 (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: 10 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -913.191236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.191236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.462974 (E_RNA) where: Base-Base interactions energy: -648.262 where: short stacking energy: -261.349 Base-Backbone interact. energy: -0.148 local terms energy: -279.053677 where: bonds (distance) C4'-P energy: -49.151 bonds (distance) P-C4' energy: -61.093 flat angles C4'-P-C4' energy: -52.863 flat angles P-C4'-P energy: -40.626 tors. eta vs tors. theta energy: -75.321 Dist. restrs. and SS energy: 14.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -822.421701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.421701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.889523 (E_RNA) where: Base-Base interactions energy: -584.284 where: short stacking energy: -239.598 Base-Backbone interact. energy: -0.460 local terms energy: -248.146252 where: bonds (distance) C4'-P energy: -47.942 bonds (distance) P-C4' energy: -52.888 flat angles C4'-P-C4' energy: -57.076 flat angles P-C4'-P energy: -27.599 tors. eta vs tors. theta energy: -62.641 Dist. restrs. and SS energy: 10.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -758.290094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.290094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.059936 (E_RNA) where: Base-Base interactions energy: -546.438 where: short stacking energy: -218.147 Base-Backbone interact. energy: -0.867 local terms energy: -239.754897 where: bonds (distance) C4'-P energy: -53.137 bonds (distance) P-C4' energy: -46.196 flat angles C4'-P-C4' energy: -52.243 flat angles P-C4'-P energy: -28.724 tors. eta vs tors. theta energy: -59.455 Dist. restrs. and SS energy: 28.770 (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: 6 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -714.992977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.992977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.785533 (E_RNA) where: Base-Base interactions energy: -521.907 where: short stacking energy: -200.225 Base-Backbone interact. energy: 3.837 local terms energy: -221.714761 where: bonds (distance) C4'-P energy: -47.547 bonds (distance) P-C4' energy: -45.539 flat angles C4'-P-C4' energy: -51.954 flat angles P-C4'-P energy: -24.982 tors. eta vs tors. theta energy: -51.692 Dist. restrs. and SS energy: 24.793 (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: 1 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -771.708058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.708058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.621224 (E_RNA) where: Base-Base interactions energy: -558.864 where: short stacking energy: -212.043 Base-Backbone interact. energy: -1.184 local terms energy: -228.574083 where: bonds (distance) C4'-P energy: -37.238 bonds (distance) P-C4' energy: -57.134 flat angles C4'-P-C4' energy: -51.363 flat angles P-C4'-P energy: -27.309 tors. eta vs tors. theta energy: -55.531 Dist. restrs. and SS energy: 16.913 (S_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: -1076.645319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.645319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.407604 (E_RNA) where: Base-Base interactions energy: -779.257 where: short stacking energy: -320.436 Base-Backbone interact. energy: -1.236 local terms energy: -308.914958 where: bonds (distance) C4'-P energy: -52.626 bonds (distance) P-C4' energy: -62.475 flat angles C4'-P-C4' energy: -58.820 flat angles P-C4'-P energy: -47.629 tors. eta vs tors. theta energy: -87.365 Dist. restrs. and SS energy: 12.762 (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: 4 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -1042.753306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.753306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.592727 (E_RNA) where: Base-Base interactions energy: -734.725 where: short stacking energy: -311.043 Base-Backbone interact. energy: 0.238 local terms energy: -327.105645 where: bonds (distance) C4'-P energy: -46.206 bonds (distance) P-C4' energy: -66.256 flat angles C4'-P-C4' energy: -65.977 flat angles P-C4'-P energy: -52.378 tors. eta vs tors. theta energy: -96.288 Dist. restrs. and SS energy: 18.839 (S_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: -1040.319105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.319105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.643872 (E_RNA) where: Base-Base interactions energy: -762.536 where: short stacking energy: -310.392 Base-Backbone interact. energy: 4.767 local terms energy: -297.875292 where: bonds (distance) C4'-P energy: -56.554 bonds (distance) P-C4' energy: -53.309 flat angles C4'-P-C4' energy: -67.754 flat angles P-C4'-P energy: -38.629 tors. eta vs tors. theta energy: -81.629 Dist. restrs. and SS energy: 15.325 (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: 7 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -931.044514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.044514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.065728 (E_RNA) where: Base-Base interactions energy: -666.558 where: short stacking energy: -268.711 Base-Backbone interact. energy: -0.048 local terms energy: -283.459633 where: bonds (distance) C4'-P energy: -53.238 bonds (distance) P-C4' energy: -56.128 flat angles C4'-P-C4' energy: -65.080 flat angles P-C4'-P energy: -42.257 tors. eta vs tors. theta energy: -66.757 Dist. restrs. and SS energy: 19.021 (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: 10 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -1025.354884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.354884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.748864 (E_RNA) where: Base-Base interactions energy: -737.633 where: short stacking energy: -310.811 Base-Backbone interact. energy: -0.246 local terms energy: -300.869421 where: bonds (distance) C4'-P energy: -53.990 bonds (distance) P-C4' energy: -54.677 flat angles C4'-P-C4' energy: -61.240 flat angles P-C4'-P energy: -44.811 tors. eta vs tors. theta energy: -86.152 Dist. restrs. and SS energy: 13.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -871.542462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.542462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.000807 (E_RNA) where: Base-Base interactions energy: -644.215 where: short stacking energy: -258.637 Base-Backbone interact. energy: -1.502 local terms energy: -245.284142 where: bonds (distance) C4'-P energy: -51.851 bonds (distance) P-C4' energy: -48.957 flat angles C4'-P-C4' energy: -47.026 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -73.425 Dist. restrs. and SS energy: 19.458 (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: 8 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -818.165078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.165078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.888208 (E_RNA) where: Base-Base interactions energy: -597.168 where: short stacking energy: -246.303 Base-Backbone interact. energy: 2.081 local terms energy: -242.800570 where: bonds (distance) C4'-P energy: -48.356 bonds (distance) P-C4' energy: -43.074 flat angles C4'-P-C4' energy: -56.240 flat angles P-C4'-P energy: -35.493 tors. eta vs tors. theta energy: -59.637 Dist. restrs. and SS energy: 19.723 (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: 2 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -755.942733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.942733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.181010 (E_RNA) where: Base-Base interactions energy: -545.868 where: short stacking energy: -228.117 Base-Backbone interact. energy: 3.058 local terms energy: -232.371324 where: bonds (distance) C4'-P energy: -50.488 bonds (distance) P-C4' energy: -50.622 flat angles C4'-P-C4' energy: -49.238 flat angles P-C4'-P energy: -28.181 tors. eta vs tors. theta energy: -53.842 Dist. restrs. and SS energy: 19.238 (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: 1 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -787.057868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.057868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.305383 (E_RNA) where: Base-Base interactions energy: -569.885 where: short stacking energy: -215.202 Base-Backbone interact. energy: 6.297 local terms energy: -239.717876 where: bonds (distance) C4'-P energy: -55.821 bonds (distance) P-C4' energy: -49.145 flat angles C4'-P-C4' energy: -52.572 flat angles P-C4'-P energy: -33.797 tors. eta vs tors. theta energy: -48.383 Dist. restrs. and SS energy: 16.248 (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: 6 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -712.583375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.583375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.732042 (E_RNA) where: Base-Base interactions energy: -525.850 where: short stacking energy: -227.760 Base-Backbone interact. energy: -0.265 local terms energy: -213.617553 where: bonds (distance) C4'-P energy: -36.774 bonds (distance) P-C4' energy: -49.555 flat angles C4'-P-C4' energy: -44.724 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: -56.293 Dist. restrs. and SS energy: 27.149 (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: 9 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -1064.645130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.645130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.424664 (E_RNA) where: Base-Base interactions energy: -772.889 where: short stacking energy: -308.381 Base-Backbone interact. energy: -0.965 local terms energy: -308.570034 where: bonds (distance) C4'-P energy: -58.067 bonds (distance) P-C4' energy: -50.135 flat angles C4'-P-C4' energy: -68.503 flat angles P-C4'-P energy: -47.943 tors. eta vs tors. theta energy: -83.921 Dist. restrs. and SS energy: 17.780 (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: 5 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -1064.526027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.526027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.415180 (E_RNA) where: Base-Base interactions energy: -767.609 where: short stacking energy: -313.720 Base-Backbone interact. energy: 5.980 local terms energy: -316.786271 where: bonds (distance) C4'-P energy: -53.790 bonds (distance) P-C4' energy: -55.729 flat angles C4'-P-C4' energy: -68.666 flat angles P-C4'-P energy: -48.854 tors. eta vs tors. theta energy: -89.748 Dist. restrs. and SS energy: 13.889 (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: 4 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -1026.301786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.301786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.827368 (E_RNA) where: Base-Base interactions energy: -743.835 where: short stacking energy: -315.383 Base-Backbone interact. energy: 2.557 local terms energy: -300.549433 where: bonds (distance) C4'-P energy: -54.712 bonds (distance) P-C4' energy: -55.847 flat angles C4'-P-C4' energy: -59.052 flat angles P-C4'-P energy: -45.083 tors. eta vs tors. theta energy: -85.855 Dist. restrs. and SS energy: 15.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -1030.488054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.488054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.707688 (E_RNA) where: Base-Base interactions energy: -754.091 where: short stacking energy: -317.265 Base-Backbone interact. energy: -1.791 local terms energy: -287.826265 where: bonds (distance) C4'-P energy: -50.124 bonds (distance) P-C4' energy: -49.818 flat angles C4'-P-C4' energy: -62.030 flat angles P-C4'-P energy: -39.667 tors. eta vs tors. theta energy: -86.186 Dist. restrs. and SS energy: 13.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -906.312048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.312048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.542604 (E_RNA) where: Base-Base interactions energy: -658.060 where: short stacking energy: -247.710 Base-Backbone interact. energy: 3.678 local terms energy: -267.160021 where: bonds (distance) C4'-P energy: -48.161 bonds (distance) P-C4' energy: -52.359 flat angles C4'-P-C4' energy: -57.358 flat angles P-C4'-P energy: -43.368 tors. eta vs tors. theta energy: -65.915 Dist. restrs. and SS energy: 15.231 (S_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: 17 Temperature: 1.150000 Total energy: -835.988314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.988314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.131413 (E_RNA) where: Base-Base interactions energy: -593.026 where: short stacking energy: -248.891 Base-Backbone interact. energy: -1.743 local terms energy: -256.362665 where: bonds (distance) C4'-P energy: -42.179 bonds (distance) P-C4' energy: -52.544 flat angles C4'-P-C4' energy: -51.921 flat angles P-C4'-P energy: -44.021 tors. eta vs tors. theta energy: -65.697 Dist. restrs. and SS energy: 15.143 (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: 3 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -862.075727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.075727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.334060 (E_RNA) where: Base-Base interactions energy: -654.104 where: short stacking energy: -260.188 Base-Backbone interact. energy: 0.236 local terms energy: -230.465970 where: bonds (distance) C4'-P energy: -40.752 bonds (distance) P-C4' energy: -37.146 flat angles C4'-P-C4' energy: -40.505 flat angles P-C4'-P energy: -43.754 tors. eta vs tors. theta energy: -68.309 Dist. restrs. and SS energy: 22.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -846.826597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.826597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.471780 (E_RNA) where: Base-Base interactions energy: -621.710 where: short stacking energy: -235.726 Base-Backbone interact. energy: -1.638 local terms energy: -241.124187 where: bonds (distance) C4'-P energy: -48.985 bonds (distance) P-C4' energy: -43.366 flat angles C4'-P-C4' energy: -51.707 flat angles P-C4'-P energy: -34.960 tors. eta vs tors. theta energy: -62.107 Dist. restrs. and SS energy: 17.645 (S_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: 17 Temperature: 1.300000 Total energy: -743.536884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.536884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.383922 (E_RNA) where: Base-Base interactions energy: -531.923 where: short stacking energy: -218.567 Base-Backbone interact. energy: -0.417 local terms energy: -237.043795 where: bonds (distance) C4'-P energy: -49.729 bonds (distance) P-C4' energy: -42.604 flat angles C4'-P-C4' energy: -49.635 flat angles P-C4'-P energy: -38.372 tors. eta vs tors. theta energy: -56.704 Dist. restrs. and SS energy: 25.847 (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: 17 Temperature: 1.350000 Total energy: -707.903423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.903423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.147884 (E_RNA) where: Base-Base interactions energy: -503.307 where: short stacking energy: -200.115 Base-Backbone interact. energy: -0.654 local terms energy: -234.186931 where: bonds (distance) C4'-P energy: -45.879 bonds (distance) P-C4' energy: -45.982 flat angles C4'-P-C4' energy: -53.855 flat angles P-C4'-P energy: -36.307 tors. eta vs tors. theta energy: -52.163 Dist. restrs. and SS energy: 30.244 (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: 5 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -1084.963085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.963085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.558279 (E_RNA) where: Base-Base interactions energy: -775.748 where: short stacking energy: -311.273 Base-Backbone interact. energy: 4.494 local terms energy: -330.303910 where: bonds (distance) C4'-P energy: -55.620 bonds (distance) P-C4' energy: -60.618 flat angles C4'-P-C4' energy: -70.412 flat angles P-C4'-P energy: -47.701 tors. eta vs tors. theta energy: -95.953 Dist. restrs. and SS energy: 16.595 (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: 9 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -1042.949441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.949441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.215740 (E_RNA) where: Base-Base interactions energy: -751.159 where: short stacking energy: -303.199 Base-Backbone interact. energy: 1.711 local terms energy: -310.768415 where: bonds (distance) C4'-P energy: -54.343 bonds (distance) P-C4' energy: -61.517 flat angles C4'-P-C4' energy: -61.193 flat angles P-C4'-P energy: -43.776 tors. eta vs tors. theta energy: -89.940 Dist. restrs. and SS energy: 17.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -1060.570013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.570013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.099421 (E_RNA) where: Base-Base interactions energy: -784.561 where: short stacking energy: -317.093 Base-Backbone interact. energy: -0.528 local terms energy: -292.010653 where: bonds (distance) C4'-P energy: -44.572 bonds (distance) P-C4' energy: -47.775 flat angles C4'-P-C4' energy: -64.324 flat angles P-C4'-P energy: -43.481 tors. eta vs tors. theta energy: -91.858 Dist. restrs. and SS energy: 16.529 (S_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: 18 Temperature: 1.050000 Total energy: -1006.807302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.807302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.717078 (E_RNA) where: Base-Base interactions energy: -733.562 where: short stacking energy: -308.533 Base-Backbone interact. energy: -0.463 local terms energy: -289.692332 where: bonds (distance) C4'-P energy: -47.240 bonds (distance) P-C4' energy: -44.549 flat angles C4'-P-C4' energy: -64.694 flat angles P-C4'-P energy: -41.100 tors. eta vs tors. theta energy: -92.109 Dist. restrs. and SS energy: 16.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -931.278542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.278542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.067806 (E_RNA) where: Base-Base interactions energy: -667.882 where: short stacking energy: -278.623 Base-Backbone interact. energy: 4.037 local terms energy: -289.222823 where: bonds (distance) C4'-P energy: -43.720 bonds (distance) P-C4' energy: -55.126 flat angles C4'-P-C4' energy: -61.748 flat angles P-C4'-P energy: -51.742 tors. eta vs tors. theta energy: -76.886 Dist. restrs. and SS energy: 21.789 (S_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: 18 Temperature: 1.150000 Total energy: -836.418364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.418364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.248928 (E_RNA) where: Base-Base interactions energy: -593.832 where: short stacking energy: -248.463 Base-Backbone interact. energy: -1.008 local terms energy: -255.409326 where: bonds (distance) C4'-P energy: -52.887 bonds (distance) P-C4' energy: -55.288 flat angles C4'-P-C4' energy: -47.561 flat angles P-C4'-P energy: -36.759 tors. eta vs tors. theta energy: -62.915 Dist. restrs. and SS energy: 13.831 (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: 1 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -872.852731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.852731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.412836 (E_RNA) where: Base-Base interactions energy: -635.273 where: short stacking energy: -255.305 Base-Backbone interact. energy: -1.831 local terms energy: -252.308170 where: bonds (distance) C4'-P energy: -51.442 bonds (distance) P-C4' energy: -49.550 flat angles C4'-P-C4' energy: -53.151 flat angles P-C4'-P energy: -30.083 tors. eta vs tors. theta energy: -68.082 Dist. restrs. and SS energy: 16.560 (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: 3 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -793.359841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.359841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.004587 (E_RNA) where: Base-Base interactions energy: -586.314 where: short stacking energy: -229.165 Base-Backbone interact. energy: -1.242 local terms energy: -234.448490 where: bonds (distance) C4'-P energy: -46.359 bonds (distance) P-C4' energy: -46.822 flat angles C4'-P-C4' energy: -52.017 flat angles P-C4'-P energy: -26.641 tors. eta vs tors. theta energy: -62.610 Dist. restrs. and SS energy: 28.645 (S_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: 18 Temperature: 1.300000 Total energy: -781.717907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.717907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.194239 (E_RNA) where: Base-Base interactions energy: -584.402 where: short stacking energy: -216.768 Base-Backbone interact. energy: -0.502 local terms energy: -223.290205 where: bonds (distance) C4'-P energy: -43.658 bonds (distance) P-C4' energy: -38.893 flat angles C4'-P-C4' energy: -48.730 flat angles P-C4'-P energy: -28.572 tors. eta vs tors. theta energy: -63.437 Dist. restrs. and SS energy: 26.476 (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: 2 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -662.184772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.184772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.319096 (E_RNA) where: Base-Base interactions energy: -479.270 where: short stacking energy: -206.861 Base-Backbone interact. energy: 2.169 local terms energy: -206.218056 where: bonds (distance) C4'-P energy: -44.718 bonds (distance) P-C4' energy: -48.773 flat angles C4'-P-C4' energy: -48.490 flat angles P-C4'-P energy: -19.464 tors. eta vs tors. theta energy: -44.773 Dist. restrs. and SS energy: 21.134 (S_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: 19 Temperature: 0.900000 Total energy: -1071.857465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.857465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.531023 (E_RNA) where: Base-Base interactions energy: -780.051 where: short stacking energy: -317.538 Base-Backbone interact. energy: -0.849 local terms energy: -304.631171 where: bonds (distance) C4'-P energy: -48.090 bonds (distance) P-C4' energy: -60.341 flat angles C4'-P-C4' energy: -68.125 flat angles P-C4'-P energy: -44.766 tors. eta vs tors. theta energy: -83.309 Dist. restrs. and SS energy: 13.674 (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: 10 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -1082.957457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.957457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.017574 (E_RNA) where: Base-Base interactions energy: -800.740 where: short stacking energy: -314.921 Base-Backbone interact. energy: -0.636 local terms energy: -296.642412 where: bonds (distance) C4'-P energy: -56.330 bonds (distance) P-C4' energy: -50.968 flat angles C4'-P-C4' energy: -59.689 flat angles P-C4'-P energy: -36.411 tors. eta vs tors. theta energy: -93.246 Dist. restrs. and SS energy: 15.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -1040.524503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.524503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.767924 (E_RNA) where: Base-Base interactions energy: -760.987 where: short stacking energy: -296.031 Base-Backbone interact. energy: 6.283 local terms energy: -302.063682 where: bonds (distance) C4'-P energy: -49.425 bonds (distance) P-C4' energy: -54.012 flat angles C4'-P-C4' energy: -67.786 flat angles P-C4'-P energy: -52.721 tors. eta vs tors. theta energy: -78.121 Dist. restrs. and SS energy: 16.243 (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: 4 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -998.205325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.205325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.662239 (E_RNA) where: Base-Base interactions energy: -718.203 where: short stacking energy: -284.756 Base-Backbone interact. energy: -1.953 local terms energy: -294.505906 where: bonds (distance) C4'-P energy: -57.364 bonds (distance) P-C4' energy: -48.519 flat angles C4'-P-C4' energy: -65.712 flat angles P-C4'-P energy: -42.463 tors. eta vs tors. theta energy: -80.447 Dist. restrs. and SS energy: 16.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -941.765127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.765127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.266744 (E_RNA) where: Base-Base interactions energy: -693.351 where: short stacking energy: -274.252 Base-Backbone interact. energy: 1.948 local terms energy: -268.863027 where: bonds (distance) C4'-P energy: -54.979 bonds (distance) P-C4' energy: -40.484 flat angles C4'-P-C4' energy: -55.938 flat angles P-C4'-P energy: -42.927 tors. eta vs tors. theta energy: -74.535 Dist. restrs. and SS energy: 18.502 (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: 8 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -875.251613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.251613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.107556 (E_RNA) where: Base-Base interactions energy: -617.327 where: short stacking energy: -238.900 Base-Backbone interact. energy: 0.169 local terms energy: -276.950289 where: bonds (distance) C4'-P energy: -49.907 bonds (distance) P-C4' energy: -54.870 flat angles C4'-P-C4' energy: -60.659 flat angles P-C4'-P energy: -45.923 tors. eta vs tors. theta energy: -65.591 Dist. restrs. and SS energy: 18.856 (S_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: 19 Temperature: 1.200000 Total energy: -845.950657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.950657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.083041 (E_RNA) where: Base-Base interactions energy: -626.324 where: short stacking energy: -235.238 Base-Backbone interact. energy: -0.771 local terms energy: -238.988622 where: bonds (distance) C4'-P energy: -37.002 bonds (distance) P-C4' energy: -52.179 flat angles C4'-P-C4' energy: -64.485 flat angles P-C4'-P energy: -27.053 tors. eta vs tors. theta energy: -58.270 Dist. restrs. and SS energy: 20.132 (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: 3 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -860.708863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.708863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.524347 (E_RNA) where: Base-Base interactions energy: -633.551 where: short stacking energy: -262.277 Base-Backbone interact. energy: 0.741 local terms energy: -250.713448 where: bonds (distance) C4'-P energy: -43.133 bonds (distance) P-C4' energy: -57.124 flat angles C4'-P-C4' energy: -50.964 flat angles P-C4'-P energy: -30.712 tors. eta vs tors. theta energy: -68.781 Dist. restrs. and SS energy: 22.815 (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: 6 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -759.092404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.092404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.262612 (E_RNA) where: Base-Base interactions energy: -555.335 where: short stacking energy: -233.124 Base-Backbone interact. energy: 0.624 local terms energy: -227.551561 where: bonds (distance) C4'-P energy: -41.801 bonds (distance) P-C4' energy: -40.513 flat angles C4'-P-C4' energy: -53.298 flat angles P-C4'-P energy: -32.466 tors. eta vs tors. theta energy: -59.474 Dist. restrs. and SS energy: 23.170 (S_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: 19 Temperature: 1.350000 Total energy: -643.104219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.104219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.874069 (E_RNA) where: Base-Base interactions energy: -484.992 where: short stacking energy: -182.542 Base-Backbone interact. energy: -0.727 local terms energy: -182.155140 where: bonds (distance) C4'-P energy: -28.992 bonds (distance) P-C4' energy: -46.052 flat angles C4'-P-C4' energy: -40.502 flat angles P-C4'-P energy: -31.329 tors. eta vs tors. theta energy: -35.279 Dist. restrs. and SS energy: 24.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -1105.496754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.496754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.484097 (E_RNA) where: Base-Base interactions energy: -799.592 where: short stacking energy: -326.057 Base-Backbone interact. energy: -2.785 local terms energy: -316.107487 where: bonds (distance) C4'-P energy: -60.433 bonds (distance) P-C4' energy: -61.450 flat angles C4'-P-C4' energy: -63.350 flat angles P-C4'-P energy: -38.273 tors. eta vs tors. theta energy: -92.601 Dist. restrs. and SS energy: 12.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -1070.547813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.547813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.948475 (E_RNA) where: Base-Base interactions energy: -776.116 where: short stacking energy: -311.425 Base-Backbone interact. energy: 1.272 local terms energy: -311.104538 where: bonds (distance) C4'-P energy: -51.984 bonds (distance) P-C4' energy: -60.433 flat angles C4'-P-C4' energy: -66.128 flat angles P-C4'-P energy: -45.369 tors. eta vs tors. theta energy: -87.191 Dist. restrs. and SS energy: 15.401 (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: 9 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -1033.537009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.537009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.672019 (E_RNA) where: Base-Base interactions energy: -750.513 where: short stacking energy: -301.700 Base-Backbone interact. energy: 6.258 local terms energy: -307.416556 where: bonds (distance) C4'-P energy: -60.186 bonds (distance) P-C4' energy: -58.390 flat angles C4'-P-C4' energy: -63.891 flat angles P-C4'-P energy: -43.320 tors. eta vs tors. theta energy: -81.629 Dist. restrs. and SS energy: 18.135 (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: 4 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -1014.915811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.915811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.287182 (E_RNA) where: Base-Base interactions energy: -739.676 where: short stacking energy: -302.105 Base-Backbone interact. energy: -0.378 local terms energy: -289.233334 where: bonds (distance) C4'-P energy: -55.136 bonds (distance) P-C4' energy: -44.810 flat angles C4'-P-C4' energy: -59.539 flat angles P-C4'-P energy: -44.096 tors. eta vs tors. theta energy: -85.652 Dist. restrs. and SS energy: 14.371 (S_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: 20 Temperature: 1.100000 Total energy: -915.504677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.504677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.062869 (E_RNA) where: Base-Base interactions energy: -651.646 where: short stacking energy: -254.042 Base-Backbone interact. energy: -0.260 local terms energy: -284.156085 where: bonds (distance) C4'-P energy: -47.983 bonds (distance) P-C4' energy: -58.418 flat angles C4'-P-C4' energy: -65.959 flat angles P-C4'-P energy: -43.225 tors. eta vs tors. theta energy: -68.570 Dist. restrs. and SS energy: 20.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -885.673815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.673815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.662625 (E_RNA) where: Base-Base interactions energy: -650.335 where: short stacking energy: -266.463 Base-Backbone interact. energy: -1.712 local terms energy: -249.614921 where: bonds (distance) C4'-P energy: -39.744 bonds (distance) P-C4' energy: -42.004 flat angles C4'-P-C4' energy: -56.505 flat angles P-C4'-P energy: -38.382 tors. eta vs tors. theta energy: -72.981 Dist. restrs. and SS energy: 15.989 (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: 3 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -905.250729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.250729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.189186 (E_RNA) where: Base-Base interactions energy: -655.313 where: short stacking energy: -273.306 Base-Backbone interact. energy: 0.040 local terms energy: -271.916006 where: bonds (distance) C4'-P energy: -46.565 bonds (distance) P-C4' energy: -49.445 flat angles C4'-P-C4' energy: -64.226 flat angles P-C4'-P energy: -30.636 tors. eta vs tors. theta energy: -81.045 Dist. restrs. and SS energy: 21.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -782.617348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.617348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.943177 (E_RNA) where: Base-Base interactions energy: -581.115 where: short stacking energy: -212.541 Base-Backbone interact. energy: -2.123 local terms energy: -213.705379 where: bonds (distance) C4'-P energy: -43.794 bonds (distance) P-C4' energy: -45.259 flat angles C4'-P-C4' energy: -51.532 flat angles P-C4'-P energy: -31.129 tors. eta vs tors. theta energy: -41.992 Dist. restrs. and SS energy: 14.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -737.663229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.663229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.287251 (E_RNA) where: Base-Base interactions energy: -528.876 where: short stacking energy: -216.357 Base-Backbone interact. energy: -1.321 local terms energy: -237.090455 where: bonds (distance) C4'-P energy: -50.953 bonds (distance) P-C4' energy: -49.859 flat angles C4'-P-C4' energy: -46.139 flat angles P-C4'-P energy: -36.372 tors. eta vs tors. theta energy: -53.768 Dist. restrs. and SS energy: 29.624 (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: 2 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -675.868283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.868283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.245365 (E_RNA) where: Base-Base interactions energy: -501.474 where: short stacking energy: -182.018 Base-Backbone interact. energy: -1.110 local terms energy: -192.660881 where: bonds (distance) C4'-P energy: -44.146 bonds (distance) P-C4' energy: -34.054 flat angles C4'-P-C4' energy: -40.668 flat angles P-C4'-P energy: -26.629 tors. eta vs tors. theta energy: -47.165 Dist. restrs. and SS energy: 19.377 (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: 10 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -1116.541818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.541818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.656050 (E_RNA) where: Base-Base interactions energy: -809.155 where: short stacking energy: -330.834 Base-Backbone interact. energy: -0.648 local terms energy: -320.852395 where: bonds (distance) C4'-P energy: -50.355 bonds (distance) P-C4' energy: -54.631 flat angles C4'-P-C4' energy: -70.448 flat angles P-C4'-P energy: -48.809 tors. eta vs tors. theta energy: -96.609 Dist. restrs. and SS energy: 14.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -1056.042054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.042054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.983686 (E_RNA) where: Base-Base interactions energy: -751.947 where: short stacking energy: -303.615 Base-Backbone interact. energy: -0.859 local terms energy: -318.177367 where: bonds (distance) C4'-P energy: -65.251 bonds (distance) P-C4' energy: -63.956 flat angles C4'-P-C4' energy: -61.549 flat angles P-C4'-P energy: -37.964 tors. eta vs tors. theta energy: -89.457 Dist. restrs. and SS energy: 14.942 (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: 9 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -1033.269008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.269008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.678026 (E_RNA) where: Base-Base interactions energy: -750.612 where: short stacking energy: -302.439 Base-Backbone interact. energy: -0.982 local terms energy: -297.083296 where: bonds (distance) C4'-P energy: -51.288 bonds (distance) P-C4' energy: -56.276 flat angles C4'-P-C4' energy: -65.487 flat angles P-C4'-P energy: -43.382 tors. eta vs tors. theta energy: -80.651 Dist. restrs. and SS energy: 15.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -999.128585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.128585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.333993 (E_RNA) where: Base-Base interactions energy: -734.505 where: short stacking energy: -296.626 Base-Backbone interact. energy: -0.232 local terms energy: -281.596988 where: bonds (distance) C4'-P energy: -45.256 bonds (distance) P-C4' energy: -54.430 flat angles C4'-P-C4' energy: -58.959 flat angles P-C4'-P energy: -38.680 tors. eta vs tors. theta energy: -84.272 Dist. restrs. and SS energy: 17.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -937.043172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.043172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.380071 (E_RNA) where: Base-Base interactions energy: -678.437 where: short stacking energy: -276.189 Base-Backbone interact. energy: 0.059 local terms energy: -279.002130 where: bonds (distance) C4'-P energy: -59.841 bonds (distance) P-C4' energy: -52.643 flat angles C4'-P-C4' energy: -51.939 flat angles P-C4'-P energy: -38.839 tors. eta vs tors. theta energy: -75.741 Dist. restrs. and SS energy: 20.337 (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: 3 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -912.545972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.545972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.405785 (E_RNA) where: Base-Base interactions energy: -656.881 where: short stacking energy: -273.071 Base-Backbone interact. energy: 1.267 local terms energy: -282.792206 where: bonds (distance) C4'-P energy: -46.102 bonds (distance) P-C4' energy: -56.650 flat angles C4'-P-C4' energy: -60.608 flat angles P-C4'-P energy: -42.882 tors. eta vs tors. theta energy: -76.550 Dist. restrs. and SS energy: 25.860 (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: 8 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -837.215379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.215379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.078045 (E_RNA) where: Base-Base interactions energy: -618.858 where: short stacking energy: -264.560 Base-Backbone interact. energy: 4.130 local terms energy: -244.350299 where: bonds (distance) C4'-P energy: -38.079 bonds (distance) P-C4' energy: -52.874 flat angles C4'-P-C4' energy: -54.629 flat angles P-C4'-P energy: -26.761 tors. eta vs tors. theta energy: -72.007 Dist. restrs. and SS energy: 21.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -807.912456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.912456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.489427 (E_RNA) where: Base-Base interactions energy: -606.012 where: short stacking energy: -222.834 Base-Backbone interact. energy: -2.477 local terms energy: -216.001297 where: bonds (distance) C4'-P energy: -45.356 bonds (distance) P-C4' energy: -50.506 flat angles C4'-P-C4' energy: -52.624 flat angles P-C4'-P energy: -19.678 tors. eta vs tors. theta energy: -47.838 Dist. restrs. and SS energy: 16.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -709.039589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.039589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.833899 (E_RNA) where: Base-Base interactions energy: -505.517 where: short stacking energy: -196.726 Base-Backbone interact. energy: 6.872 local terms energy: -233.188743 where: bonds (distance) C4'-P energy: -43.903 bonds (distance) P-C4' energy: -55.837 flat angles C4'-P-C4' energy: -62.803 flat angles P-C4'-P energy: -15.787 tors. eta vs tors. theta energy: -54.858 Dist. restrs. and SS energy: 22.794 (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: 2 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -668.458020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.458020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.596959 (E_RNA) where: Base-Base interactions energy: -486.933 where: short stacking energy: -195.260 Base-Backbone interact. energy: -0.311 local terms energy: -217.353724 where: bonds (distance) C4'-P energy: -37.219 bonds (distance) P-C4' energy: -51.003 flat angles C4'-P-C4' energy: -52.327 flat angles P-C4'-P energy: -27.063 tors. eta vs tors. theta energy: -49.741 Dist. restrs. and SS energy: 36.139 (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: 10 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -1086.585986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.585986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.192168 (E_RNA) where: Base-Base interactions energy: -782.432 where: short stacking energy: -326.635 Base-Backbone interact. energy: -0.700 local terms energy: -318.059974 where: bonds (distance) C4'-P energy: -51.264 bonds (distance) P-C4' energy: -57.300 flat angles C4'-P-C4' energy: -68.671 flat angles P-C4'-P energy: -45.132 tors. eta vs tors. theta energy: -95.694 Dist. restrs. and SS energy: 14.606 (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: 5 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -1056.493584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.493584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.067196 (E_RNA) where: Base-Base interactions energy: -752.200 where: short stacking energy: -319.159 Base-Backbone interact. energy: -0.947 local terms energy: -315.920454 where: bonds (distance) C4'-P energy: -63.422 bonds (distance) P-C4' energy: -49.771 flat angles C4'-P-C4' energy: -64.999 flat angles P-C4'-P energy: -48.132 tors. eta vs tors. theta energy: -89.597 Dist. restrs. and SS energy: 12.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -1031.005335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.005335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.230303 (E_RNA) where: Base-Base interactions energy: -748.583 where: short stacking energy: -293.262 Base-Backbone interact. energy: 2.055 local terms energy: -301.702501 where: bonds (distance) C4'-P energy: -52.611 bonds (distance) P-C4' energy: -58.195 flat angles C4'-P-C4' energy: -64.429 flat angles P-C4'-P energy: -42.859 tors. eta vs tors. theta energy: -83.608 Dist. restrs. and SS energy: 17.225 (S_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: -981.575535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.575535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.045663 (E_RNA) where: Base-Base interactions energy: -699.424 where: short stacking energy: -280.994 Base-Backbone interact. energy: -0.721 local terms energy: -293.901361 where: bonds (distance) C4'-P energy: -57.637 bonds (distance) P-C4' energy: -48.638 flat angles C4'-P-C4' energy: -57.526 flat angles P-C4'-P energy: -49.412 tors. eta vs tors. theta energy: -80.689 Dist. restrs. and SS energy: 12.470 (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: 22 Temperature: 1.100000 Total energy: -957.753712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.753712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.304700 (E_RNA) where: Base-Base interactions energy: -686.217 where: short stacking energy: -291.802 Base-Backbone interact. energy: -0.012 local terms energy: -294.075006 where: bonds (distance) C4'-P energy: -51.214 bonds (distance) P-C4' energy: -53.560 flat angles C4'-P-C4' energy: -66.363 flat angles P-C4'-P energy: -39.900 tors. eta vs tors. theta energy: -83.039 Dist. restrs. and SS energy: 22.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -936.327617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.327617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.204707 (E_RNA) where: Base-Base interactions energy: -684.627 where: short stacking energy: -282.918 Base-Backbone interact. energy: 0.936 local terms energy: -276.513977 where: bonds (distance) C4'-P energy: -56.241 bonds (distance) P-C4' energy: -47.096 flat angles C4'-P-C4' energy: -52.706 flat angles P-C4'-P energy: -44.958 tors. eta vs tors. theta energy: -75.513 Dist. restrs. and SS energy: 23.877 (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: 1 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -850.587333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.587333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.334767 (E_RNA) where: Base-Base interactions energy: -614.751 where: short stacking energy: -241.040 Base-Backbone interact. energy: 4.181 local terms energy: -253.764973 where: bonds (distance) C4'-P energy: -50.553 bonds (distance) P-C4' energy: -51.869 flat angles C4'-P-C4' energy: -52.509 flat angles P-C4'-P energy: -38.467 tors. eta vs tors. theta energy: -60.367 Dist. restrs. and SS energy: 13.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -803.931901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.931901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.372732 (E_RNA) where: Base-Base interactions energy: -563.653 where: short stacking energy: -238.777 Base-Backbone interact. energy: -1.886 local terms energy: -257.833209 where: bonds (distance) C4'-P energy: -44.451 bonds (distance) P-C4' energy: -47.719 flat angles C4'-P-C4' energy: -56.864 flat angles P-C4'-P energy: -37.602 tors. eta vs tors. theta energy: -71.198 Dist. restrs. and SS energy: 19.441 (S_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: 22 Temperature: 1.300000 Total energy: -674.326314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.326314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.835921 (E_RNA) where: Base-Base interactions energy: -472.633 where: short stacking energy: -190.655 Base-Backbone interact. energy: -0.891 local terms energy: -235.312622 where: bonds (distance) C4'-P energy: -57.958 bonds (distance) P-C4' energy: -46.994 flat angles C4'-P-C4' energy: -45.260 flat angles P-C4'-P energy: -31.271 tors. eta vs tors. theta energy: -53.829 Dist. restrs. and SS energy: 34.510 (S_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: 22 Temperature: 1.350000 Total energy: -699.412357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.412357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.876978 (E_RNA) where: Base-Base interactions energy: -495.749 where: short stacking energy: -204.853 Base-Backbone interact. energy: -0.703 local terms energy: -217.425381 where: bonds (distance) C4'-P energy: -43.353 bonds (distance) P-C4' energy: -43.821 flat angles C4'-P-C4' energy: -41.593 flat angles P-C4'-P energy: -33.981 tors. eta vs tors. theta energy: -54.678 Dist. restrs. and SS energy: 14.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -1099.460758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.460758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.320821 (E_RNA) where: Base-Base interactions energy: -793.800 where: short stacking energy: -324.470 Base-Backbone interact. energy: -1.076 local terms energy: -318.444317 where: bonds (distance) C4'-P energy: -50.900 bonds (distance) P-C4' energy: -61.324 flat angles C4'-P-C4' energy: -62.431 flat angles P-C4'-P energy: -48.005 tors. eta vs tors. theta energy: -95.785 Dist. restrs. and SS energy: 13.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -1059.266000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.266000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.036624 (E_RNA) where: Base-Base interactions energy: -765.305 where: short stacking energy: -318.017 Base-Backbone interact. energy: -0.812 local terms energy: -308.919655 where: bonds (distance) C4'-P energy: -51.027 bonds (distance) P-C4' energy: -63.070 flat angles C4'-P-C4' energy: -65.738 flat angles P-C4'-P energy: -45.023 tors. eta vs tors. theta energy: -84.062 Dist. restrs. and SS energy: 15.771 (S_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: 23 Temperature: 1.000000 Total energy: -1023.573987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.573987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.987092 (E_RNA) where: Base-Base interactions energy: -754.480 where: short stacking energy: -307.467 Base-Backbone interact. energy: -0.628 local terms energy: -283.879276 where: bonds (distance) C4'-P energy: -51.803 bonds (distance) P-C4' energy: -49.419 flat angles C4'-P-C4' energy: -62.021 flat angles P-C4'-P energy: -41.550 tors. eta vs tors. theta energy: -79.086 Dist. restrs. and SS energy: 15.413 (S_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: -997.210501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.210501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.053468 (E_RNA) where: Base-Base interactions energy: -739.111 where: short stacking energy: -300.757 Base-Backbone interact. energy: -1.244 local terms energy: -274.699228 where: bonds (distance) C4'-P energy: -44.228 bonds (distance) P-C4' energy: -53.377 flat angles C4'-P-C4' energy: -56.921 flat angles P-C4'-P energy: -40.926 tors. eta vs tors. theta energy: -79.247 Dist. restrs. and SS energy: 17.843 (S_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: 23 Temperature: 1.100000 Total energy: -944.986127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.986127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.977157 (E_RNA) where: Base-Base interactions energy: -691.290 where: short stacking energy: -280.838 Base-Backbone interact. energy: -0.913 local terms energy: -276.774051 where: bonds (distance) C4'-P energy: -46.945 bonds (distance) P-C4' energy: -56.308 flat angles C4'-P-C4' energy: -57.012 flat angles P-C4'-P energy: -36.687 tors. eta vs tors. theta energy: -79.822 Dist. restrs. and SS energy: 23.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -964.404619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.404619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.965796 (E_RNA) where: Base-Base interactions energy: -705.655 where: short stacking energy: -282.935 Base-Backbone interact. energy: 5.958 local terms energy: -286.268307 where: bonds (distance) C4'-P energy: -55.359 bonds (distance) P-C4' energy: -51.113 flat angles C4'-P-C4' energy: -62.965 flat angles P-C4'-P energy: -35.713 tors. eta vs tors. theta energy: -81.119 Dist. restrs. and SS energy: 21.561 (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: 1 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -823.279452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.279452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.051211 (E_RNA) where: Base-Base interactions energy: -602.966 where: short stacking energy: -247.719 Base-Backbone interact. energy: 0.380 local terms energy: -231.465503 where: bonds (distance) C4'-P energy: -46.656 bonds (distance) P-C4' energy: -44.502 flat angles C4'-P-C4' energy: -54.679 flat angles P-C4'-P energy: -21.558 tors. eta vs tors. theta energy: -64.070 Dist. restrs. and SS energy: 10.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -789.116060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.116060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.767760 (E_RNA) where: Base-Base interactions energy: -578.644 where: short stacking energy: -242.866 Base-Backbone interact. energy: 0.805 local terms energy: -240.928654 where: bonds (distance) C4'-P energy: -52.587 bonds (distance) P-C4' energy: -43.582 flat angles C4'-P-C4' energy: -51.446 flat angles P-C4'-P energy: -32.714 tors. eta vs tors. theta energy: -60.599 Dist. restrs. and SS energy: 29.652 (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: 6 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -746.006244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.006244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.884902 (E_RNA) where: Base-Base interactions energy: -548.324 where: short stacking energy: -203.581 Base-Backbone interact. energy: -0.252 local terms energy: -227.308395 where: bonds (distance) C4'-P energy: -57.177 bonds (distance) P-C4' energy: -43.471 flat angles C4'-P-C4' energy: -53.482 flat angles P-C4'-P energy: -30.823 tors. eta vs tors. theta energy: -42.355 Dist. restrs. and SS energy: 29.879 (S_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: 23 Temperature: 1.350000 Total energy: -667.067536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.067536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.625909 (E_RNA) where: Base-Base interactions energy: -484.781 where: short stacking energy: -196.858 Base-Backbone interact. energy: -2.072 local terms energy: -199.772315 where: bonds (distance) C4'-P energy: -31.140 bonds (distance) P-C4' energy: -40.694 flat angles C4'-P-C4' energy: -45.956 flat angles P-C4'-P energy: -27.700 tors. eta vs tors. theta energy: -54.283 Dist. restrs. and SS energy: 19.558 (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: 10 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -1108.037011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.037011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.271456 (E_RNA) where: Base-Base interactions energy: -787.479 where: short stacking energy: -330.813 Base-Backbone interact. energy: -1.377 local terms energy: -333.416193 where: bonds (distance) C4'-P energy: -60.131 bonds (distance) P-C4' energy: -61.382 flat angles C4'-P-C4' energy: -65.900 flat angles P-C4'-P energy: -45.802 tors. eta vs tors. theta energy: -100.202 Dist. restrs. and SS energy: 14.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -1093.188718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.188718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.740470 (E_RNA) where: Base-Base interactions energy: -792.199 where: short stacking energy: -315.054 Base-Backbone interact. energy: -0.948 local terms energy: -316.593953 where: bonds (distance) C4'-P energy: -55.750 bonds (distance) P-C4' energy: -57.905 flat angles C4'-P-C4' energy: -66.444 flat angles P-C4'-P energy: -47.002 tors. eta vs tors. theta energy: -89.493 Dist. restrs. and SS energy: 16.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -1020.204670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.204670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.011661 (E_RNA) where: Base-Base interactions energy: -747.478 where: short stacking energy: -304.185 Base-Backbone interact. energy: 2.428 local terms energy: -291.961037 where: bonds (distance) C4'-P energy: -48.664 bonds (distance) P-C4' energy: -51.076 flat angles C4'-P-C4' energy: -62.033 flat angles P-C4'-P energy: -44.226 tors. eta vs tors. theta energy: -85.962 Dist. restrs. and SS energy: 16.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -1000.899392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.899392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.298008 (E_RNA) where: Base-Base interactions energy: -725.022 where: short stacking energy: -287.128 Base-Backbone interact. energy: -0.809 local terms energy: -293.466919 where: bonds (distance) C4'-P energy: -47.747 bonds (distance) P-C4' energy: -62.607 flat angles C4'-P-C4' energy: -62.323 flat angles P-C4'-P energy: -37.929 tors. eta vs tors. theta energy: -82.862 Dist. restrs. and SS energy: 18.399 (S_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: 24 Temperature: 1.100000 Total energy: -983.150096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.150096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.486812 (E_RNA) where: Base-Base interactions energy: -714.470 where: short stacking energy: -286.426 Base-Backbone interact. energy: 2.098 local terms energy: -290.114816 where: bonds (distance) C4'-P energy: -41.788 bonds (distance) P-C4' energy: -55.872 flat angles C4'-P-C4' energy: -58.620 flat angles P-C4'-P energy: -45.121 tors. eta vs tors. theta energy: -88.714 Dist. restrs. and SS energy: 19.337 (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: 3 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -912.712849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.712849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.768275 (E_RNA) where: Base-Base interactions energy: -675.058 where: short stacking energy: -267.403 Base-Backbone interact. energy: -1.002 local terms energy: -255.709221 where: bonds (distance) C4'-P energy: -39.341 bonds (distance) P-C4' energy: -46.682 flat angles C4'-P-C4' energy: -63.669 flat angles P-C4'-P energy: -33.592 tors. eta vs tors. theta energy: -72.425 Dist. restrs. and SS energy: 19.055 (S_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: 24 Temperature: 1.200000 Total energy: -862.301520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.301520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.160151 (E_RNA) where: Base-Base interactions energy: -636.939 where: short stacking energy: -252.738 Base-Backbone interact. energy: -1.113 local terms energy: -246.108395 where: bonds (distance) C4'-P energy: -54.926 bonds (distance) P-C4' energy: -51.189 flat angles C4'-P-C4' energy: -36.671 flat angles P-C4'-P energy: -41.612 tors. eta vs tors. theta energy: -61.710 Dist. restrs. and SS energy: 21.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -810.618711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.618711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.845914 (E_RNA) where: Base-Base interactions energy: -572.617 where: short stacking energy: -235.411 Base-Backbone interact. energy: 2.947 local terms energy: -253.175446 where: bonds (distance) C4'-P energy: -48.559 bonds (distance) P-C4' energy: -51.762 flat angles C4'-P-C4' energy: -53.767 flat angles P-C4'-P energy: -34.665 tors. eta vs tors. theta energy: -64.423 Dist. restrs. and SS energy: 12.227 (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: 6 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -734.900456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.900456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.566589 (E_RNA) where: Base-Base interactions energy: -536.032 where: short stacking energy: -209.481 Base-Backbone interact. energy: -2.217 local terms energy: -220.317890 where: bonds (distance) C4'-P energy: -46.713 bonds (distance) P-C4' energy: -46.190 flat angles C4'-P-C4' energy: -42.688 flat angles P-C4'-P energy: -33.717 tors. eta vs tors. theta energy: -51.009 Dist. restrs. and SS energy: 23.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -692.311486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.311486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.713863 (E_RNA) where: Base-Base interactions energy: -503.630 where: short stacking energy: -205.866 Base-Backbone interact. energy: 1.861 local terms energy: -208.944629 where: bonds (distance) C4'-P energy: -34.211 bonds (distance) P-C4' energy: -52.830 flat angles C4'-P-C4' energy: -51.085 flat angles P-C4'-P energy: -19.295 tors. eta vs tors. theta energy: -51.524 Dist. restrs. and SS energy: 18.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -1104.898637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.898637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.550215 (E_RNA) where: Base-Base interactions energy: -783.522 where: short stacking energy: -324.453 Base-Backbone interact. energy: -1.731 local terms energy: -334.296379 where: bonds (distance) C4'-P energy: -55.764 bonds (distance) P-C4' energy: -64.955 flat angles C4'-P-C4' energy: -69.871 flat angles P-C4'-P energy: -48.057 tors. eta vs tors. theta energy: -95.650 Dist. restrs. and SS energy: 14.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -1082.435130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.435130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.536964 (E_RNA) where: Base-Base interactions energy: -779.030 where: short stacking energy: -316.482 Base-Backbone interact. energy: -0.254 local terms energy: -317.253231 where: bonds (distance) C4'-P energy: -58.563 bonds (distance) P-C4' energy: -58.961 flat angles C4'-P-C4' energy: -65.708 flat angles P-C4'-P energy: -42.336 tors. eta vs tors. theta energy: -91.686 Dist. restrs. and SS energy: 14.102 (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: 9 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -1021.156314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.156314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.920292 (E_RNA) where: Base-Base interactions energy: -742.636 where: short stacking energy: -305.238 Base-Backbone interact. energy: 5.261 local terms energy: -299.545624 where: bonds (distance) C4'-P energy: -54.846 bonds (distance) P-C4' energy: -51.192 flat angles C4'-P-C4' energy: -58.132 flat angles P-C4'-P energy: -50.875 tors. eta vs tors. theta energy: -84.501 Dist. restrs. and SS energy: 15.764 (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: 4 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -1009.999845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.999845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.667149 (E_RNA) where: Base-Base interactions energy: -718.740 where: short stacking energy: -304.648 Base-Backbone interact. energy: -0.384 local terms energy: -306.542891 where: bonds (distance) C4'-P energy: -59.751 bonds (distance) P-C4' energy: -49.042 flat angles C4'-P-C4' energy: -58.382 flat angles P-C4'-P energy: -47.397 tors. eta vs tors. theta energy: -91.971 Dist. restrs. and SS energy: 15.667 (S_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: 25 Temperature: 1.100000 Total energy: -958.113368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.113368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.844280 (E_RNA) where: Base-Base interactions energy: -690.487 where: short stacking energy: -269.658 Base-Backbone interact. energy: 5.487 local terms energy: -293.844684 where: bonds (distance) C4'-P energy: -58.392 bonds (distance) P-C4' energy: -56.536 flat angles C4'-P-C4' energy: -61.615 flat angles P-C4'-P energy: -40.999 tors. eta vs tors. theta energy: -76.303 Dist. restrs. and SS energy: 20.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -934.301482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.301482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.855551 (E_RNA) where: Base-Base interactions energy: -695.701 where: short stacking energy: -276.769 Base-Backbone interact. energy: -0.986 local terms energy: -258.167709 where: bonds (distance) C4'-P energy: -42.717 bonds (distance) P-C4' energy: -45.114 flat angles C4'-P-C4' energy: -65.388 flat angles P-C4'-P energy: -30.396 tors. eta vs tors. theta energy: -74.552 Dist. restrs. and SS energy: 20.554 (S_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: 25 Temperature: 1.200000 Total energy: -861.503649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.503649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.474185 (E_RNA) where: Base-Base interactions energy: -636.712 where: short stacking energy: -243.416 Base-Backbone interact. energy: 7.397 local terms energy: -249.159945 where: bonds (distance) C4'-P energy: -51.991 bonds (distance) P-C4' energy: -49.588 flat angles C4'-P-C4' energy: -58.265 flat angles P-C4'-P energy: -25.276 tors. eta vs tors. theta energy: -64.039 Dist. restrs. and SS energy: 16.971 (S_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: 25 Temperature: 1.250000 Total energy: -763.918654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.918654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.231386 (E_RNA) where: Base-Base interactions energy: -571.710 where: short stacking energy: -198.146 Base-Backbone interact. energy: 3.320 local terms energy: -219.840597 where: bonds (distance) C4'-P energy: -44.341 bonds (distance) P-C4' energy: -50.296 flat angles C4'-P-C4' energy: -46.804 flat angles P-C4'-P energy: -33.543 tors. eta vs tors. theta energy: -44.857 Dist. restrs. and SS energy: 24.313 (S_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: 25 Temperature: 1.300000 Total energy: -752.626526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.626526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.528317 (E_RNA) where: Base-Base interactions energy: -553.158 where: short stacking energy: -222.154 Base-Backbone interact. energy: -0.398 local terms energy: -225.971991 where: bonds (distance) C4'-P energy: -43.191 bonds (distance) P-C4' energy: -33.392 flat angles C4'-P-C4' energy: -50.543 flat angles P-C4'-P energy: -38.922 tors. eta vs tors. theta energy: -59.924 Dist. restrs. and SS energy: 26.902 (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: 2 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -717.055708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.055708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.346870 (E_RNA) where: Base-Base interactions energy: -512.738 where: short stacking energy: -214.862 Base-Backbone interact. energy: 0.657 local terms energy: -222.264911 where: bonds (distance) C4'-P energy: -27.146 bonds (distance) P-C4' energy: -55.848 flat angles C4'-P-C4' energy: -54.562 flat angles P-C4'-P energy: -26.096 tors. eta vs tors. theta energy: -58.613 Dist. restrs. and SS energy: 17.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -1116.615452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.615452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.214586 (E_RNA) where: Base-Base interactions energy: -795.972 where: short stacking energy: -326.623 Base-Backbone interact. energy: -1.050 local terms energy: -334.192675 where: bonds (distance) C4'-P energy: -64.082 bonds (distance) P-C4' energy: -63.034 flat angles C4'-P-C4' energy: -65.436 flat angles P-C4'-P energy: -41.028 tors. eta vs tors. theta energy: -100.613 Dist. restrs. and SS energy: 14.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -1080.782450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.782450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.724174 (E_RNA) where: Base-Base interactions energy: -787.121 where: short stacking energy: -318.369 Base-Backbone interact. energy: -0.421 local terms energy: -308.182557 where: bonds (distance) C4'-P energy: -55.306 bonds (distance) P-C4' energy: -55.588 flat angles C4'-P-C4' energy: -67.241 flat angles P-C4'-P energy: -38.672 tors. eta vs tors. theta energy: -91.376 Dist. restrs. and SS energy: 14.942 (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: 4 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -1027.309338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.309338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.654958 (E_RNA) where: Base-Base interactions energy: -746.187 where: short stacking energy: -297.948 Base-Backbone interact. energy: -0.711 local terms energy: -297.757388 where: bonds (distance) C4'-P energy: -54.307 bonds (distance) P-C4' energy: -54.324 flat angles C4'-P-C4' energy: -63.680 flat angles P-C4'-P energy: -37.845 tors. eta vs tors. theta energy: -87.602 Dist. restrs. and SS energy: 17.346 (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: 9 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -1010.330775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.330775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.413353 (E_RNA) where: Base-Base interactions energy: -717.149 where: short stacking energy: -293.277 Base-Backbone interact. energy: -0.133 local terms energy: -309.130640 where: bonds (distance) C4'-P energy: -60.539 bonds (distance) P-C4' energy: -61.012 flat angles C4'-P-C4' energy: -61.336 flat angles P-C4'-P energy: -38.709 tors. eta vs tors. theta energy: -87.534 Dist. restrs. and SS energy: 16.083 (S_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: 26 Temperature: 1.100000 Total energy: -952.684921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.684921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.794113 (E_RNA) where: Base-Base interactions energy: -674.797 where: short stacking energy: -268.188 Base-Backbone interact. energy: 5.547 local terms energy: -301.543631 where: bonds (distance) C4'-P energy: -55.899 bonds (distance) P-C4' energy: -61.609 flat angles C4'-P-C4' energy: -57.768 flat angles P-C4'-P energy: -41.858 tors. eta vs tors. theta energy: -84.410 Dist. restrs. and SS energy: 18.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -949.637946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.637946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.098254 (E_RNA) where: Base-Base interactions energy: -697.845 where: short stacking energy: -275.562 Base-Backbone interact. energy: 0.168 local terms energy: -279.421076 where: bonds (distance) C4'-P energy: -58.472 bonds (distance) P-C4' energy: -54.998 flat angles C4'-P-C4' energy: -51.707 flat angles P-C4'-P energy: -33.497 tors. eta vs tors. theta energy: -80.747 Dist. restrs. and SS energy: 27.460 (S_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: 26 Temperature: 1.200000 Total energy: -895.906780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.906780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.347334 (E_RNA) where: Base-Base interactions energy: -675.833 where: short stacking energy: -254.033 Base-Backbone interact. energy: 4.719 local terms energy: -241.233438 where: bonds (distance) C4'-P energy: -37.624 bonds (distance) P-C4' energy: -49.763 flat angles C4'-P-C4' energy: -63.312 flat angles P-C4'-P energy: -33.306 tors. eta vs tors. theta energy: -57.228 Dist. restrs. and SS energy: 16.441 (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: 6 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -793.897983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.897983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.382158 (E_RNA) where: Base-Base interactions energy: -607.211 where: short stacking energy: -238.339 Base-Backbone interact. energy: -0.683 local terms energy: -217.488343 where: bonds (distance) C4'-P energy: -46.911 bonds (distance) P-C4' energy: -46.483 flat angles C4'-P-C4' energy: -48.776 flat angles P-C4'-P energy: -28.657 tors. eta vs tors. theta energy: -46.661 Dist. restrs. and SS energy: 31.484 (S_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: 26 Temperature: 1.300000 Total energy: -749.749860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.749860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.665102 (E_RNA) where: Base-Base interactions energy: -545.051 where: short stacking energy: -221.075 Base-Backbone interact. energy: -0.648 local terms energy: -221.966067 where: bonds (distance) C4'-P energy: -47.468 bonds (distance) P-C4' energy: -47.642 flat angles C4'-P-C4' energy: -43.034 flat angles P-C4'-P energy: -34.202 tors. eta vs tors. theta energy: -49.620 Dist. restrs. and SS energy: 17.915 (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: 2 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -701.380328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.380328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.438228 (E_RNA) where: Base-Base interactions energy: -497.359 where: short stacking energy: -191.927 Base-Backbone interact. energy: -1.161 local terms energy: -226.918589 where: bonds (distance) C4'-P energy: -49.660 bonds (distance) P-C4' energy: -40.875 flat angles C4'-P-C4' energy: -47.615 flat angles P-C4'-P energy: -35.997 tors. eta vs tors. theta energy: -52.772 Dist. restrs. and SS energy: 24.058 (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: 10 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -1107.818039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.818039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.219784 (E_RNA) where: Base-Base interactions energy: -795.219 where: short stacking energy: -336.874 Base-Backbone interact. energy: -2.376 local terms energy: -324.624192 where: bonds (distance) C4'-P energy: -58.096 bonds (distance) P-C4' energy: -53.209 flat angles C4'-P-C4' energy: -69.761 flat angles P-C4'-P energy: -46.175 tors. eta vs tors. theta energy: -97.383 Dist. restrs. and SS energy: 14.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -1071.079223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.079223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.704630 (E_RNA) where: Base-Base interactions energy: -777.985 where: short stacking energy: -320.184 Base-Backbone interact. energy: -0.591 local terms energy: -306.128335 where: bonds (distance) C4'-P energy: -49.849 bonds (distance) P-C4' energy: -51.964 flat angles C4'-P-C4' energy: -67.610 flat angles P-C4'-P energy: -46.337 tors. eta vs tors. theta energy: -90.367 Dist. restrs. and SS energy: 13.625 (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: 4 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -1020.096968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.096968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.858028 (E_RNA) where: Base-Base interactions energy: -740.192 where: short stacking energy: -299.415 Base-Backbone interact. energy: 0.186 local terms energy: -300.851818 where: bonds (distance) C4'-P energy: -53.737 bonds (distance) P-C4' energy: -54.166 flat angles C4'-P-C4' energy: -61.615 flat angles P-C4'-P energy: -43.060 tors. eta vs tors. theta energy: -88.273 Dist. restrs. and SS energy: 20.761 (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: 9 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -1020.911455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.911455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.950174 (E_RNA) where: Base-Base interactions energy: -744.141 where: short stacking energy: -301.202 Base-Backbone interact. energy: 1.111 local terms energy: -295.920725 where: bonds (distance) C4'-P energy: -45.229 bonds (distance) P-C4' energy: -59.389 flat angles C4'-P-C4' energy: -62.559 flat angles P-C4'-P energy: -41.071 tors. eta vs tors. theta energy: -87.672 Dist. restrs. and SS energy: 18.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -971.170216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.170216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.921418 (E_RNA) where: Base-Base interactions energy: -692.508 where: short stacking energy: -278.402 Base-Backbone interact. energy: 0.851 local terms energy: -297.263591 where: bonds (distance) C4'-P energy: -58.290 bonds (distance) P-C4' energy: -53.055 flat angles C4'-P-C4' energy: -59.742 flat angles P-C4'-P energy: -43.977 tors. eta vs tors. theta energy: -82.199 Dist. restrs. and SS energy: 17.751 (S_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: 27 Temperature: 1.150000 Total energy: -890.112149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.112149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.740227 (E_RNA) where: Base-Base interactions energy: -651.322 where: short stacking energy: -255.860 Base-Backbone interact. energy: -0.476 local terms energy: -256.942563 where: bonds (distance) C4'-P energy: -52.785 bonds (distance) P-C4' energy: -47.458 flat angles C4'-P-C4' energy: -55.209 flat angles P-C4'-P energy: -29.633 tors. eta vs tors. theta energy: -71.857 Dist. restrs. and SS energy: 18.628 (S_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: 27 Temperature: 1.200000 Total energy: -917.672302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.672302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.499170 (E_RNA) where: Base-Base interactions energy: -673.167 where: short stacking energy: -264.119 Base-Backbone interact. energy: 2.650 local terms energy: -269.982024 where: bonds (distance) C4'-P energy: -41.957 bonds (distance) P-C4' energy: -50.446 flat angles C4'-P-C4' energy: -54.952 flat angles P-C4'-P energy: -41.087 tors. eta vs tors. theta energy: -81.539 Dist. restrs. and SS energy: 22.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -787.784194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.784194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.411589 (E_RNA) where: Base-Base interactions energy: -579.152 where: short stacking energy: -230.302 Base-Backbone interact. energy: -0.239 local terms energy: -238.020565 where: bonds (distance) C4'-P energy: -51.104 bonds (distance) P-C4' energy: -52.649 flat angles C4'-P-C4' energy: -42.234 flat angles P-C4'-P energy: -34.549 tors. eta vs tors. theta energy: -57.484 Dist. restrs. and SS energy: 29.627 (S_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: 27 Temperature: 1.300000 Total energy: -731.686166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.686166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.483750 (E_RNA) where: Base-Base interactions energy: -543.354 where: short stacking energy: -194.356 Base-Backbone interact. energy: -0.113 local terms energy: -215.016461 where: bonds (distance) C4'-P energy: -60.901 bonds (distance) P-C4' energy: -36.393 flat angles C4'-P-C4' energy: -43.663 flat angles P-C4'-P energy: -28.503 tors. eta vs tors. theta energy: -45.557 Dist. restrs. and SS energy: 26.798 (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: 2 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -695.051954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.051954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.310412 (E_RNA) where: Base-Base interactions energy: -510.161 where: short stacking energy: -198.234 Base-Backbone interact. energy: 0.927 local terms energy: -204.076369 where: bonds (distance) C4'-P energy: -49.633 bonds (distance) P-C4' energy: -36.516 flat angles C4'-P-C4' energy: -49.477 flat angles P-C4'-P energy: -21.255 tors. eta vs tors. theta energy: -47.195 Dist. restrs. and SS energy: 18.258 (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: 10 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -1111.210675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.210675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.017610 (E_RNA) where: Base-Base interactions energy: -802.449 where: short stacking energy: -328.131 Base-Backbone interact. energy: 1.983 local terms energy: -325.551083 where: bonds (distance) C4'-P energy: -54.412 bonds (distance) P-C4' energy: -59.062 flat angles C4'-P-C4' energy: -67.345 flat angles P-C4'-P energy: -50.655 tors. eta vs tors. theta energy: -94.077 Dist. restrs. and SS energy: 14.807 (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: 5 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -1080.101479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.101479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.692795 (E_RNA) where: Base-Base interactions energy: -774.033 where: short stacking energy: -306.650 Base-Backbone interact. energy: -1.567 local terms energy: -318.093366 where: bonds (distance) C4'-P energy: -53.079 bonds (distance) P-C4' energy: -60.060 flat angles C4'-P-C4' energy: -68.414 flat angles P-C4'-P energy: -50.841 tors. eta vs tors. theta energy: -85.699 Dist. restrs. and SS energy: 13.591 (S_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: 28 Temperature: 1.000000 Total energy: -1040.118472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.118472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.295211 (E_RNA) where: Base-Base interactions energy: -747.585 where: short stacking energy: -288.764 Base-Backbone interact. energy: -1.218 local terms energy: -308.492230 where: bonds (distance) C4'-P energy: -52.547 bonds (distance) P-C4' energy: -65.606 flat angles C4'-P-C4' energy: -56.739 flat angles P-C4'-P energy: -46.018 tors. eta vs tors. theta energy: -87.583 Dist. restrs. and SS energy: 17.177 (S_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: -997.120195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.120195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.430894 (E_RNA) where: Base-Base interactions energy: -728.110 where: short stacking energy: -287.956 Base-Backbone interact. energy: -2.054 local terms energy: -283.267169 where: bonds (distance) C4'-P energy: -53.147 bonds (distance) P-C4' energy: -41.735 flat angles C4'-P-C4' energy: -59.102 flat angles P-C4'-P energy: -40.902 tors. eta vs tors. theta energy: -88.381 Dist. restrs. and SS energy: 16.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -982.823690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.823690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.894000 (E_RNA) where: Base-Base interactions energy: -710.562 where: short stacking energy: -276.553 Base-Backbone interact. energy: 2.502 local terms energy: -293.834442 where: bonds (distance) C4'-P energy: -44.403 bonds (distance) P-C4' energy: -56.726 flat angles C4'-P-C4' energy: -64.437 flat angles P-C4'-P energy: -44.266 tors. eta vs tors. theta energy: -84.003 Dist. restrs. and SS energy: 19.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -920.706028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.706028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.381574 (E_RNA) where: Base-Base interactions energy: -678.362 where: short stacking energy: -257.009 Base-Backbone interact. energy: 1.277 local terms energy: -261.296199 where: bonds (distance) C4'-P energy: -51.919 bonds (distance) P-C4' energy: -57.991 flat angles C4'-P-C4' energy: -52.654 flat angles P-C4'-P energy: -30.144 tors. eta vs tors. theta energy: -68.587 Dist. restrs. and SS energy: 17.676 (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: 3 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -930.276641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.276641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.701985 (E_RNA) where: Base-Base interactions energy: -678.650 where: short stacking energy: -271.270 Base-Backbone interact. energy: -1.134 local terms energy: -276.918968 where: bonds (distance) C4'-P energy: -48.910 bonds (distance) P-C4' energy: -55.254 flat angles C4'-P-C4' energy: -54.992 flat angles P-C4'-P energy: -40.038 tors. eta vs tors. theta energy: -77.725 Dist. restrs. and SS energy: 26.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -759.144246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.144246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.782008 (E_RNA) where: Base-Base interactions energy: -541.362 where: short stacking energy: -216.252 Base-Backbone interact. energy: -0.734 local terms energy: -235.685746 where: bonds (distance) C4'-P energy: -46.748 bonds (distance) P-C4' energy: -45.950 flat angles C4'-P-C4' energy: -53.151 flat angles P-C4'-P energy: -38.946 tors. eta vs tors. theta energy: -50.891 Dist. restrs. and SS energy: 18.638 (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: 2 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -762.665427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.665427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.201464 (E_RNA) where: Base-Base interactions energy: -543.367 where: short stacking energy: -217.424 Base-Backbone interact. energy: 2.837 local terms energy: -236.671298 where: bonds (distance) C4'-P energy: -57.578 bonds (distance) P-C4' energy: -41.311 flat angles C4'-P-C4' energy: -51.391 flat angles P-C4'-P energy: -26.221 tors. eta vs tors. theta energy: -60.170 Dist. restrs. and SS energy: 14.536 (S_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: 28 Temperature: 1.350000 Total energy: -682.658765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.658765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.159119 (E_RNA) where: Base-Base interactions energy: -503.772 where: short stacking energy: -205.066 Base-Backbone interact. energy: -1.790 local terms energy: -206.597617 where: bonds (distance) C4'-P energy: -27.208 bonds (distance) P-C4' energy: -51.602 flat angles C4'-P-C4' energy: -50.319 flat angles P-C4'-P energy: -32.164 tors. eta vs tors. theta energy: -45.305 Dist. restrs. and SS energy: 29.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -1111.562940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.562940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.403781 (E_RNA) where: Base-Base interactions energy: -796.451 where: short stacking energy: -320.249 Base-Backbone interact. energy: 1.071 local terms energy: -330.023969 where: bonds (distance) C4'-P energy: -59.557 bonds (distance) P-C4' energy: -53.489 flat angles C4'-P-C4' energy: -74.799 flat angles P-C4'-P energy: -49.097 tors. eta vs tors. theta energy: -93.082 Dist. restrs. and SS energy: 13.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -1059.611956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.611956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.908826 (E_RNA) where: Base-Base interactions energy: -768.017 where: short stacking energy: -314.341 Base-Backbone interact. energy: 1.435 local terms energy: -307.326710 where: bonds (distance) C4'-P energy: -58.511 bonds (distance) P-C4' energy: -54.826 flat angles C4'-P-C4' energy: -63.664 flat angles P-C4'-P energy: -44.442 tors. eta vs tors. theta energy: -85.885 Dist. restrs. and SS energy: 14.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -1039.448163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.448163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.681537 (E_RNA) where: Base-Base interactions energy: -747.897 where: short stacking energy: -305.346 Base-Backbone interact. energy: -1.587 local terms energy: -306.197752 where: bonds (distance) C4'-P energy: -60.063 bonds (distance) P-C4' energy: -48.771 flat angles C4'-P-C4' energy: -68.522 flat angles P-C4'-P energy: -39.150 tors. eta vs tors. theta energy: -89.691 Dist. restrs. and SS energy: 16.233 (S_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: -1015.073501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.073501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.648487 (E_RNA) where: Base-Base interactions energy: -736.314 where: short stacking energy: -299.356 Base-Backbone interact. energy: 2.332 local terms energy: -300.666401 where: bonds (distance) C4'-P energy: -54.041 bonds (distance) P-C4' energy: -56.608 flat angles C4'-P-C4' energy: -70.230 flat angles P-C4'-P energy: -38.762 tors. eta vs tors. theta energy: -81.025 Dist. restrs. and SS energy: 19.575 (S_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: 29 Temperature: 1.100000 Total energy: -983.247386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.247386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.343294 (E_RNA) where: Base-Base interactions energy: -723.251 where: short stacking energy: -293.826 Base-Backbone interact. energy: 2.563 local terms energy: -281.655082 where: bonds (distance) C4'-P energy: -49.394 bonds (distance) P-C4' energy: -51.038 flat angles C4'-P-C4' energy: -61.286 flat angles P-C4'-P energy: -36.719 tors. eta vs tors. theta energy: -83.218 Dist. restrs. and SS energy: 19.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -943.322212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.322212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.206818 (E_RNA) where: Base-Base interactions energy: -675.900 where: short stacking energy: -271.341 Base-Backbone interact. energy: -1.013 local terms energy: -284.293568 where: bonds (distance) C4'-P energy: -53.058 bonds (distance) P-C4' energy: -53.083 flat angles C4'-P-C4' energy: -65.269 flat angles P-C4'-P energy: -37.713 tors. eta vs tors. theta energy: -75.170 Dist. restrs. and SS energy: 17.885 (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: 1 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -920.508076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.508076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.872783 (E_RNA) where: Base-Base interactions energy: -678.028 where: short stacking energy: -258.837 Base-Backbone interact. energy: 5.272 local terms energy: -263.117030 where: bonds (distance) C4'-P energy: -53.850 bonds (distance) P-C4' energy: -56.362 flat angles C4'-P-C4' energy: -43.530 flat angles P-C4'-P energy: -37.414 tors. eta vs tors. theta energy: -71.962 Dist. restrs. and SS energy: 15.365 (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: 8 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -776.784791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.784791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.287409 (E_RNA) where: Base-Base interactions energy: -551.186 where: short stacking energy: -230.238 Base-Backbone interact. energy: -0.998 local terms energy: -241.102712 where: bonds (distance) C4'-P energy: -36.352 bonds (distance) P-C4' energy: -49.989 flat angles C4'-P-C4' energy: -54.989 flat angles P-C4'-P energy: -40.162 tors. eta vs tors. theta energy: -59.611 Dist. restrs. and SS energy: 16.503 (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: 2 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -798.857008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.857008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.805098 (E_RNA) where: Base-Base interactions energy: -595.798 where: short stacking energy: -224.093 Base-Backbone interact. energy: -0.547 local terms energy: -228.460920 where: bonds (distance) C4'-P energy: -45.963 bonds (distance) P-C4' energy: -30.872 flat angles C4'-P-C4' energy: -56.894 flat angles P-C4'-P energy: -32.006 tors. eta vs tors. theta energy: -62.726 Dist. restrs. and SS energy: 25.948 (S_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: 29 Temperature: 1.350000 Total energy: -678.353975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.353975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.305937 (E_RNA) where: Base-Base interactions energy: -489.086 where: short stacking energy: -190.358 Base-Backbone interact. energy: -2.029 local terms energy: -215.190763 where: bonds (distance) C4'-P energy: -36.993 bonds (distance) P-C4' energy: -50.111 flat angles C4'-P-C4' energy: -44.514 flat angles P-C4'-P energy: -33.939 tors. eta vs tors. theta energy: -49.635 Dist. restrs. and SS energy: 27.952 (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: 10 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -1120.847324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.847324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.348431 (E_RNA) where: Base-Base interactions energy: -796.488 where: short stacking energy: -331.693 Base-Backbone interact. energy: -0.962 local terms energy: -335.898531 where: bonds (distance) C4'-P energy: -62.444 bonds (distance) P-C4' energy: -54.575 flat angles C4'-P-C4' energy: -73.651 flat angles P-C4'-P energy: -49.113 tors. eta vs tors. theta energy: -96.116 Dist. restrs. and SS energy: 12.501 (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: 9 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -1050.109745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.109745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.431731 (E_RNA) where: Base-Base interactions energy: -755.770 where: short stacking energy: -307.905 Base-Backbone interact. energy: 4.622 local terms energy: -312.283503 where: bonds (distance) C4'-P energy: -55.504 bonds (distance) P-C4' energy: -58.222 flat angles C4'-P-C4' energy: -64.139 flat angles P-C4'-P energy: -44.492 tors. eta vs tors. theta energy: -89.927 Dist. restrs. and SS energy: 13.322 (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: 5 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -1030.689456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.689456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.988463 (E_RNA) where: Base-Base interactions energy: -755.338 where: short stacking energy: -288.835 Base-Backbone interact. energy: -1.795 local terms energy: -289.854713 where: bonds (distance) C4'-P energy: -53.170 bonds (distance) P-C4' energy: -50.781 flat angles C4'-P-C4' energy: -64.259 flat angles P-C4'-P energy: -40.828 tors. eta vs tors. theta energy: -80.817 Dist. restrs. and SS energy: 16.299 (S_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: -1001.597603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.597603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.492238 (E_RNA) where: Base-Base interactions energy: -727.481 where: short stacking energy: -281.553 Base-Backbone interact. energy: -1.411 local terms energy: -284.600262 where: bonds (distance) C4'-P energy: -44.674 bonds (distance) P-C4' energy: -55.592 flat angles C4'-P-C4' energy: -66.618 flat angles P-C4'-P energy: -30.520 tors. eta vs tors. theta energy: -87.197 Dist. restrs. and SS energy: 11.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -976.373611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.373611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.000083 (E_RNA) where: Base-Base interactions energy: -694.243 where: short stacking energy: -296.000 Base-Backbone interact. energy: -0.938 local terms energy: -299.818102 where: bonds (distance) C4'-P energy: -52.843 bonds (distance) P-C4' energy: -56.324 flat angles C4'-P-C4' energy: -61.861 flat angles P-C4'-P energy: -45.805 tors. eta vs tors. theta energy: -82.985 Dist. restrs. and SS energy: 18.626 (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: 3 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -937.619813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.619813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.662944 (E_RNA) where: Base-Base interactions energy: -688.637 where: short stacking energy: -272.850 Base-Backbone interact. energy: -1.248 local terms energy: -266.778202 where: bonds (distance) C4'-P energy: -46.669 bonds (distance) P-C4' energy: -42.137 flat angles C4'-P-C4' energy: -61.359 flat angles P-C4'-P energy: -38.514 tors. eta vs tors. theta energy: -78.099 Dist. restrs. and SS energy: 19.043 (S_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: 30 Temperature: 1.200000 Total energy: -894.693706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.693706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.971408 (E_RNA) where: Base-Base interactions energy: -643.101 where: short stacking energy: -244.753 Base-Backbone interact. energy: -0.759 local terms energy: -269.110940 where: bonds (distance) C4'-P energy: -52.867 bonds (distance) P-C4' energy: -54.053 flat angles C4'-P-C4' energy: -59.850 flat angles P-C4'-P energy: -35.190 tors. eta vs tors. theta energy: -67.151 Dist. restrs. and SS energy: 18.278 (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: 8 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -810.546477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.546477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.642593 (E_RNA) where: Base-Base interactions energy: -586.973 where: short stacking energy: -225.456 Base-Backbone interact. energy: -1.504 local terms energy: -240.165594 where: bonds (distance) C4'-P energy: -49.942 bonds (distance) P-C4' energy: -39.253 flat angles C4'-P-C4' energy: -57.107 flat angles P-C4'-P energy: -35.467 tors. eta vs tors. theta energy: -58.397 Dist. restrs. and SS energy: 18.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -836.448351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.448351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.167625 (E_RNA) where: Base-Base interactions energy: -606.488 where: short stacking energy: -228.701 Base-Backbone interact. energy: 4.613 local terms energy: -254.293222 where: bonds (distance) C4'-P energy: -55.465 bonds (distance) P-C4' energy: -52.226 flat angles C4'-P-C4' energy: -51.071 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -68.774 Dist. restrs. and SS energy: 19.719 (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: 6 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -694.257566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.257566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.367088 (E_RNA) where: Base-Base interactions energy: -506.819 where: short stacking energy: -201.717 Base-Backbone interact. energy: -1.731 local terms energy: -214.817888 where: bonds (distance) C4'-P energy: -39.686 bonds (distance) P-C4' energy: -41.525 flat angles C4'-P-C4' energy: -47.972 flat angles P-C4'-P energy: -41.950 tors. eta vs tors. theta energy: -43.686 Dist. restrs. and SS energy: 29.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -1088.099919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.099919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.405529 (E_RNA) where: Base-Base interactions energy: -799.029 where: short stacking energy: -328.095 Base-Backbone interact. energy: -0.881 local terms energy: -303.495809 where: bonds (distance) C4'-P energy: -58.501 bonds (distance) P-C4' energy: -57.507 flat angles C4'-P-C4' energy: -53.593 flat angles P-C4'-P energy: -42.163 tors. eta vs tors. theta energy: -91.732 Dist. restrs. and SS energy: 15.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -1068.296503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.296503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.895845 (E_RNA) where: Base-Base interactions energy: -782.166 where: short stacking energy: -308.721 Base-Backbone interact. energy: -2.025 local terms energy: -300.705346 where: bonds (distance) C4'-P energy: -58.656 bonds (distance) P-C4' energy: -62.187 flat angles C4'-P-C4' energy: -62.710 flat angles P-C4'-P energy: -35.956 tors. eta vs tors. theta energy: -81.196 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: 3, replica: 9 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -1035.280962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.280962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.104123 (E_RNA) where: Base-Base interactions energy: -748.881 where: short stacking energy: -300.044 Base-Backbone interact. energy: 5.277 local terms energy: -307.499734 where: bonds (distance) C4'-P energy: -53.887 bonds (distance) P-C4' energy: -53.427 flat angles C4'-P-C4' energy: -69.916 flat angles P-C4'-P energy: -48.799 tors. eta vs tors. theta energy: -81.471 Dist. restrs. and SS energy: 15.823 (S_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: -1011.227302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.227302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.041961 (E_RNA) where: Base-Base interactions energy: -733.471 where: short stacking energy: -302.455 Base-Backbone interact. energy: -0.890 local terms energy: -294.681393 where: bonds (distance) C4'-P energy: -52.328 bonds (distance) P-C4' energy: -48.783 flat angles C4'-P-C4' energy: -69.679 flat angles P-C4'-P energy: -41.588 tors. eta vs tors. theta energy: -82.304 Dist. restrs. and SS energy: 17.815 (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: 7 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -974.569219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.569219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.263002 (E_RNA) where: Base-Base interactions energy: -709.746 where: short stacking energy: -284.667 Base-Backbone interact. energy: 6.376 local terms energy: -290.892864 where: bonds (distance) C4'-P energy: -45.096 bonds (distance) P-C4' energy: -49.563 flat angles C4'-P-C4' energy: -65.130 flat angles P-C4'-P energy: -41.429 tors. eta vs tors. theta energy: -89.675 Dist. restrs. and SS energy: 19.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -934.389400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.389400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.901211 (E_RNA) where: Base-Base interactions energy: -681.392 where: short stacking energy: -269.946 Base-Backbone interact. energy: 1.007 local terms energy: -270.516208 where: bonds (distance) C4'-P energy: -50.246 bonds (distance) P-C4' energy: -54.494 flat angles C4'-P-C4' energy: -61.764 flat angles P-C4'-P energy: -32.640 tors. eta vs tors. theta energy: -71.373 Dist. restrs. and SS energy: 16.512 (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: 3 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -906.502193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.502193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.057331 (E_RNA) where: Base-Base interactions energy: -666.565 where: short stacking energy: -272.179 Base-Backbone interact. energy: 0.871 local terms energy: -262.362641 where: bonds (distance) C4'-P energy: -35.659 bonds (distance) P-C4' energy: -55.062 flat angles C4'-P-C4' energy: -50.162 flat angles P-C4'-P energy: -40.633 tors. eta vs tors. theta energy: -80.847 Dist. restrs. and SS energy: 21.555 (S_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: 31 Temperature: 1.250000 Total energy: -896.879733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.879733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.286562 (E_RNA) where: Base-Base interactions energy: -652.111 where: short stacking energy: -268.000 Base-Backbone interact. energy: -2.091 local terms energy: -261.084051 where: bonds (distance) C4'-P energy: -42.609 bonds (distance) P-C4' energy: -48.615 flat angles C4'-P-C4' energy: -58.359 flat angles P-C4'-P energy: -36.110 tors. eta vs tors. theta energy: -75.391 Dist. restrs. and SS energy: 18.407 (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: 8 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -736.553218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.553218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.356843 (E_RNA) where: Base-Base interactions energy: -521.730 where: short stacking energy: -210.830 Base-Backbone interact. energy: -0.617 local terms energy: -231.010346 where: bonds (distance) C4'-P energy: -52.606 bonds (distance) P-C4' energy: -50.657 flat angles C4'-P-C4' energy: -51.311 flat angles P-C4'-P energy: -22.553 tors. eta vs tors. theta energy: -53.884 Dist. restrs. and SS energy: 16.804 (S_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: 31 Temperature: 1.350000 Total energy: -627.262910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.262910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.680353 (E_RNA) where: Base-Base interactions energy: -457.721 where: short stacking energy: -180.326 Base-Backbone interact. energy: -0.919 local terms energy: -202.039586 where: bonds (distance) C4'-P energy: -49.298 bonds (distance) P-C4' energy: -53.907 flat angles C4'-P-C4' energy: -27.047 flat angles P-C4'-P energy: -30.299 tors. eta vs tors. theta energy: -41.488 Dist. restrs. and SS energy: 33.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -1082.249374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.249374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.938782 (E_RNA) where: Base-Base interactions energy: -767.807 where: short stacking energy: -311.310 Base-Backbone interact. energy: -1.152 local terms energy: -328.980579 where: bonds (distance) C4'-P energy: -61.307 bonds (distance) P-C4' energy: -62.815 flat angles C4'-P-C4' energy: -59.084 flat angles P-C4'-P energy: -49.194 tors. eta vs tors. theta energy: -96.581 Dist. restrs. and SS energy: 15.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -1075.429842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.429842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.874091 (E_RNA) where: Base-Base interactions energy: -776.275 where: short stacking energy: -317.347 Base-Backbone interact. energy: -1.147 local terms energy: -313.452878 where: bonds (distance) C4'-P energy: -47.782 bonds (distance) P-C4' energy: -64.058 flat angles C4'-P-C4' energy: -73.262 flat angles P-C4'-P energy: -41.296 tors. eta vs tors. theta energy: -87.055 Dist. restrs. and SS energy: 15.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -1059.160455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.160455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.274823 (E_RNA) where: Base-Base interactions energy: -779.908 where: short stacking energy: -311.801 Base-Backbone interact. energy: -0.674 local terms energy: -294.692934 where: bonds (distance) C4'-P energy: -58.910 bonds (distance) P-C4' energy: -45.397 flat angles C4'-P-C4' energy: -64.321 flat angles P-C4'-P energy: -42.258 tors. eta vs tors. theta energy: -83.807 Dist. restrs. and SS energy: 16.114 (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: 9 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -1024.363147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.363147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.780241 (E_RNA) where: Base-Base interactions energy: -762.990 where: short stacking energy: -310.310 Base-Backbone interact. energy: 4.501 local terms energy: -284.291555 where: bonds (distance) C4'-P energy: -53.387 bonds (distance) P-C4' energy: -53.321 flat angles C4'-P-C4' energy: -55.658 flat angles P-C4'-P energy: -40.555 tors. eta vs tors. theta energy: -81.369 Dist. restrs. and SS energy: 18.417 (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: 7 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -973.387916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.387916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.032695 (E_RNA) where: Base-Base interactions energy: -697.078 where: short stacking energy: -278.976 Base-Backbone interact. energy: -1.357 local terms energy: -293.597320 where: bonds (distance) C4'-P energy: -57.848 bonds (distance) P-C4' energy: -41.630 flat angles C4'-P-C4' energy: -61.732 flat angles P-C4'-P energy: -48.772 tors. eta vs tors. theta energy: -83.615 Dist. restrs. and SS energy: 18.645 (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: 1 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -959.589055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.589055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.798783 (E_RNA) where: Base-Base interactions energy: -725.062 where: short stacking energy: -285.841 Base-Backbone interact. energy: 2.217 local terms energy: -250.954126 where: bonds (distance) C4'-P energy: -42.342 bonds (distance) P-C4' energy: -37.147 flat angles C4'-P-C4' energy: -56.159 flat angles P-C4'-P energy: -35.697 tors. eta vs tors. theta energy: -79.609 Dist. restrs. and SS energy: 14.210 (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: 2 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -918.663010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.663010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.703663 (E_RNA) where: Base-Base interactions energy: -695.775 where: short stacking energy: -266.481 Base-Backbone interact. energy: 5.741 local terms energy: -250.669264 where: bonds (distance) C4'-P energy: -46.873 bonds (distance) P-C4' energy: -49.754 flat angles C4'-P-C4' energy: -52.417 flat angles P-C4'-P energy: -40.383 tors. eta vs tors. theta energy: -61.241 Dist. restrs. and SS energy: 22.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -872.274796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.274796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.002956 (E_RNA) where: Base-Base interactions energy: -638.173 where: short stacking energy: -244.362 Base-Backbone interact. energy: 3.525 local terms energy: -258.354681 where: bonds (distance) C4'-P energy: -42.847 bonds (distance) P-C4' energy: -52.895 flat angles C4'-P-C4' energy: -59.344 flat angles P-C4'-P energy: -43.691 tors. eta vs tors. theta energy: -59.578 Dist. restrs. and SS energy: 20.728 (S_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: 32 Temperature: 1.300000 Total energy: -759.904465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.904465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.308650 (E_RNA) where: Base-Base interactions energy: -535.678 where: short stacking energy: -242.126 Base-Backbone interact. energy: -0.154 local terms energy: -238.476228 where: bonds (distance) C4'-P energy: -42.777 bonds (distance) P-C4' energy: -53.733 flat angles C4'-P-C4' energy: -63.469 flat angles P-C4'-P energy: -16.002 tors. eta vs tors. theta energy: -62.495 Dist. restrs. and SS energy: 14.404 (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: 6 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -682.666503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.666503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.315897 (E_RNA) where: Base-Base interactions energy: -492.000 where: short stacking energy: -197.055 Base-Backbone interact. energy: -0.758 local terms energy: -219.557967 where: bonds (distance) C4'-P energy: -46.370 bonds (distance) P-C4' energy: -49.213 flat angles C4'-P-C4' energy: -39.917 flat angles P-C4'-P energy: -30.789 tors. eta vs tors. theta energy: -53.269 Dist. restrs. and SS energy: 29.649 (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: 10 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -1087.648032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.648032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.569017 (E_RNA) where: Base-Base interactions energy: -783.936 where: short stacking energy: -327.864 Base-Backbone interact. energy: -1.457 local terms energy: -316.176150 where: bonds (distance) C4'-P energy: -51.462 bonds (distance) P-C4' energy: -55.245 flat angles C4'-P-C4' energy: -68.007 flat angles P-C4'-P energy: -44.449 tors. eta vs tors. theta energy: -97.013 Dist. restrs. and SS energy: 13.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -1064.975149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.975149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.136659 (E_RNA) where: Base-Base interactions energy: -773.723 where: short stacking energy: -317.632 Base-Backbone interact. energy: -0.548 local terms energy: -305.865639 where: bonds (distance) C4'-P energy: -50.252 bonds (distance) P-C4' energy: -60.057 flat angles C4'-P-C4' energy: -66.941 flat angles P-C4'-P energy: -48.113 tors. eta vs tors. theta energy: -80.502 Dist. restrs. and SS energy: 15.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -1052.693672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.693672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.037089 (E_RNA) where: Base-Base interactions energy: -763.195 where: short stacking energy: -312.211 Base-Backbone interact. energy: 2.293 local terms energy: -306.135631 where: bonds (distance) C4'-P energy: -48.264 bonds (distance) P-C4' energy: -60.854 flat angles C4'-P-C4' energy: -71.279 flat angles P-C4'-P energy: -38.227 tors. eta vs tors. theta energy: -87.512 Dist. restrs. and SS energy: 14.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -999.999871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.999871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.190689 (E_RNA) where: Base-Base interactions energy: -729.167 where: short stacking energy: -294.307 Base-Backbone interact. energy: 3.905 local terms energy: -295.929200 where: bonds (distance) C4'-P energy: -50.018 bonds (distance) P-C4' energy: -48.258 flat angles C4'-P-C4' energy: -71.771 flat angles P-C4'-P energy: -42.709 tors. eta vs tors. theta energy: -83.174 Dist. restrs. and SS energy: 21.191 (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: 9 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -990.613513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.613513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.519490 (E_RNA) where: Base-Base interactions energy: -713.908 where: short stacking energy: -283.670 Base-Backbone interact. energy: 8.941 local terms energy: -297.552967 where: bonds (distance) C4'-P energy: -55.777 bonds (distance) P-C4' energy: -53.491 flat angles C4'-P-C4' energy: -61.054 flat angles P-C4'-P energy: -43.775 tors. eta vs tors. theta energy: -83.456 Dist. restrs. and SS energy: 11.906 (S_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: 33 Temperature: 1.150000 Total energy: -980.887922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.887922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.453493 (E_RNA) where: Base-Base interactions energy: -727.287 where: short stacking energy: -289.104 Base-Backbone interact. energy: -0.512 local terms energy: -268.654383 where: bonds (distance) C4'-P energy: -53.099 bonds (distance) P-C4' energy: -38.800 flat angles C4'-P-C4' energy: -57.442 flat angles P-C4'-P energy: -32.308 tors. eta vs tors. theta energy: -87.006 Dist. restrs. and SS energy: 15.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -903.870420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.870420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.536608 (E_RNA) where: Base-Base interactions energy: -662.504 where: short stacking energy: -264.430 Base-Backbone interact. energy: -1.358 local terms energy: -254.674885 where: bonds (distance) C4'-P energy: -42.171 bonds (distance) P-C4' energy: -52.633 flat angles C4'-P-C4' energy: -52.117 flat angles P-C4'-P energy: -31.265 tors. eta vs tors. theta energy: -76.489 Dist. restrs. and SS energy: 14.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -891.222159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.222159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.263120 (E_RNA) where: Base-Base interactions energy: -652.655 where: short stacking energy: -264.436 Base-Backbone interact. energy: -0.572 local terms energy: -256.035935 where: bonds (distance) C4'-P energy: -52.071 bonds (distance) P-C4' energy: -45.417 flat angles C4'-P-C4' energy: -56.088 flat angles P-C4'-P energy: -36.771 tors. eta vs tors. theta energy: -65.689 Dist. restrs. and SS energy: 18.041 (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: 8 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -761.716828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.716828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.432023 (E_RNA) where: Base-Base interactions energy: -550.936 where: short stacking energy: -223.897 Base-Backbone interact. energy: -1.420 local terms energy: -225.075471 where: bonds (distance) C4'-P energy: -42.006 bonds (distance) P-C4' energy: -43.144 flat angles C4'-P-C4' energy: -48.619 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -65.261 Dist. restrs. and SS energy: 15.715 (S_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: 33 Temperature: 1.350000 Total energy: -641.769377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.769377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.653293 (E_RNA) where: Base-Base interactions energy: -469.511 where: short stacking energy: -181.673 Base-Backbone interact. energy: -2.129 local terms energy: -195.013155 where: bonds (distance) C4'-P energy: -30.174 bonds (distance) P-C4' energy: -40.464 flat angles C4'-P-C4' energy: -53.164 flat angles P-C4'-P energy: -21.317 tors. eta vs tors. theta energy: -49.894 Dist. restrs. and SS energy: 24.884 (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: 10 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -1090.702822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.702822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.607862 (E_RNA) where: Base-Base interactions energy: -787.335 where: short stacking energy: -320.751 Base-Backbone interact. energy: -0.680 local terms energy: -317.592787 where: bonds (distance) C4'-P energy: -52.614 bonds (distance) P-C4' energy: -63.675 flat angles C4'-P-C4' energy: -63.980 flat angles P-C4'-P energy: -46.975 tors. eta vs tors. theta energy: -90.348 Dist. restrs. and SS energy: 14.905 (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: 5 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -1068.004365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.004365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.712033 (E_RNA) where: Base-Base interactions energy: -763.183 where: short stacking energy: -301.274 Base-Backbone interact. energy: 1.137 local terms energy: -317.665630 where: bonds (distance) C4'-P energy: -53.886 bonds (distance) P-C4' energy: -63.172 flat angles C4'-P-C4' energy: -67.611 flat angles P-C4'-P energy: -48.050 tors. eta vs tors. theta energy: -84.946 Dist. restrs. and SS energy: 11.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -1024.247892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.247892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.790317 (E_RNA) where: Base-Base interactions energy: -741.162 where: short stacking energy: -303.411 Base-Backbone interact. energy: -0.300 local terms energy: -304.327760 where: bonds (distance) C4'-P energy: -58.880 bonds (distance) P-C4' energy: -60.795 flat angles C4'-P-C4' energy: -53.561 flat angles P-C4'-P energy: -40.330 tors. eta vs tors. theta energy: -90.762 Dist. restrs. and SS energy: 21.542 (S_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: -1038.756964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.756964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.557181 (E_RNA) where: Base-Base interactions energy: -747.024 where: short stacking energy: -303.487 Base-Backbone interact. energy: -0.504 local terms energy: -308.029109 where: bonds (distance) C4'-P energy: -46.537 bonds (distance) P-C4' energy: -60.971 flat angles C4'-P-C4' energy: -63.198 flat angles P-C4'-P energy: -43.456 tors. eta vs tors. theta energy: -93.867 Dist. restrs. and SS energy: 16.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -1017.571075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.571075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.650512 (E_RNA) where: Base-Base interactions energy: -749.107 where: short stacking energy: -305.916 Base-Backbone interact. energy: -0.913 local terms energy: -281.630831 where: bonds (distance) C4'-P energy: -47.642 bonds (distance) P-C4' energy: -49.190 flat angles C4'-P-C4' energy: -63.141 flat angles P-C4'-P energy: -41.206 tors. eta vs tors. theta energy: -80.453 Dist. restrs. and SS energy: 14.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -969.012609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.012609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.355677 (E_RNA) where: Base-Base interactions energy: -729.335 where: short stacking energy: -292.056 Base-Backbone interact. energy: 3.795 local terms energy: -260.815343 where: bonds (distance) C4'-P energy: -39.864 bonds (distance) P-C4' energy: -34.972 flat angles C4'-P-C4' energy: -65.915 flat angles P-C4'-P energy: -41.001 tors. eta vs tors. theta energy: -79.064 Dist. restrs. and SS energy: 17.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -938.673964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.673964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.875327 (E_RNA) where: Base-Base interactions energy: -699.217 where: short stacking energy: -285.884 Base-Backbone interact. energy: 1.351 local terms energy: -258.009831 where: bonds (distance) C4'-P energy: -45.231 bonds (distance) P-C4' energy: -46.689 flat angles C4'-P-C4' energy: -57.488 flat angles P-C4'-P energy: -32.630 tors. eta vs tors. theta energy: -75.972 Dist. restrs. and SS energy: 17.201 (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: 3 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -900.292838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.292838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.072062 (E_RNA) where: Base-Base interactions energy: -664.512 where: short stacking energy: -258.890 Base-Backbone interact. energy: -1.268 local terms energy: -249.292235 where: bonds (distance) C4'-P energy: -54.809 bonds (distance) P-C4' energy: -55.368 flat angles C4'-P-C4' energy: -55.425 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: -60.166 Dist. restrs. and SS energy: 14.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -732.495312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.495312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.105077 (E_RNA) where: Base-Base interactions energy: -515.728 where: short stacking energy: -213.903 Base-Backbone interact. energy: -1.375 local terms energy: -229.001664 where: bonds (distance) C4'-P energy: -45.165 bonds (distance) P-C4' energy: -56.918 flat angles C4'-P-C4' energy: -37.937 flat angles P-C4'-P energy: -27.881 tors. eta vs tors. theta energy: -61.102 Dist. restrs. and SS energy: 13.610 (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: 6 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -682.766650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.766650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.755090 (E_RNA) where: Base-Base interactions energy: -483.774 where: short stacking energy: -185.036 Base-Backbone interact. energy: 1.609 local terms energy: -232.590361 where: bonds (distance) C4'-P energy: -48.888 bonds (distance) P-C4' energy: -61.541 flat angles C4'-P-C4' energy: -55.085 flat angles P-C4'-P energy: -16.192 tors. eta vs tors. theta energy: -50.884 Dist. restrs. and SS energy: 31.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -1092.519671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.519671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.650909 (E_RNA) where: Base-Base interactions energy: -795.689 where: short stacking energy: -316.234 Base-Backbone interact. energy: -0.770 local terms energy: -313.192094 where: bonds (distance) C4'-P energy: -53.419 bonds (distance) P-C4' energy: -55.204 flat angles C4'-P-C4' energy: -71.408 flat angles P-C4'-P energy: -39.140 tors. eta vs tors. theta energy: -94.021 Dist. restrs. and SS energy: 17.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -1062.279735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.279735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.016270 (E_RNA) where: Base-Base interactions energy: -775.730 where: short stacking energy: -311.079 Base-Backbone interact. energy: 0.168 local terms energy: -301.454162 where: bonds (distance) C4'-P energy: -55.755 bonds (distance) P-C4' energy: -53.665 flat angles C4'-P-C4' energy: -70.412 flat angles P-C4'-P energy: -36.246 tors. eta vs tors. theta energy: -85.376 Dist. restrs. and SS energy: 14.737 (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: 7 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -1028.173793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.173793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.173419 (E_RNA) where: Base-Base interactions energy: -742.103 where: short stacking energy: -313.981 Base-Backbone interact. energy: -1.389 local terms energy: -305.681678 where: bonds (distance) C4'-P energy: -56.345 bonds (distance) P-C4' energy: -55.340 flat angles C4'-P-C4' energy: -57.580 flat angles P-C4'-P energy: -42.310 tors. eta vs tors. theta energy: -94.106 Dist. restrs. and SS energy: 21.000 (S_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: -1050.526389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.526389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.826882 (E_RNA) where: Base-Base interactions energy: -760.984 where: short stacking energy: -317.208 Base-Backbone interact. energy: -1.266 local terms energy: -301.576611 where: bonds (distance) C4'-P energy: -52.142 bonds (distance) P-C4' energy: -58.430 flat angles C4'-P-C4' energy: -60.476 flat angles P-C4'-P energy: -40.759 tors. eta vs tors. theta energy: -89.770 Dist. restrs. and SS energy: 13.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -996.037736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.037736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.331647 (E_RNA) where: Base-Base interactions energy: -735.335 where: short stacking energy: -270.710 Base-Backbone interact. energy: 1.147 local terms energy: -277.143500 where: bonds (distance) C4'-P energy: -48.414 bonds (distance) P-C4' energy: -52.926 flat angles C4'-P-C4' energy: -57.948 flat angles P-C4'-P energy: -41.966 tors. eta vs tors. theta energy: -75.889 Dist. restrs. and SS energy: 15.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -976.047939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.047939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.019948 (E_RNA) where: Base-Base interactions energy: -717.802 where: short stacking energy: -301.296 Base-Backbone interact. energy: 8.363 local terms energy: -281.580962 where: bonds (distance) C4'-P energy: -51.866 bonds (distance) P-C4' energy: -45.469 flat angles C4'-P-C4' energy: -67.775 flat angles P-C4'-P energy: -32.405 tors. eta vs tors. theta energy: -84.066 Dist. restrs. and SS energy: 14.972 (S_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: 35 Temperature: 1.200000 Total energy: -948.210937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.210937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.668232 (E_RNA) where: Base-Base interactions energy: -710.891 where: short stacking energy: -274.690 Base-Backbone interact. energy: 0.336 local terms energy: -255.113416 where: bonds (distance) C4'-P energy: -35.297 bonds (distance) P-C4' energy: -46.900 flat angles C4'-P-C4' energy: -63.621 flat angles P-C4'-P energy: -34.547 tors. eta vs tors. theta energy: -74.748 Dist. restrs. and SS energy: 17.457 (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: 3 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -891.263626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.263626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.693336 (E_RNA) where: Base-Base interactions energy: -665.661 where: short stacking energy: -252.758 Base-Backbone interact. energy: -0.650 local terms energy: -242.382120 where: bonds (distance) C4'-P energy: -44.030 bonds (distance) P-C4' energy: -45.145 flat angles C4'-P-C4' energy: -56.306 flat angles P-C4'-P energy: -32.603 tors. eta vs tors. theta energy: -64.299 Dist. restrs. and SS energy: 17.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -702.029443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.029443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.375144 (E_RNA) where: Base-Base interactions energy: -483.791 where: short stacking energy: -201.165 Base-Backbone interact. energy: -0.842 local terms energy: -230.742171 where: bonds (distance) C4'-P energy: -49.043 bonds (distance) P-C4' energy: -54.444 flat angles C4'-P-C4' energy: -47.571 flat angles P-C4'-P energy: -25.026 tors. eta vs tors. theta energy: -54.657 Dist. restrs. and SS energy: 13.346 (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: 6 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -685.348288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.348288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.903868 (E_RNA) where: Base-Base interactions energy: -486.862 where: short stacking energy: -202.514 Base-Backbone interact. energy: 0.084 local terms energy: -215.125656 where: bonds (distance) C4'-P energy: -40.445 bonds (distance) P-C4' energy: -36.013 flat angles C4'-P-C4' energy: -47.601 flat angles P-C4'-P energy: -37.449 tors. eta vs tors. theta energy: -53.618 Dist. restrs. and SS energy: 16.556 (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: 5 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -1081.788756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.788756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.956985 (E_RNA) where: Base-Base interactions energy: -767.722 where: short stacking energy: -313.031 Base-Backbone interact. energy: 1.011 local terms energy: -330.245763 where: bonds (distance) C4'-P energy: -66.570 bonds (distance) P-C4' energy: -57.142 flat angles C4'-P-C4' energy: -66.346 flat angles P-C4'-P energy: -46.120 tors. eta vs tors. theta energy: -94.067 Dist. restrs. and SS energy: 15.168 (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: 10 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -1083.703887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.703887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.773067 (E_RNA) where: Base-Base interactions energy: -768.082 where: short stacking energy: -308.565 Base-Backbone interact. energy: -0.914 local terms energy: -330.777046 where: bonds (distance) C4'-P energy: -58.223 bonds (distance) P-C4' energy: -63.864 flat angles C4'-P-C4' energy: -65.817 flat angles P-C4'-P energy: -45.238 tors. eta vs tors. theta energy: -97.635 Dist. restrs. and SS energy: 16.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -1068.133473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.133473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.309623 (E_RNA) where: Base-Base interactions energy: -785.769 where: short stacking energy: -324.611 Base-Backbone interact. energy: -1.954 local terms energy: -294.586526 where: bonds (distance) C4'-P energy: -52.443 bonds (distance) P-C4' energy: -41.053 flat angles C4'-P-C4' energy: -68.461 flat angles P-C4'-P energy: -38.454 tors. eta vs tors. theta energy: -94.176 Dist. restrs. and SS energy: 14.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -977.366154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.366154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.820926 (E_RNA) where: Base-Base interactions energy: -700.391 where: short stacking energy: -289.995 Base-Backbone interact. energy: -0.589 local terms energy: -297.841172 where: bonds (distance) C4'-P energy: -50.118 bonds (distance) P-C4' energy: -63.651 flat angles C4'-P-C4' energy: -62.254 flat angles P-C4'-P energy: -39.040 tors. eta vs tors. theta energy: -82.777 Dist. restrs. and SS energy: 21.455 (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: 9 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -996.811292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.811292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.416568 (E_RNA) where: Base-Base interactions energy: -729.502 where: short stacking energy: -286.718 Base-Backbone interact. energy: 5.938 local terms energy: -289.852527 where: bonds (distance) C4'-P energy: -47.135 bonds (distance) P-C4' energy: -61.310 flat angles C4'-P-C4' energy: -60.739 flat angles P-C4'-P energy: -32.867 tors. eta vs tors. theta energy: -87.801 Dist. restrs. and SS energy: 16.605 (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: 1 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -1003.222950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.222950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.699507 (E_RNA) where: Base-Base interactions energy: -743.902 where: short stacking energy: -302.509 Base-Backbone interact. energy: 0.442 local terms energy: -276.239077 where: bonds (distance) C4'-P energy: -51.627 bonds (distance) P-C4' energy: -39.282 flat angles C4'-P-C4' energy: -59.717 flat angles P-C4'-P energy: -40.117 tors. eta vs tors. theta energy: -85.496 Dist. restrs. and SS energy: 16.477 (S_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: 36 Temperature: 1.200000 Total energy: -976.094208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.094208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.682361 (E_RNA) where: Base-Base interactions energy: -701.629 where: short stacking energy: -281.451 Base-Backbone interact. energy: 0.157 local terms energy: -290.209708 where: bonds (distance) C4'-P energy: -56.846 bonds (distance) P-C4' energy: -46.948 flat angles C4'-P-C4' energy: -61.576 flat angles P-C4'-P energy: -34.755 tors. eta vs tors. theta energy: -90.085 Dist. restrs. and SS energy: 15.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -900.432942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.432942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.820786 (E_RNA) where: Base-Base interactions energy: -658.095 where: short stacking energy: -248.514 Base-Backbone interact. energy: -0.977 local terms energy: -261.749224 where: bonds (distance) C4'-P energy: -46.744 bonds (distance) P-C4' energy: -54.282 flat angles C4'-P-C4' energy: -54.917 flat angles P-C4'-P energy: -32.511 tors. eta vs tors. theta energy: -73.295 Dist. restrs. and SS energy: 20.388 (S_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: 36 Temperature: 1.300000 Total energy: -713.917032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.917032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.246844 (E_RNA) where: Base-Base interactions energy: -505.910 where: short stacking energy: -203.773 Base-Backbone interact. energy: -0.539 local terms energy: -227.798478 where: bonds (distance) C4'-P energy: -41.589 bonds (distance) P-C4' energy: -36.215 flat angles C4'-P-C4' energy: -57.913 flat angles P-C4'-P energy: -28.465 tors. eta vs tors. theta energy: -63.616 Dist. restrs. and SS energy: 20.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -709.916776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.916776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.714968 (E_RNA) where: Base-Base interactions energy: -495.622 where: short stacking energy: -219.639 Base-Backbone interact. energy: -0.234 local terms energy: -231.858437 where: bonds (distance) C4'-P energy: -48.310 bonds (distance) P-C4' energy: -43.710 flat angles C4'-P-C4' energy: -49.725 flat angles P-C4'-P energy: -39.497 tors. eta vs tors. theta energy: -50.617 Dist. restrs. and SS energy: 17.798 (S_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: 37 Temperature: 0.900000 Total energy: -1086.903618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.903618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.941479 (E_RNA) where: Base-Base interactions energy: -782.387 where: short stacking energy: -321.599 Base-Backbone interact. energy: 0.581 local terms energy: -318.134908 where: bonds (distance) C4'-P energy: -61.204 bonds (distance) P-C4' energy: -53.325 flat angles C4'-P-C4' energy: -65.483 flat angles P-C4'-P energy: -49.894 tors. eta vs tors. theta energy: -88.230 Dist. restrs. and SS energy: 13.038 (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: 4 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -1085.404421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.404421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.956335 (E_RNA) where: Base-Base interactions energy: -781.202 where: short stacking energy: -309.208 Base-Backbone interact. energy: -0.481 local terms energy: -319.272901 where: bonds (distance) C4'-P energy: -57.632 bonds (distance) P-C4' energy: -58.563 flat angles C4'-P-C4' energy: -66.253 flat angles P-C4'-P energy: -50.073 tors. eta vs tors. theta energy: -86.752 Dist. restrs. and SS energy: 15.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -1061.438465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.438465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.046687 (E_RNA) where: Base-Base interactions energy: -758.929 where: short stacking energy: -300.106 Base-Backbone interact. energy: -0.116 local terms energy: -318.001373 where: bonds (distance) C4'-P energy: -55.666 bonds (distance) P-C4' energy: -53.472 flat angles C4'-P-C4' energy: -64.067 flat angles P-C4'-P energy: -49.649 tors. eta vs tors. theta energy: -95.147 Dist. restrs. and SS energy: 15.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -997.416199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.416199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.266473 (E_RNA) where: Base-Base interactions energy: -720.148 where: short stacking energy: -299.485 Base-Backbone interact. energy: 2.333 local terms energy: -299.451553 where: bonds (distance) C4'-P energy: -61.947 bonds (distance) P-C4' energy: -49.976 flat angles C4'-P-C4' energy: -56.736 flat angles P-C4'-P energy: -48.177 tors. eta vs tors. theta energy: -82.615 Dist. restrs. and SS energy: 19.850 (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: 37 Temperature: 1.100000 Total energy: -983.912898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.912898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.691710 (E_RNA) where: Base-Base interactions energy: -713.901 where: short stacking energy: -286.495 Base-Backbone interact. energy: -0.580 local terms energy: -281.210212 where: bonds (distance) C4'-P energy: -50.142 bonds (distance) P-C4' energy: -52.691 flat angles C4'-P-C4' energy: -56.501 flat angles P-C4'-P energy: -41.536 tors. eta vs tors. theta energy: -80.341 Dist. restrs. and SS energy: 11.779 (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: 1 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -1004.824361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.824361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.057271 (E_RNA) where: Base-Base interactions energy: -738.321 where: short stacking energy: -292.367 Base-Backbone interact. energy: 3.293 local terms energy: -285.029062 where: bonds (distance) C4'-P energy: -50.110 bonds (distance) P-C4' energy: -58.128 flat angles C4'-P-C4' energy: -56.262 flat angles P-C4'-P energy: -37.353 tors. eta vs tors. theta energy: -83.176 Dist. restrs. and SS energy: 15.233 (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: 2 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -968.499842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.499842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.980273 (E_RNA) where: Base-Base interactions energy: -704.254 where: short stacking energy: -284.415 Base-Backbone interact. energy: 5.480 local terms energy: -290.206052 where: bonds (distance) C4'-P energy: -57.302 bonds (distance) P-C4' energy: -41.481 flat angles C4'-P-C4' energy: -64.886 flat angles P-C4'-P energy: -41.096 tors. eta vs tors. theta energy: -85.441 Dist. restrs. and SS energy: 20.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -870.363998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.363998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.894142 (E_RNA) where: Base-Base interactions energy: -645.842 where: short stacking energy: -249.438 Base-Backbone interact. energy: -0.805 local terms energy: -249.247901 where: bonds (distance) C4'-P energy: -55.097 bonds (distance) P-C4' energy: -37.964 flat angles C4'-P-C4' energy: -51.967 flat angles P-C4'-P energy: -38.757 tors. eta vs tors. theta energy: -65.463 Dist. restrs. and SS energy: 25.530 (S_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: 37 Temperature: 1.300000 Total energy: -745.563342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.563342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.999418 (E_RNA) where: Base-Base interactions energy: -530.374 where: short stacking energy: -203.226 Base-Backbone interact. energy: -0.392 local terms energy: -238.232758 where: bonds (distance) C4'-P energy: -46.620 bonds (distance) P-C4' energy: -53.428 flat angles C4'-P-C4' energy: -52.531 flat angles P-C4'-P energy: -36.683 tors. eta vs tors. theta energy: -48.972 Dist. restrs. and SS energy: 23.436 (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: 8 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -707.746634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.746634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.462922 (E_RNA) where: Base-Base interactions energy: -517.432 where: short stacking energy: -210.543 Base-Backbone interact. energy: -1.264 local terms energy: -207.766078 where: bonds (distance) C4'-P energy: -47.014 bonds (distance) P-C4' energy: -45.981 flat angles C4'-P-C4' energy: -48.686 flat angles P-C4'-P energy: -6.745 tors. eta vs tors. theta energy: -59.340 Dist. restrs. and SS energy: 18.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -1100.870703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.870703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.176014 (E_RNA) where: Base-Base interactions energy: -798.400 where: short stacking energy: -327.017 Base-Backbone interact. energy: -0.854 local terms energy: -316.922014 where: bonds (distance) C4'-P energy: -57.075 bonds (distance) P-C4' energy: -59.922 flat angles C4'-P-C4' energy: -62.189 flat angles P-C4'-P energy: -47.583 tors. eta vs tors. theta energy: -90.153 Dist. restrs. and SS energy: 15.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -1072.308991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.308991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.297516 (E_RNA) where: Base-Base interactions energy: -769.531 where: short stacking energy: -312.139 Base-Backbone interact. energy: -2.240 local terms energy: -315.525959 where: bonds (distance) C4'-P energy: -55.296 bonds (distance) P-C4' energy: -57.465 flat angles C4'-P-C4' energy: -67.642 flat angles P-C4'-P energy: -46.404 tors. eta vs tors. theta energy: -88.718 Dist. restrs. and SS energy: 14.989 (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: 10 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -1054.230690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.230690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.782458 (E_RNA) where: Base-Base interactions energy: -778.256 where: short stacking energy: -313.486 Base-Backbone interact. energy: -1.509 local terms energy: -290.016512 where: bonds (distance) C4'-P energy: -49.436 bonds (distance) P-C4' energy: -54.870 flat angles C4'-P-C4' energy: -59.814 flat angles P-C4'-P energy: -44.414 tors. eta vs tors. theta energy: -81.483 Dist. restrs. and SS energy: 15.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -977.433247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.433247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.025984 (E_RNA) where: Base-Base interactions energy: -715.923 where: short stacking energy: -288.896 Base-Backbone interact. energy: 1.975 local terms energy: -284.077464 where: bonds (distance) C4'-P energy: -48.425 bonds (distance) P-C4' energy: -46.952 flat angles C4'-P-C4' energy: -60.061 flat angles P-C4'-P energy: -40.514 tors. eta vs tors. theta energy: -88.126 Dist. restrs. and SS energy: 20.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -1018.379861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.379861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.948604 (E_RNA) where: Base-Base interactions energy: -750.794 where: short stacking energy: -301.458 Base-Backbone interact. energy: -1.436 local terms energy: -280.718870 where: bonds (distance) C4'-P energy: -47.568 bonds (distance) P-C4' energy: -52.190 flat angles C4'-P-C4' energy: -56.386 flat angles P-C4'-P energy: -44.796 tors. eta vs tors. theta energy: -79.779 Dist. restrs. and SS energy: 14.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -974.824592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.824592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.956088 (E_RNA) where: Base-Base interactions energy: -719.834 where: short stacking energy: -294.841 Base-Backbone interact. energy: 6.722 local terms energy: -275.844803 where: bonds (distance) C4'-P energy: -50.721 bonds (distance) P-C4' energy: -44.272 flat angles C4'-P-C4' energy: -62.758 flat angles P-C4'-P energy: -31.515 tors. eta vs tors. theta energy: -86.579 Dist. restrs. and SS energy: 14.131 (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: 2 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -961.786618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.786618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.991223 (E_RNA) where: Base-Base interactions energy: -707.969 where: short stacking energy: -287.387 Base-Backbone interact. energy: 6.767 local terms energy: -276.788931 where: bonds (distance) C4'-P energy: -46.847 bonds (distance) P-C4' energy: -50.221 flat angles C4'-P-C4' energy: -60.654 flat angles P-C4'-P energy: -38.118 tors. eta vs tors. theta energy: -80.949 Dist. restrs. and SS energy: 16.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -876.020600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.020600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.084611 (E_RNA) where: Base-Base interactions energy: -651.261 where: short stacking energy: -259.508 Base-Backbone interact. energy: -1.778 local terms energy: -249.045183 where: bonds (distance) C4'-P energy: -53.084 bonds (distance) P-C4' energy: -44.155 flat angles C4'-P-C4' energy: -60.622 flat angles P-C4'-P energy: -21.331 tors. eta vs tors. theta energy: -69.854 Dist. restrs. and SS energy: 26.064 (S_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: 38 Temperature: 1.300000 Total energy: -792.941393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.941393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.417466 (E_RNA) where: Base-Base interactions energy: -565.670 where: short stacking energy: -222.357 Base-Backbone interact. energy: -0.513 local terms energy: -243.234773 where: bonds (distance) C4'-P energy: -33.426 bonds (distance) P-C4' energy: -55.179 flat angles C4'-P-C4' energy: -48.602 flat angles P-C4'-P energy: -37.147 tors. eta vs tors. theta energy: -68.880 Dist. restrs. and SS energy: 16.476 (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: 8 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -719.287530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.287530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.053344 (E_RNA) where: Base-Base interactions energy: -525.257 where: short stacking energy: -200.590 Base-Backbone interact. energy: -1.452 local terms energy: -209.344567 where: bonds (distance) C4'-P energy: -42.630 bonds (distance) P-C4' energy: -44.878 flat angles C4'-P-C4' energy: -47.213 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -53.715 Dist. restrs. and SS energy: 16.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -1094.438132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.438132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.377095 (E_RNA) where: Base-Base interactions energy: -791.449 where: short stacking energy: -311.985 Base-Backbone interact. energy: -0.742 local terms energy: -314.186043 where: bonds (distance) C4'-P energy: -61.231 bonds (distance) P-C4' energy: -59.020 flat angles C4'-P-C4' energy: -60.099 flat angles P-C4'-P energy: -43.775 tors. eta vs tors. theta energy: -90.061 Dist. restrs. and SS energy: 11.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -1077.969386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.969386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.191921 (E_RNA) where: Base-Base interactions energy: -788.988 where: short stacking energy: -321.613 Base-Backbone interact. energy: -0.300 local terms energy: -303.904086 where: bonds (distance) C4'-P energy: -52.037 bonds (distance) P-C4' energy: -59.912 flat angles C4'-P-C4' energy: -59.557 flat angles P-C4'-P energy: -41.311 tors. eta vs tors. theta energy: -91.087 Dist. restrs. and SS energy: 15.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -1061.986083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.986083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.205003 (E_RNA) where: Base-Base interactions energy: -767.194 where: short stacking energy: -314.753 Base-Backbone interact. energy: 1.492 local terms energy: -312.502986 where: bonds (distance) C4'-P energy: -54.255 bonds (distance) P-C4' energy: -61.683 flat angles C4'-P-C4' energy: -62.676 flat angles P-C4'-P energy: -43.746 tors. eta vs tors. theta energy: -90.143 Dist. restrs. and SS energy: 16.219 (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: 1 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -1043.386327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.386327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.307193 (E_RNA) where: Base-Base interactions energy: -765.125 where: short stacking energy: -315.113 Base-Backbone interact. energy: 0.353 local terms energy: -293.535438 where: bonds (distance) C4'-P energy: -45.797 bonds (distance) P-C4' energy: -43.628 flat angles C4'-P-C4' energy: -63.305 flat angles P-C4'-P energy: -53.231 tors. eta vs tors. theta energy: -87.574 Dist. restrs. and SS energy: 14.921 (S_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: 39 Temperature: 1.100000 Total energy: -958.113493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.113493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.972559 (E_RNA) where: Base-Base interactions energy: -712.149 where: short stacking energy: -291.355 Base-Backbone interact. energy: 6.947 local terms energy: -274.770531 where: bonds (distance) C4'-P energy: -52.790 bonds (distance) P-C4' energy: -54.357 flat angles C4'-P-C4' energy: -54.573 flat angles P-C4'-P energy: -30.164 tors. eta vs tors. theta energy: -82.886 Dist. restrs. and SS energy: 21.859 (S_DIST_RNA) chem. 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: -980.188851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.188851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.106718 (E_RNA) where: Base-Base interactions energy: -728.828 where: short stacking energy: -286.515 Base-Backbone interact. energy: 0.239 local terms energy: -271.517963 where: bonds (distance) C4'-P energy: -52.657 bonds (distance) P-C4' energy: -48.387 flat angles C4'-P-C4' energy: -49.421 flat angles P-C4'-P energy: -36.183 tors. eta vs tors. theta energy: -84.869 Dist. restrs. and SS energy: 19.918 (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: 9 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -959.590928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.590928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.433919 (E_RNA) where: Base-Base interactions energy: -712.435 where: short stacking energy: -283.240 Base-Backbone interact. energy: 1.470 local terms energy: -267.468536 where: bonds (distance) C4'-P energy: -46.901 bonds (distance) P-C4' energy: -45.871 flat angles C4'-P-C4' energy: -60.135 flat angles P-C4'-P energy: -31.945 tors. eta vs tors. theta energy: -82.616 Dist. restrs. and SS energy: 18.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -892.204382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.204382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.190114 (E_RNA) where: Base-Base interactions energy: -657.703 where: short stacking energy: -250.533 Base-Backbone interact. energy: -0.741 local terms energy: -257.746428 where: bonds (distance) C4'-P energy: -53.450 bonds (distance) P-C4' energy: -51.554 flat angles C4'-P-C4' energy: -52.775 flat angles P-C4'-P energy: -28.268 tors. eta vs tors. theta energy: -71.699 Dist. restrs. and SS energy: 23.986 (S_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: 39 Temperature: 1.300000 Total energy: -808.581358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.581358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.981753 (E_RNA) where: Base-Base interactions energy: -601.430 where: short stacking energy: -250.701 Base-Backbone interact. energy: 5.635 local terms energy: -238.186394 where: bonds (distance) C4'-P energy: -49.810 bonds (distance) P-C4' energy: -49.529 flat angles C4'-P-C4' energy: -40.915 flat angles P-C4'-P energy: -35.779 tors. eta vs tors. theta energy: -62.153 Dist. restrs. and SS energy: 25.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -772.897333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.897333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.617040 (E_RNA) where: Base-Base interactions energy: -560.863 where: short stacking energy: -226.699 Base-Backbone interact. energy: 5.520 local terms energy: -243.274011 where: bonds (distance) C4'-P energy: -45.353 bonds (distance) P-C4' energy: -58.526 flat angles C4'-P-C4' energy: -51.935 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -61.498 Dist. restrs. and SS energy: 25.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -1095.625530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.625530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.594265 (E_RNA) where: Base-Base interactions energy: -789.690 where: short stacking energy: -321.531 Base-Backbone interact. energy: 3.719 local terms energy: -323.623430 where: bonds (distance) C4'-P energy: -53.988 bonds (distance) P-C4' energy: -61.246 flat angles C4'-P-C4' energy: -67.844 flat angles P-C4'-P energy: -44.598 tors. eta vs tors. theta energy: -95.947 Dist. restrs. and SS energy: 13.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -1091.297849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.297849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.769281 (E_RNA) where: Base-Base interactions energy: -795.301 where: short stacking energy: -325.200 Base-Backbone interact. energy: -0.440 local terms energy: -312.028716 where: bonds (distance) C4'-P energy: -52.749 bonds (distance) P-C4' energy: -56.813 flat angles C4'-P-C4' energy: -67.576 flat angles P-C4'-P energy: -47.353 tors. eta vs tors. theta energy: -87.538 Dist. restrs. and SS energy: 16.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -1062.766290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.766290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.624403 (E_RNA) where: Base-Base interactions energy: -766.178 where: short stacking energy: -313.932 Base-Backbone interact. energy: 2.465 local terms energy: -310.911616 where: bonds (distance) C4'-P energy: -53.474 bonds (distance) P-C4' energy: -53.313 flat angles C4'-P-C4' energy: -63.128 flat angles P-C4'-P energy: -50.844 tors. eta vs tors. theta energy: -90.153 Dist. restrs. and SS energy: 11.858 (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: 1 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -1064.016844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.016844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.060250 (E_RNA) where: Base-Base interactions energy: -775.378 where: short stacking energy: -309.889 Base-Backbone interact. energy: -0.319 local terms energy: -303.363130 where: bonds (distance) C4'-P energy: -59.594 bonds (distance) P-C4' energy: -51.171 flat angles C4'-P-C4' energy: -64.234 flat angles P-C4'-P energy: -47.787 tors. eta vs tors. theta energy: -80.577 Dist. restrs. and SS energy: 15.043 (S_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: 40 Temperature: 1.100000 Total energy: -984.592352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.592352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.160817 (E_RNA) where: Base-Base interactions energy: -708.566 where: short stacking energy: -275.528 Base-Backbone interact. energy: 5.697 local terms energy: -300.291972 where: bonds (distance) C4'-P energy: -52.197 bonds (distance) P-C4' energy: -60.928 flat angles C4'-P-C4' energy: -59.564 flat angles P-C4'-P energy: -40.623 tors. eta vs tors. theta energy: -86.980 Dist. restrs. and SS energy: 18.568 (S_DIST_RNA) chem. 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: -968.923429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.923429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.447129 (E_RNA) where: Base-Base interactions energy: -717.252 where: short stacking energy: -275.822 Base-Backbone interact. energy: -1.893 local terms energy: -268.302156 where: bonds (distance) C4'-P energy: -47.467 bonds (distance) P-C4' energy: -40.937 flat angles C4'-P-C4' energy: -59.356 flat angles P-C4'-P energy: -34.561 tors. eta vs tors. theta energy: -85.980 Dist. restrs. and SS energy: 18.524 (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: 9 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -935.545768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.545768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.030817 (E_RNA) where: Base-Base interactions energy: -690.517 where: short stacking energy: -275.432 Base-Backbone interact. energy: 5.186 local terms energy: -263.699656 where: bonds (distance) C4'-P energy: -44.306 bonds (distance) P-C4' energy: -45.961 flat angles C4'-P-C4' energy: -55.932 flat angles P-C4'-P energy: -32.798 tors. eta vs tors. theta energy: -84.702 Dist. restrs. and SS energy: 13.485 (S_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: 40 Temperature: 1.250000 Total energy: -883.575348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.575348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.663588 (E_RNA) where: Base-Base interactions energy: -678.838 where: short stacking energy: -265.825 Base-Backbone interact. energy: 1.532 local terms energy: -224.357433 where: bonds (distance) C4'-P energy: -36.366 bonds (distance) P-C4' energy: -39.273 flat angles C4'-P-C4' energy: -49.828 flat angles P-C4'-P energy: -24.016 tors. eta vs tors. theta energy: -74.873 Dist. restrs. and SS energy: 18.088 (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: 6 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -817.952281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.952281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.079976 (E_RNA) where: Base-Base interactions energy: -573.770 where: short stacking energy: -221.507 Base-Backbone interact. energy: -1.853 local terms energy: -249.457597 where: bonds (distance) C4'-P energy: -43.505 bonds (distance) P-C4' energy: -47.636 flat angles C4'-P-C4' energy: -54.815 flat angles P-C4'-P energy: -42.730 tors. eta vs tors. theta energy: -60.772 Dist. restrs. and SS energy: 7.128 (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: 8 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -694.123023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.123023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.107370 (E_RNA) where: Base-Base interactions energy: -509.047 where: short stacking energy: -198.043 Base-Backbone interact. energy: -0.636 local terms energy: -205.424218 where: bonds (distance) C4'-P energy: -32.167 bonds (distance) P-C4' energy: -51.800 flat angles C4'-P-C4' energy: -44.493 flat angles P-C4'-P energy: -36.365 tors. eta vs tors. theta energy: -40.599 Dist. restrs. and SS energy: 20.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -1098.113332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.113332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.522494 (E_RNA) where: Base-Base interactions energy: -801.386 where: short stacking energy: -317.564 Base-Backbone interact. energy: -1.529 local terms energy: -308.607404 where: bonds (distance) C4'-P energy: -56.487 bonds (distance) P-C4' energy: -55.856 flat angles C4'-P-C4' energy: -65.696 flat angles P-C4'-P energy: -36.403 tors. eta vs tors. theta energy: -94.165 Dist. restrs. and SS energy: 13.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -1085.192216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.192216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.462396 (E_RNA) where: Base-Base interactions energy: -786.663 where: short stacking energy: -310.965 Base-Backbone interact. energy: 5.040 local terms energy: -319.839244 where: bonds (distance) C4'-P energy: -61.714 bonds (distance) P-C4' energy: -60.961 flat angles C4'-P-C4' energy: -67.108 flat angles P-C4'-P energy: -43.962 tors. eta vs tors. theta energy: -86.094 Dist. restrs. and SS energy: 16.270 (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: 5 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -1062.623386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.623386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.261453 (E_RNA) where: Base-Base interactions energy: -759.152 where: short stacking energy: -296.487 Base-Backbone interact. energy: -1.854 local terms energy: -315.254848 where: bonds (distance) C4'-P energy: -56.480 bonds (distance) P-C4' energy: -53.478 flat angles C4'-P-C4' energy: -70.271 flat angles P-C4'-P energy: -50.551 tors. eta vs tors. theta energy: -84.474 Dist. restrs. and SS energy: 13.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -1065.467833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.467833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.193863 (E_RNA) where: Base-Base interactions energy: -779.696 where: short stacking energy: -318.243 Base-Backbone interact. energy: -1.024 local terms energy: -297.473652 where: bonds (distance) C4'-P energy: -50.530 bonds (distance) P-C4' energy: -53.312 flat angles C4'-P-C4' energy: -64.822 flat angles P-C4'-P energy: -38.970 tors. eta vs tors. theta energy: -89.840 Dist. restrs. and SS energy: 12.726 (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: 7 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -982.336464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.336464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.332045 (E_RNA) where: Base-Base interactions energy: -722.949 where: short stacking energy: -297.085 Base-Backbone interact. energy: 3.108 local terms energy: -283.491342 where: bonds (distance) C4'-P energy: -46.779 bonds (distance) P-C4' energy: -52.379 flat angles C4'-P-C4' energy: -60.704 flat angles P-C4'-P energy: -31.400 tors. eta vs tors. theta energy: -92.229 Dist. restrs. and SS energy: 20.996 (S_DIST_RNA) chem. 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: -985.636445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.636445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.932693 (E_RNA) where: Base-Base interactions energy: -730.501 where: short stacking energy: -288.472 Base-Backbone interact. energy: 5.345 local terms energy: -279.777175 where: bonds (distance) C4'-P energy: -37.049 bonds (distance) P-C4' energy: -56.415 flat angles C4'-P-C4' energy: -63.378 flat angles P-C4'-P energy: -35.347 tors. eta vs tors. theta energy: -87.588 Dist. restrs. and SS energy: 19.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -934.465596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.465596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.251273 (E_RNA) where: Base-Base interactions energy: -695.676 where: short stacking energy: -274.137 Base-Backbone interact. energy: 3.704 local terms energy: -256.279559 where: bonds (distance) C4'-P energy: -42.965 bonds (distance) P-C4' energy: -48.340 flat angles C4'-P-C4' energy: -57.578 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -82.318 Dist. restrs. and SS energy: 13.786 (S_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: 41 Temperature: 1.250000 Total energy: -896.811463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.811463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.928171 (E_RNA) where: Base-Base interactions energy: -655.269 where: short stacking energy: -255.635 Base-Backbone interact. energy: -2.262 local terms energy: -258.397508 where: bonds (distance) C4'-P energy: -53.037 bonds (distance) P-C4' energy: -42.423 flat angles C4'-P-C4' energy: -48.810 flat angles P-C4'-P energy: -43.850 tors. eta vs tors. theta energy: -70.277 Dist. restrs. and SS energy: 19.117 (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: 41 Temperature: 1.300000 Total energy: -786.771969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.771969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.399192 (E_RNA) where: Base-Base interactions energy: -549.175 where: short stacking energy: -222.721 Base-Backbone interact. energy: -1.962 local terms energy: -252.262305 where: bonds (distance) C4'-P energy: -51.102 bonds (distance) P-C4' energy: -48.795 flat angles C4'-P-C4' energy: -52.235 flat angles P-C4'-P energy: -32.625 tors. eta vs tors. theta energy: -67.504 Dist. restrs. and SS energy: 16.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -720.338920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.338920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.687561 (E_RNA) where: Base-Base interactions energy: -545.006 where: short stacking energy: -202.855 Base-Backbone interact. energy: -2.487 local terms energy: -195.194691 where: bonds (distance) C4'-P energy: -35.354 bonds (distance) P-C4' energy: -49.351 flat angles C4'-P-C4' energy: -42.246 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -43.985 Dist. restrs. and SS energy: 22.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -1107.718799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.718799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.719110 (E_RNA) where: Base-Base interactions energy: -805.923 where: short stacking energy: -327.395 Base-Backbone interact. energy: -0.661 local terms energy: -319.134348 where: bonds (distance) C4'-P energy: -60.753 bonds (distance) P-C4' energy: -59.031 flat angles C4'-P-C4' energy: -63.844 flat angles P-C4'-P energy: -44.688 tors. eta vs tors. theta energy: -90.818 Dist. restrs. and SS energy: 18.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -1072.740420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.740420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.679306 (E_RNA) where: Base-Base interactions energy: -779.173 where: short stacking energy: -322.426 Base-Backbone interact. energy: -1.797 local terms energy: -304.709359 where: bonds (distance) C4'-P energy: -58.132 bonds (distance) P-C4' energy: -49.374 flat angles C4'-P-C4' energy: -63.710 flat angles P-C4'-P energy: -46.777 tors. eta vs tors. theta energy: -86.716 Dist. restrs. and SS energy: 12.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -1074.764416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.764416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.014134 (E_RNA) where: Base-Base interactions energy: -780.919 where: short stacking energy: -308.898 Base-Backbone interact. energy: -1.020 local terms energy: -309.075038 where: bonds (distance) C4'-P energy: -58.237 bonds (distance) P-C4' energy: -63.609 flat angles C4'-P-C4' energy: -64.297 flat angles P-C4'-P energy: -37.409 tors. eta vs tors. theta energy: -85.523 Dist. restrs. and SS energy: 16.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -1037.891644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.891644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.215003 (E_RNA) where: Base-Base interactions energy: -763.766 where: short stacking energy: -297.187 Base-Backbone interact. energy: -0.144 local terms energy: -290.305347 where: bonds (distance) C4'-P energy: -48.969 bonds (distance) P-C4' energy: -56.164 flat angles C4'-P-C4' energy: -63.118 flat angles P-C4'-P energy: -45.193 tors. eta vs tors. theta energy: -76.861 Dist. restrs. and SS energy: 16.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -1021.475837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.475837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.347012 (E_RNA) where: Base-Base interactions energy: -757.266 where: short stacking energy: -309.336 Base-Backbone interact. energy: 0.654 local terms energy: -284.734239 where: bonds (distance) C4'-P energy: -51.230 bonds (distance) P-C4' energy: -45.213 flat angles C4'-P-C4' energy: -59.527 flat angles P-C4'-P energy: -40.734 tors. eta vs tors. theta energy: -88.030 Dist. restrs. and SS energy: 19.871 (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: 7 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -958.425238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.425238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.319715 (E_RNA) where: Base-Base interactions energy: -711.542 where: short stacking energy: -300.738 Base-Backbone interact. energy: 5.947 local terms energy: -275.724742 where: bonds (distance) C4'-P energy: -47.900 bonds (distance) P-C4' energy: -48.557 flat angles C4'-P-C4' energy: -57.580 flat angles P-C4'-P energy: -38.893 tors. eta vs tors. theta energy: -82.794 Dist. restrs. and SS energy: 22.894 (S_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: 42 Temperature: 1.200000 Total energy: -937.852169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.852169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.724811 (E_RNA) where: Base-Base interactions energy: -706.131 where: short stacking energy: -276.767 Base-Backbone interact. energy: -1.747 local terms energy: -243.846078 where: bonds (distance) C4'-P energy: -41.550 bonds (distance) P-C4' energy: -31.576 flat angles C4'-P-C4' energy: -55.619 flat angles P-C4'-P energy: -33.233 tors. eta vs tors. theta energy: -81.868 Dist. restrs. and SS energy: 13.873 (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: 3 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -910.903782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.903782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.692031 (E_RNA) where: Base-Base interactions energy: -665.780 where: short stacking energy: -263.817 Base-Backbone interact. energy: 0.817 local terms energy: -261.729089 where: bonds (distance) C4'-P energy: -39.524 bonds (distance) P-C4' energy: -45.811 flat angles C4'-P-C4' energy: -58.946 flat angles P-C4'-P energy: -40.883 tors. eta vs tors. theta energy: -76.565 Dist. restrs. and SS energy: 15.788 (S_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: 42 Temperature: 1.300000 Total energy: -796.236234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.236234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.920783 (E_RNA) where: Base-Base interactions energy: -565.098 where: short stacking energy: -223.364 Base-Backbone interact. energy: -1.586 local terms energy: -250.237390 where: bonds (distance) C4'-P energy: -43.907 bonds (distance) P-C4' energy: -45.849 flat angles C4'-P-C4' energy: -62.831 flat angles P-C4'-P energy: -38.670 tors. eta vs tors. theta energy: -58.981 Dist. restrs. and SS energy: 20.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -712.430342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.430342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.676769 (E_RNA) where: Base-Base interactions energy: -521.543 where: short stacking energy: -199.952 Base-Backbone interact. energy: -1.806 local terms energy: -209.327565 where: bonds (distance) C4'-P energy: -41.729 bonds (distance) P-C4' energy: -45.505 flat angles C4'-P-C4' energy: -42.575 flat angles P-C4'-P energy: -33.873 tors. eta vs tors. theta energy: -45.646 Dist. restrs. and SS energy: 20.246 (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: 4 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -1109.796180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.796180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.963325 (E_RNA) where: Base-Base interactions energy: -806.359 where: short stacking energy: -326.969 Base-Backbone interact. energy: -2.524 local terms energy: -317.080669 where: bonds (distance) C4'-P energy: -55.248 bonds (distance) P-C4' energy: -58.246 flat angles C4'-P-C4' energy: -63.352 flat angles P-C4'-P energy: -48.035 tors. eta vs tors. theta energy: -92.199 Dist. restrs. and SS energy: 16.167 (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: 1 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -1082.144337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.144337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.658991 (E_RNA) where: Base-Base interactions energy: -784.331 where: short stacking energy: -309.790 Base-Backbone interact. energy: 2.744 local terms energy: -315.072392 where: bonds (distance) C4'-P energy: -50.919 bonds (distance) P-C4' energy: -60.634 flat angles C4'-P-C4' energy: -65.972 flat angles P-C4'-P energy: -51.698 tors. eta vs tors. theta energy: -85.850 Dist. restrs. and SS energy: 14.515 (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: 10 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -1053.212595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.212595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.372396 (E_RNA) where: Base-Base interactions energy: -766.502 where: short stacking energy: -315.296 Base-Backbone interact. energy: -0.438 local terms energy: -297.431794 where: bonds (distance) C4'-P energy: -53.551 bonds (distance) P-C4' energy: -55.622 flat angles C4'-P-C4' energy: -54.717 flat angles P-C4'-P energy: -47.059 tors. eta vs tors. theta energy: -86.483 Dist. restrs. and SS energy: 11.160 (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: 5 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -1020.437572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.437572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.439084 (E_RNA) where: Base-Base interactions energy: -740.397 where: short stacking energy: -314.045 Base-Backbone interact. energy: 2.364 local terms energy: -298.406120 where: bonds (distance) C4'-P energy: -58.525 bonds (distance) P-C4' energy: -52.628 flat angles C4'-P-C4' energy: -60.197 flat angles P-C4'-P energy: -37.577 tors. eta vs tors. theta energy: -89.479 Dist. restrs. and SS energy: 16.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -1012.616712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.616712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.114688 (E_RNA) where: Base-Base interactions energy: -755.426 where: short stacking energy: -311.431 Base-Backbone interact. energy: 3.317 local terms energy: -280.006215 where: bonds (distance) C4'-P energy: -40.131 bonds (distance) P-C4' energy: -49.450 flat angles C4'-P-C4' energy: -64.920 flat angles P-C4'-P energy: -38.834 tors. eta vs tors. theta energy: -86.671 Dist. restrs. and SS energy: 19.498 (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: 7 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -968.954468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.954468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.749936 (E_RNA) where: Base-Base interactions energy: -711.972 where: short stacking energy: -287.733 Base-Backbone interact. energy: 5.508 local terms energy: -279.286310 where: bonds (distance) C4'-P energy: -61.448 bonds (distance) P-C4' energy: -45.127 flat angles C4'-P-C4' energy: -44.512 flat angles P-C4'-P energy: -39.531 tors. eta vs tors. theta energy: -88.668 Dist. restrs. and SS energy: 16.795 (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: 43 Temperature: 1.200000 Total energy: -950.198650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.198650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.737569 (E_RNA) where: Base-Base interactions energy: -695.932 where: short stacking energy: -282.946 Base-Backbone interact. energy: -0.099 local terms energy: -268.706159 where: bonds (distance) C4'-P energy: -46.437 bonds (distance) P-C4' energy: -44.588 flat angles C4'-P-C4' energy: -62.503 flat angles P-C4'-P energy: -36.652 tors. eta vs tors. theta energy: -78.526 Dist. restrs. and SS energy: 14.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -910.702069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.702069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.064450 (E_RNA) where: Base-Base interactions energy: -680.405 where: short stacking energy: -272.221 Base-Backbone interact. energy: 0.524 local terms energy: -245.183400 where: bonds (distance) C4'-P energy: -35.693 bonds (distance) P-C4' energy: -46.336 flat angles C4'-P-C4' energy: -58.532 flat angles P-C4'-P energy: -26.980 tors. eta vs tors. theta energy: -77.642 Dist. restrs. and SS energy: 14.362 (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: 6 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -814.552326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.552326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.231065 (E_RNA) where: Base-Base interactions energy: -586.110 where: short stacking energy: -242.332 Base-Backbone interact. energy: -0.653 local terms energy: -239.467924 where: bonds (distance) C4'-P energy: -51.690 bonds (distance) P-C4' energy: -51.375 flat angles C4'-P-C4' energy: -41.642 flat angles P-C4'-P energy: -25.847 tors. eta vs tors. theta energy: -68.914 Dist. restrs. and SS energy: 11.679 (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: 8 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -698.336034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.336034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.695171 (E_RNA) where: Base-Base interactions energy: -487.136 where: short stacking energy: -197.698 Base-Backbone interact. energy: -1.282 local terms energy: -233.276974 where: bonds (distance) C4'-P energy: -50.982 bonds (distance) P-C4' energy: -50.761 flat angles C4'-P-C4' energy: -60.803 flat angles P-C4'-P energy: -23.732 tors. eta vs tors. theta energy: -46.999 Dist. restrs. and SS energy: 23.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -1108.268397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.268397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.229518 (E_RNA) where: Base-Base interactions energy: -809.510 where: short stacking energy: -324.301 Base-Backbone interact. energy: 0.504 local terms energy: -312.223015 where: bonds (distance) C4'-P energy: -53.725 bonds (distance) P-C4' energy: -53.590 flat angles C4'-P-C4' energy: -63.974 flat angles P-C4'-P energy: -47.632 tors. eta vs tors. theta energy: -93.302 Dist. restrs. and SS energy: 12.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -1093.166279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.166279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.787398 (E_RNA) where: Base-Base interactions energy: -788.461 where: short stacking energy: -313.438 Base-Backbone interact. energy: -0.753 local terms energy: -317.573038 where: bonds (distance) C4'-P energy: -66.658 bonds (distance) P-C4' energy: -61.387 flat angles C4'-P-C4' energy: -56.041 flat angles P-C4'-P energy: -48.285 tors. eta vs tors. theta energy: -85.203 Dist. restrs. and SS energy: 13.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -1062.795625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.795625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.161267 (E_RNA) where: Base-Base interactions energy: -765.688 where: short stacking energy: -317.605 Base-Backbone interact. energy: -0.447 local terms energy: -310.025876 where: bonds (distance) C4'-P energy: -48.722 bonds (distance) P-C4' energy: -59.543 flat angles C4'-P-C4' energy: -64.037 flat angles P-C4'-P energy: -39.200 tors. eta vs tors. theta energy: -98.523 Dist. restrs. and SS energy: 13.366 (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: 5 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -1022.693733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.693733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.355223 (E_RNA) where: Base-Base interactions energy: -743.268 where: short stacking energy: -302.144 Base-Backbone interact. energy: -1.265 local terms energy: -294.822009 where: bonds (distance) C4'-P energy: -47.853 bonds (distance) P-C4' energy: -52.950 flat angles C4'-P-C4' energy: -60.270 flat angles P-C4'-P energy: -48.237 tors. eta vs tors. theta energy: -85.512 Dist. restrs. and SS energy: 16.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -976.211320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.211320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.398472 (E_RNA) where: Base-Base interactions energy: -724.081 where: short stacking energy: -286.349 Base-Backbone interact. energy: 6.417 local terms energy: -280.735250 where: bonds (distance) C4'-P energy: -40.313 bonds (distance) P-C4' energy: -48.760 flat angles C4'-P-C4' energy: -65.696 flat angles P-C4'-P energy: -39.871 tors. eta vs tors. theta energy: -86.096 Dist. restrs. and SS energy: 22.187 (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: 44 Temperature: 1.150000 Total energy: -994.908590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.908590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.797423 (E_RNA) where: Base-Base interactions energy: -724.246 where: short stacking energy: -299.356 Base-Backbone interact. energy: 0.300 local terms energy: -290.851801 where: bonds (distance) C4'-P energy: -55.276 bonds (distance) P-C4' energy: -44.344 flat angles C4'-P-C4' energy: -65.882 flat angles P-C4'-P energy: -36.826 tors. eta vs tors. theta energy: -88.524 Dist. restrs. and SS energy: 19.889 (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: 9 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -965.732263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.732263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.206831 (E_RNA) where: Base-Base interactions energy: -721.871 where: short stacking energy: -282.030 Base-Backbone interact. energy: -2.300 local terms energy: -256.036519 where: bonds (distance) C4'-P energy: -48.224 bonds (distance) P-C4' energy: -42.881 flat angles C4'-P-C4' energy: -56.672 flat angles P-C4'-P energy: -32.146 tors. eta vs tors. theta energy: -76.114 Dist. restrs. and SS energy: 14.475 (S_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: 44 Temperature: 1.250000 Total energy: -932.061537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.061537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.268608 (E_RNA) where: Base-Base interactions energy: -683.269 where: short stacking energy: -280.657 Base-Backbone interact. energy: 0.831 local terms energy: -267.830720 where: bonds (distance) C4'-P energy: -41.489 bonds (distance) P-C4' energy: -46.365 flat angles C4'-P-C4' energy: -55.552 flat angles P-C4'-P energy: -41.937 tors. eta vs tors. theta energy: -82.487 Dist. restrs. and SS energy: 18.207 (S_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: 44 Temperature: 1.300000 Total energy: -803.674828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.674828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.949247 (E_RNA) where: Base-Base interactions energy: -575.564 where: short stacking energy: -237.795 Base-Backbone interact. energy: 2.402 local terms energy: -250.787269 where: bonds (distance) C4'-P energy: -51.100 bonds (distance) P-C4' energy: -45.592 flat angles C4'-P-C4' energy: -49.399 flat angles P-C4'-P energy: -35.554 tors. eta vs tors. theta energy: -69.143 Dist. restrs. and SS energy: 20.274 (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: 8 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -743.110197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.110197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.527188 (E_RNA) where: Base-Base interactions energy: -544.611 where: short stacking energy: -209.914 Base-Backbone interact. energy: -0.607 local terms energy: -213.309007 where: bonds (distance) C4'-P energy: -37.016 bonds (distance) P-C4' energy: -48.977 flat angles C4'-P-C4' energy: -43.418 flat angles P-C4'-P energy: -20.642 tors. eta vs tors. theta energy: -63.256 Dist. restrs. and SS energy: 15.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -1112.757926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.757926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.806898 (E_RNA) where: Base-Base interactions energy: -814.698 where: short stacking energy: -328.987 Base-Backbone interact. energy: -1.534 local terms energy: -311.574437 where: bonds (distance) C4'-P energy: -63.463 bonds (distance) P-C4' energy: -53.187 flat angles C4'-P-C4' energy: -70.238 flat angles P-C4'-P energy: -38.186 tors. eta vs tors. theta energy: -86.499 Dist. restrs. and SS energy: 15.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -1085.608277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.608277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.584641 (E_RNA) where: Base-Base interactions energy: -798.358 where: short stacking energy: -323.978 Base-Backbone interact. energy: -0.830 local terms energy: -302.396632 where: bonds (distance) C4'-P energy: -54.065 bonds (distance) P-C4' energy: -50.191 flat angles C4'-P-C4' energy: -60.189 flat angles P-C4'-P energy: -47.461 tors. eta vs tors. theta energy: -90.491 Dist. restrs. and SS energy: 15.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -1060.645637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.645637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.499942 (E_RNA) where: Base-Base interactions energy: -756.193 where: short stacking energy: -309.812 Base-Backbone interact. energy: -1.044 local terms energy: -318.262662 where: bonds (distance) C4'-P energy: -57.757 bonds (distance) P-C4' energy: -59.213 flat angles C4'-P-C4' energy: -61.720 flat angles P-C4'-P energy: -43.748 tors. eta vs tors. theta energy: -95.826 Dist. restrs. and SS energy: 14.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -1022.535663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.535663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.158620 (E_RNA) where: Base-Base interactions energy: -749.054 where: short stacking energy: -310.436 Base-Backbone interact. energy: -0.788 local terms energy: -289.316510 where: bonds (distance) C4'-P energy: -46.091 bonds (distance) P-C4' energy: -50.379 flat angles C4'-P-C4' energy: -61.950 flat angles P-C4'-P energy: -43.795 tors. eta vs tors. theta energy: -87.101 Dist. restrs. and SS energy: 16.623 (S_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: 45 Temperature: 1.100000 Total energy: -979.858849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.858849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.580859 (E_RNA) where: Base-Base interactions energy: -726.471 where: short stacking energy: -300.089 Base-Backbone interact. energy: 7.038 local terms energy: -282.147516 where: bonds (distance) C4'-P energy: -46.588 bonds (distance) P-C4' energy: -54.477 flat angles C4'-P-C4' energy: -61.139 flat angles P-C4'-P energy: -44.022 tors. eta vs tors. theta energy: -75.922 Dist. restrs. and SS energy: 21.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -984.999453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.999453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.757565 (E_RNA) where: Base-Base interactions energy: -719.421 where: short stacking energy: -285.316 Base-Backbone interact. energy: 4.955 local terms energy: -289.291809 where: bonds (distance) C4'-P energy: -49.691 bonds (distance) P-C4' energy: -54.368 flat angles C4'-P-C4' energy: -64.732 flat angles P-C4'-P energy: -32.065 tors. eta vs tors. theta energy: -88.436 Dist. restrs. and SS energy: 18.758 (S_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: 45 Temperature: 1.200000 Total energy: -952.216500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.216500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.099827 (E_RNA) where: Base-Base interactions energy: -703.864 where: short stacking energy: -276.787 Base-Backbone interact. energy: 0.162 local terms energy: -263.397901 where: bonds (distance) C4'-P energy: -50.977 bonds (distance) P-C4' energy: -60.729 flat angles C4'-P-C4' energy: -49.815 flat angles P-C4'-P energy: -31.778 tors. eta vs tors. theta energy: -70.099 Dist. restrs. and SS energy: 14.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -918.520643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.520643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.757685 (E_RNA) where: Base-Base interactions energy: -696.100 where: short stacking energy: -280.887 Base-Backbone interact. energy: -0.120 local terms energy: -239.537046 where: bonds (distance) C4'-P energy: -44.481 bonds (distance) P-C4' energy: -29.749 flat angles C4'-P-C4' energy: -50.287 flat angles P-C4'-P energy: -36.345 tors. eta vs tors. theta energy: -78.676 Dist. restrs. and SS energy: 17.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -789.472019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.472019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.379365 (E_RNA) where: Base-Base interactions energy: -564.164 where: short stacking energy: -222.257 Base-Backbone interact. energy: -0.730 local terms energy: -241.485381 where: bonds (distance) C4'-P energy: -58.323 bonds (distance) P-C4' energy: -43.891 flat angles C4'-P-C4' energy: -47.633 flat angles P-C4'-P energy: -32.289 tors. eta vs tors. theta energy: -59.349 Dist. restrs. and SS energy: 16.907 (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: 8 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -747.182374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.182374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.236212 (E_RNA) where: Base-Base interactions energy: -519.268 where: short stacking energy: -212.404 Base-Backbone interact. energy: -1.732 local terms energy: -238.235860 where: bonds (distance) C4'-P energy: -49.219 bonds (distance) P-C4' energy: -56.944 flat angles C4'-P-C4' energy: -47.206 flat angles P-C4'-P energy: -22.745 tors. eta vs tors. theta energy: -62.121 Dist. restrs. and SS energy: 12.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -1112.876571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.876571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.546138 (E_RNA) where: Base-Base interactions energy: -797.295 where: short stacking energy: -327.027 Base-Backbone interact. energy: -1.466 local terms energy: -328.784845 where: bonds (distance) C4'-P energy: -53.588 bonds (distance) P-C4' energy: -58.775 flat angles C4'-P-C4' energy: -71.945 flat angles P-C4'-P energy: -51.712 tors. eta vs tors. theta energy: -92.765 Dist. restrs. and SS energy: 14.670 (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: 46 Temperature: 0.950000 Total energy: -1080.807427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.807427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.852433 (E_RNA) where: Base-Base interactions energy: -789.555 where: short stacking energy: -315.623 Base-Backbone interact. energy: -1.163 local terms energy: -305.134530 where: bonds (distance) C4'-P energy: -54.121 bonds (distance) P-C4' energy: -55.826 flat angles C4'-P-C4' energy: -65.024 flat angles P-C4'-P energy: -44.327 tors. eta vs tors. theta energy: -85.836 Dist. restrs. and SS energy: 15.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -1056.706694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.706694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.976966 (E_RNA) where: Base-Base interactions energy: -777.359 where: short stacking energy: -324.147 Base-Backbone interact. energy: 0.851 local terms energy: -295.468597 where: bonds (distance) C4'-P energy: -47.803 bonds (distance) P-C4' energy: -58.669 flat angles C4'-P-C4' energy: -58.002 flat angles P-C4'-P energy: -43.178 tors. eta vs tors. theta energy: -87.817 Dist. restrs. and SS energy: 15.270 (S_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: 46 Temperature: 1.050000 Total energy: -1059.373105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.373105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.389734 (E_RNA) where: Base-Base interactions energy: -764.335 where: short stacking energy: -309.812 Base-Backbone interact. energy: 0.798 local terms energy: -308.853003 where: bonds (distance) C4'-P energy: -53.705 bonds (distance) P-C4' energy: -51.514 flat angles C4'-P-C4' energy: -66.649 flat angles P-C4'-P energy: -45.773 tors. eta vs tors. theta energy: -91.212 Dist. restrs. and SS energy: 13.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -966.233267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.233267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.570528 (E_RNA) where: Base-Base interactions energy: -693.120 where: short stacking energy: -281.198 Base-Backbone interact. energy: 5.629 local terms energy: -298.079764 where: bonds (distance) C4'-P energy: -41.410 bonds (distance) P-C4' energy: -63.975 flat angles C4'-P-C4' energy: -64.627 flat angles P-C4'-P energy: -44.349 tors. eta vs tors. theta energy: -83.719 Dist. restrs. and SS energy: 19.337 (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: 2 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -982.371567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.371567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.192889 (E_RNA) where: Base-Base interactions energy: -705.705 where: short stacking energy: -284.335 Base-Backbone interact. energy: -1.425 local terms energy: -295.063231 where: bonds (distance) C4'-P energy: -47.302 bonds (distance) P-C4' energy: -55.019 flat angles C4'-P-C4' energy: -63.990 flat angles P-C4'-P energy: -45.048 tors. eta vs tors. theta energy: -83.704 Dist. restrs. and SS energy: 19.821 (S_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: 46 Temperature: 1.200000 Total energy: -952.463972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.463972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.388223 (E_RNA) where: Base-Base interactions energy: -717.099 where: short stacking energy: -286.648 Base-Backbone interact. energy: 7.171 local terms energy: -261.460782 where: bonds (distance) C4'-P energy: -62.383 bonds (distance) P-C4' energy: -38.114 flat angles C4'-P-C4' energy: -51.941 flat angles P-C4'-P energy: -30.701 tors. eta vs tors. theta energy: -78.323 Dist. restrs. and SS energy: 18.924 (S_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: 46 Temperature: 1.250000 Total energy: -923.388315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.388315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.574756 (E_RNA) where: Base-Base interactions energy: -679.961 where: short stacking energy: -271.735 Base-Backbone interact. energy: -1.682 local terms energy: -253.931403 where: bonds (distance) C4'-P energy: -41.926 bonds (distance) P-C4' energy: -45.861 flat angles C4'-P-C4' energy: -46.472 flat angles P-C4'-P energy: -42.706 tors. eta vs tors. theta energy: -76.966 Dist. restrs. and SS energy: 12.186 (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: 6 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -793.890867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.890867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.101791 (E_RNA) where: Base-Base interactions energy: -568.165 where: short stacking energy: -216.373 Base-Backbone interact. energy: 0.579 local terms energy: -242.515699 where: bonds (distance) C4'-P energy: -45.993 bonds (distance) P-C4' energy: -43.732 flat angles C4'-P-C4' energy: -61.240 flat angles P-C4'-P energy: -28.782 tors. eta vs tors. theta energy: -62.769 Dist. restrs. and SS energy: 16.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -731.835518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.835518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.830202 (E_RNA) where: Base-Base interactions energy: -524.914 where: short stacking energy: -216.450 Base-Backbone interact. energy: 1.057 local terms energy: -224.973202 where: bonds (distance) C4'-P energy: -43.427 bonds (distance) P-C4' energy: -40.735 flat angles C4'-P-C4' energy: -50.749 flat angles P-C4'-P energy: -33.887 tors. eta vs tors. theta energy: -56.175 Dist. restrs. and SS energy: 16.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -1093.565273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.565273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.529177 (E_RNA) where: Base-Base interactions energy: -792.298 where: short stacking energy: -325.011 Base-Backbone interact. energy: -0.695 local terms energy: -313.536306 where: bonds (distance) C4'-P energy: -54.852 bonds (distance) P-C4' energy: -52.372 flat angles C4'-P-C4' energy: -66.007 flat angles P-C4'-P energy: -43.275 tors. eta vs tors. theta energy: -97.031 Dist. restrs. and SS energy: 12.964 (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: 1 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -1077.651293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.651293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.830203 (E_RNA) where: Base-Base interactions energy: -776.223 where: short stacking energy: -301.851 Base-Backbone interact. energy: -0.632 local terms energy: -317.975671 where: bonds (distance) C4'-P energy: -65.631 bonds (distance) P-C4' energy: -53.216 flat angles C4'-P-C4' energy: -62.586 flat angles P-C4'-P energy: -48.246 tors. eta vs tors. theta energy: -88.297 Dist. restrs. and SS energy: 17.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -1036.513009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.513009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.743500 (E_RNA) where: Base-Base interactions energy: -753.070 where: short stacking energy: -304.817 Base-Backbone interact. energy: -0.074 local terms energy: -299.599262 where: bonds (distance) C4'-P energy: -58.339 bonds (distance) P-C4' energy: -50.316 flat angles C4'-P-C4' energy: -61.223 flat angles P-C4'-P energy: -46.784 tors. eta vs tors. theta energy: -82.936 Dist. restrs. and SS energy: 16.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -1049.287291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.287291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.324169 (E_RNA) where: Base-Base interactions energy: -757.549 where: short stacking energy: -329.695 Base-Backbone interact. energy: -1.739 local terms energy: -304.036672 where: bonds (distance) C4'-P energy: -54.824 bonds (distance) P-C4' energy: -53.120 flat angles C4'-P-C4' energy: -59.194 flat angles P-C4'-P energy: -45.403 tors. eta vs tors. theta energy: -91.495 Dist. restrs. and SS energy: 14.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -975.901394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.901394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.724971 (E_RNA) where: Base-Base interactions energy: -719.463 where: short stacking energy: -291.896 Base-Backbone interact. energy: 4.495 local terms energy: -279.756501 where: bonds (distance) C4'-P energy: -44.935 bonds (distance) P-C4' energy: -48.065 flat angles C4'-P-C4' energy: -60.449 flat angles P-C4'-P energy: -40.082 tors. eta vs tors. theta energy: -86.227 Dist. restrs. and SS energy: 18.824 (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: 2 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -983.218412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.218412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.222347 (E_RNA) where: Base-Base interactions energy: -722.684 where: short stacking energy: -287.519 Base-Backbone interact. energy: -2.288 local terms energy: -274.250186 where: bonds (distance) C4'-P energy: -50.792 bonds (distance) P-C4' energy: -42.564 flat angles C4'-P-C4' energy: -60.772 flat angles P-C4'-P energy: -35.179 tors. eta vs tors. theta energy: -84.943 Dist. restrs. and SS energy: 16.004 (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: 47 Temperature: 1.200000 Total energy: -943.089919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.089919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.471641 (E_RNA) where: Base-Base interactions energy: -699.321 where: short stacking energy: -281.230 Base-Backbone interact. energy: 4.212 local terms energy: -264.362696 where: bonds (distance) C4'-P energy: -56.606 bonds (distance) P-C4' energy: -43.158 flat angles C4'-P-C4' energy: -51.818 flat angles P-C4'-P energy: -36.144 tors. eta vs tors. theta energy: -76.637 Dist. restrs. and SS energy: 16.382 (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: 3 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -925.666881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.666881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.499541 (E_RNA) where: Base-Base interactions energy: -695.611 where: short stacking energy: -280.411 Base-Backbone interact. energy: 2.675 local terms energy: -247.563670 where: bonds (distance) C4'-P energy: -51.920 bonds (distance) P-C4' energy: -40.384 flat angles C4'-P-C4' energy: -52.294 flat angles P-C4'-P energy: -30.310 tors. eta vs tors. theta energy: -72.656 Dist. restrs. and SS energy: 14.833 (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: 6 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -797.200268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.200268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.381700 (E_RNA) where: Base-Base interactions energy: -567.413 where: short stacking energy: -220.079 Base-Backbone interact. energy: -0.789 local terms energy: -242.180291 where: bonds (distance) C4'-P energy: -51.484 bonds (distance) P-C4' energy: -48.968 flat angles C4'-P-C4' energy: -49.344 flat angles P-C4'-P energy: -31.642 tors. eta vs tors. theta energy: -60.741 Dist. restrs. and SS energy: 13.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -710.005726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.005726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.559902 (E_RNA) where: Base-Base interactions energy: -527.090 where: short stacking energy: -201.138 Base-Backbone interact. energy: 1.226 local terms energy: -207.696282 where: bonds (distance) C4'-P energy: -45.594 bonds (distance) P-C4' energy: -45.463 flat angles C4'-P-C4' energy: -45.069 flat angles P-C4'-P energy: -28.324 tors. eta vs tors. theta energy: -43.247 Dist. restrs. and SS energy: 23.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -1092.027011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.027011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.222704 (E_RNA) where: Base-Base interactions energy: -803.348 where: short stacking energy: -324.321 Base-Backbone interact. energy: 0.219 local terms energy: -303.093666 where: bonds (distance) C4'-P energy: -50.752 bonds (distance) P-C4' energy: -58.628 flat angles C4'-P-C4' energy: -62.595 flat angles P-C4'-P energy: -35.956 tors. eta vs tors. theta energy: -95.163 Dist. restrs. and SS energy: 14.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -1098.496629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.496629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.363770 (E_RNA) where: Base-Base interactions energy: -801.895 where: short stacking energy: -314.731 Base-Backbone interact. energy: 2.029 local terms energy: -313.498325 where: bonds (distance) C4'-P energy: -53.345 bonds (distance) P-C4' energy: -60.693 flat angles C4'-P-C4' energy: -67.000 flat angles P-C4'-P energy: -43.278 tors. eta vs tors. theta energy: -89.183 Dist. restrs. and SS energy: 14.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -1054.371291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.371291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.811491 (E_RNA) where: Base-Base interactions energy: -763.410 where: short stacking energy: -303.288 Base-Backbone interact. energy: 0.949 local terms energy: -302.350805 where: bonds (distance) C4'-P energy: -49.050 bonds (distance) P-C4' energy: -52.426 flat angles C4'-P-C4' energy: -63.455 flat angles P-C4'-P energy: -45.594 tors. eta vs tors. theta energy: -91.826 Dist. restrs. and SS energy: 10.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -1022.340525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.340525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.416500 (E_RNA) where: Base-Base interactions energy: -745.190 where: short stacking energy: -296.974 Base-Backbone interact. energy: -1.961 local terms energy: -287.266117 where: bonds (distance) C4'-P energy: -51.093 bonds (distance) P-C4' energy: -53.714 flat angles C4'-P-C4' energy: -62.479 flat angles P-C4'-P energy: -36.066 tors. eta vs tors. theta energy: -83.914 Dist. restrs. and SS energy: 12.076 (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: 2 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -999.781398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.781398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.599971 (E_RNA) where: Base-Base interactions energy: -742.488 where: short stacking energy: -311.161 Base-Backbone interact. energy: 6.183 local terms energy: -284.294493 where: bonds (distance) C4'-P energy: -45.851 bonds (distance) P-C4' energy: -44.854 flat angles C4'-P-C4' energy: -61.492 flat angles P-C4'-P energy: -42.020 tors. eta vs tors. theta energy: -90.078 Dist. restrs. and SS energy: 20.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -943.611285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.611285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.315351 (E_RNA) where: Base-Base interactions energy: -697.575 where: short stacking energy: -276.200 Base-Backbone interact. energy: 4.855 local terms energy: -275.595057 where: bonds (distance) C4'-P energy: -49.154 bonds (distance) P-C4' energy: -50.681 flat angles C4'-P-C4' energy: -60.862 flat angles P-C4'-P energy: -35.329 tors. eta vs tors. theta energy: -79.570 Dist. restrs. and SS energy: 24.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -948.412556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.412556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.547185 (E_RNA) where: Base-Base interactions energy: -701.834 where: short stacking energy: -265.693 Base-Backbone interact. energy: 3.425 local terms energy: -269.137715 where: bonds (distance) C4'-P energy: -49.302 bonds (distance) P-C4' energy: -47.841 flat angles C4'-P-C4' energy: -56.525 flat angles P-C4'-P energy: -35.493 tors. eta vs tors. theta energy: -79.976 Dist. restrs. and SS energy: 19.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -930.617049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.617049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.068384 (E_RNA) where: Base-Base interactions energy: -684.658 where: short stacking energy: -277.573 Base-Backbone interact. energy: 0.793 local terms energy: -261.202765 where: bonds (distance) C4'-P energy: -42.587 bonds (distance) P-C4' energy: -48.209 flat angles C4'-P-C4' energy: -51.463 flat angles P-C4'-P energy: -36.940 tors. eta vs tors. theta energy: -82.003 Dist. restrs. and SS energy: 14.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -817.509659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.509659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.209961 (E_RNA) where: Base-Base interactions energy: -608.466 where: short stacking energy: -233.990 Base-Backbone interact. energy: 3.407 local terms energy: -224.150877 where: bonds (distance) C4'-P energy: -50.893 bonds (distance) P-C4' energy: -30.945 flat angles C4'-P-C4' energy: -48.939 flat angles P-C4'-P energy: -29.122 tors. eta vs tors. theta energy: -64.251 Dist. restrs. and SS energy: 11.700 (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: 8 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -691.308815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.308815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.584327 (E_RNA) where: Base-Base interactions energy: -513.603 where: short stacking energy: -224.713 Base-Backbone interact. energy: 1.223 local terms energy: -200.204747 where: bonds (distance) C4'-P energy: -46.902 bonds (distance) P-C4' energy: -36.130 flat angles C4'-P-C4' energy: -48.109 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: -43.348 Dist. restrs. and SS energy: 21.276 (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: 4 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -1115.885281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.885281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.491470 (E_RNA) where: Base-Base interactions energy: -796.455 where: short stacking energy: -329.424 Base-Backbone interact. energy: -1.301 local terms energy: -329.736018 where: bonds (distance) C4'-P energy: -58.280 bonds (distance) P-C4' energy: -65.957 flat angles C4'-P-C4' energy: -63.513 flat angles P-C4'-P energy: -48.138 tors. eta vs tors. theta energy: -93.848 Dist. restrs. and SS energy: 11.606 (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: 1 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -1089.897074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.897074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.220983 (E_RNA) where: Base-Base interactions energy: -785.808 where: short stacking energy: -311.058 Base-Backbone interact. energy: -0.208 local terms energy: -318.205315 where: bonds (distance) C4'-P energy: -59.934 bonds (distance) P-C4' energy: -53.382 flat angles C4'-P-C4' energy: -65.879 flat angles P-C4'-P energy: -41.311 tors. eta vs tors. theta energy: -97.699 Dist. restrs. and SS energy: 14.324 (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: 10 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -1050.222434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.222434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.466158 (E_RNA) where: Base-Base interactions energy: -748.040 where: short stacking energy: -307.135 Base-Backbone interact. energy: -0.708 local terms energy: -313.718440 where: bonds (distance) C4'-P energy: -52.777 bonds (distance) P-C4' energy: -55.510 flat angles C4'-P-C4' energy: -63.879 flat angles P-C4'-P energy: -50.062 tors. eta vs tors. theta energy: -91.491 Dist. restrs. and SS energy: 12.244 (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: 5 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -1020.272019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.272019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.371288 (E_RNA) where: Base-Base interactions energy: -742.425 where: short stacking energy: -290.499 Base-Backbone interact. energy: -0.505 local terms energy: -292.441623 where: bonds (distance) C4'-P energy: -50.011 bonds (distance) P-C4' energy: -62.300 flat angles C4'-P-C4' energy: -60.897 flat angles P-C4'-P energy: -40.875 tors. eta vs tors. theta energy: -78.358 Dist. restrs. and SS energy: 15.099 (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: 2 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -996.727404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.727404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.433520 (E_RNA) where: Base-Base interactions energy: -738.415 where: short stacking energy: -285.220 Base-Backbone interact. energy: 1.930 local terms energy: -281.948158 where: bonds (distance) C4'-P energy: -54.174 bonds (distance) P-C4' energy: -45.501 flat angles C4'-P-C4' energy: -59.653 flat angles P-C4'-P energy: -40.093 tors. eta vs tors. theta energy: -82.528 Dist. restrs. and SS energy: 21.706 (S_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: 49 Temperature: 1.150000 Total energy: -968.064054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.064054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.052166 (E_RNA) where: Base-Base interactions energy: -716.668 where: short stacking energy: -286.977 Base-Backbone interact. energy: 5.946 local terms energy: -272.330899 where: bonds (distance) C4'-P energy: -44.800 bonds (distance) P-C4' energy: -47.213 flat angles C4'-P-C4' energy: -64.969 flat angles P-C4'-P energy: -36.548 tors. eta vs tors. theta energy: -78.801 Dist. restrs. and SS energy: 14.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -909.740258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.740258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.991096 (E_RNA) where: Base-Base interactions energy: -671.474 where: short stacking energy: -265.164 Base-Backbone interact. energy: 5.812 local terms energy: -267.329555 where: bonds (distance) C4'-P energy: -52.717 bonds (distance) P-C4' energy: -43.311 flat angles C4'-P-C4' energy: -63.145 flat angles P-C4'-P energy: -32.517 tors. eta vs tors. theta energy: -75.640 Dist. restrs. and SS energy: 23.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -925.603856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.603856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.079668 (E_RNA) where: Base-Base interactions energy: -698.573 where: short stacking energy: -274.852 Base-Backbone interact. energy: -0.794 local terms energy: -242.713075 where: bonds (distance) C4'-P energy: -50.211 bonds (distance) P-C4' energy: -45.470 flat angles C4'-P-C4' energy: -50.002 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -74.138 Dist. restrs. and SS energy: 16.476 (S_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: 49 Temperature: 1.300000 Total energy: -821.681093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.681093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.188863 (E_RNA) where: Base-Base interactions energy: -603.572 where: short stacking energy: -233.629 Base-Backbone interact. energy: 1.728 local terms energy: -232.344171 where: bonds (distance) C4'-P energy: -41.047 bonds (distance) P-C4' energy: -56.241 flat angles C4'-P-C4' energy: -50.766 flat angles P-C4'-P energy: -24.895 tors. eta vs tors. theta energy: -59.395 Dist. restrs. and SS energy: 12.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -676.965099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.965099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.375987 (E_RNA) where: Base-Base interactions energy: -474.401 where: short stacking energy: -179.151 Base-Backbone interact. energy: -1.550 local terms energy: -216.424794 where: bonds (distance) C4'-P energy: -40.841 bonds (distance) P-C4' energy: -54.801 flat angles C4'-P-C4' energy: -50.177 flat angles P-C4'-P energy: -26.969 tors. eta vs tors. theta energy: -43.637 Dist. restrs. and SS energy: 15.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -1093.452618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.452618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.859208 (E_RNA) where: Base-Base interactions energy: -800.782 where: short stacking energy: -325.342 Base-Backbone interact. energy: 0.403 local terms energy: -308.480813 where: bonds (distance) C4'-P energy: -48.915 bonds (distance) P-C4' energy: -58.584 flat angles C4'-P-C4' energy: -69.494 flat angles P-C4'-P energy: -41.078 tors. eta vs tors. theta energy: -90.410 Dist. restrs. and SS energy: 15.407 (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: 50 Temperature: 0.950000 Total energy: -1081.884646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.884646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.586251 (E_RNA) where: Base-Base interactions energy: -787.026 where: short stacking energy: -315.127 Base-Backbone interact. energy: -2.273 local terms energy: -308.287393 where: bonds (distance) C4'-P energy: -47.746 bonds (distance) P-C4' energy: -56.206 flat angles C4'-P-C4' energy: -65.851 flat angles P-C4'-P energy: -44.802 tors. eta vs tors. theta energy: -93.683 Dist. restrs. and SS energy: 15.702 (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: 10 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -1076.312390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.312390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.350676 (E_RNA) where: Base-Base interactions energy: -780.771 where: short stacking energy: -319.788 Base-Backbone interact. energy: -1.484 local terms energy: -306.096424 where: bonds (distance) C4'-P energy: -51.285 bonds (distance) P-C4' energy: -48.559 flat angles C4'-P-C4' energy: -69.222 flat angles P-C4'-P energy: -44.468 tors. eta vs tors. theta energy: -92.562 Dist. restrs. and SS energy: 12.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -1010.631164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.631164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.231465 (E_RNA) where: Base-Base interactions energy: -718.773 where: short stacking energy: -298.310 Base-Backbone interact. energy: -1.163 local terms energy: -307.295396 where: bonds (distance) C4'-P energy: -50.437 bonds (distance) P-C4' energy: -65.263 flat angles C4'-P-C4' energy: -66.514 flat angles P-C4'-P energy: -35.555 tors. eta vs tors. theta energy: -89.526 Dist. restrs. and SS energy: 16.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -978.324299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.324299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.267805 (E_RNA) where: Base-Base interactions energy: -702.153 where: short stacking energy: -277.989 Base-Backbone interact. energy: -0.492 local terms energy: -292.622746 where: bonds (distance) C4'-P energy: -54.675 bonds (distance) P-C4' energy: -54.029 flat angles C4'-P-C4' energy: -59.735 flat angles P-C4'-P energy: -45.924 tors. eta vs tors. theta energy: -78.259 Dist. restrs. and SS energy: 16.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -1008.657504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.657504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.981790 (E_RNA) where: Base-Base interactions energy: -734.250 where: short stacking energy: -293.254 Base-Backbone interact. energy: 2.906 local terms energy: -296.638596 where: bonds (distance) C4'-P energy: -53.604 bonds (distance) P-C4' energy: -52.734 flat angles C4'-P-C4' energy: -64.240 flat angles P-C4'-P energy: -40.069 tors. eta vs tors. theta energy: -85.992 Dist. restrs. and SS energy: 19.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -935.267630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.267630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.408949 (E_RNA) where: Base-Base interactions energy: -678.477 where: short stacking energy: -262.432 Base-Backbone interact. energy: -1.149 local terms energy: -272.783391 where: bonds (distance) C4'-P energy: -60.515 bonds (distance) P-C4' energy: -46.478 flat angles C4'-P-C4' energy: -60.836 flat angles P-C4'-P energy: -26.202 tors. eta vs tors. theta energy: -78.753 Dist. restrs. and SS energy: 17.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -918.858960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.858960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.566767 (E_RNA) where: Base-Base interactions energy: -678.261 where: short stacking energy: -267.029 Base-Backbone interact. energy: 6.935 local terms energy: -271.241566 where: bonds (distance) C4'-P energy: -42.918 bonds (distance) P-C4' energy: -54.786 flat angles C4'-P-C4' energy: -54.009 flat angles P-C4'-P energy: -37.838 tors. eta vs tors. theta energy: -81.691 Dist. restrs. and SS energy: 23.708 (S_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: 50 Temperature: 1.300000 Total energy: -794.557537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.557537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.638593 (E_RNA) where: Base-Base interactions energy: -594.227 where: short stacking energy: -227.595 Base-Backbone interact. energy: 2.845 local terms energy: -216.256373 where: bonds (distance) C4'-P energy: -37.845 bonds (distance) P-C4' energy: -47.954 flat angles C4'-P-C4' energy: -46.249 flat angles P-C4'-P energy: -28.251 tors. eta vs tors. theta energy: -55.958 Dist. restrs. and SS energy: 13.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -719.303612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.303612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.853737 (E_RNA) where: Base-Base interactions energy: -520.998 where: short stacking energy: -195.822 Base-Backbone interact. energy: -0.945 local terms energy: -213.910306 where: bonds (distance) C4'-P energy: -39.135 bonds (distance) P-C4' energy: -46.977 flat angles C4'-P-C4' energy: -48.626 flat angles P-C4'-P energy: -32.827 tors. eta vs tors. theta energy: -46.346 Dist. restrs. and SS energy: 16.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -1102.703421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.703421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.497358 (E_RNA) where: Base-Base interactions energy: -805.509 where: short stacking energy: -338.446 Base-Backbone interact. energy: 0.753 local terms energy: -314.741790 where: bonds (distance) C4'-P energy: -52.123 bonds (distance) P-C4' energy: -57.437 flat angles C4'-P-C4' energy: -66.503 flat angles P-C4'-P energy: -42.954 tors. eta vs tors. theta energy: -95.724 Dist. restrs. and SS energy: 16.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -1092.941956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.941956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.211879 (E_RNA) where: Base-Base interactions energy: -807.048 where: short stacking energy: -329.817 Base-Backbone interact. energy: 5.017 local terms energy: -306.180307 where: bonds (distance) C4'-P energy: -47.175 bonds (distance) P-C4' energy: -51.099 flat angles C4'-P-C4' energy: -68.175 flat angles P-C4'-P energy: -45.938 tors. eta vs tors. theta energy: -93.794 Dist. restrs. and SS energy: 15.270 (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: 10 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -1064.891756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.891756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.615153 (E_RNA) where: Base-Base interactions energy: -757.165 where: short stacking energy: -312.728 Base-Backbone interact. energy: -0.587 local terms energy: -322.862205 where: bonds (distance) C4'-P energy: -59.827 bonds (distance) P-C4' energy: -58.701 flat angles C4'-P-C4' energy: -69.395 flat angles P-C4'-P energy: -42.251 tors. eta vs tors. theta energy: -92.688 Dist. restrs. and SS energy: 15.723 (S_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: 51 Temperature: 1.050000 Total energy: -1029.367979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.367979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.789173 (E_RNA) where: Base-Base interactions energy: -762.989 where: short stacking energy: -312.761 Base-Backbone interact. energy: -1.477 local terms energy: -282.323681 where: bonds (distance) C4'-P energy: -44.528 bonds (distance) P-C4' energy: -54.879 flat angles C4'-P-C4' energy: -60.280 flat angles P-C4'-P energy: -39.060 tors. eta vs tors. theta energy: -83.576 Dist. restrs. and SS energy: 17.421 (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: 9 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -991.562582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.562582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.608588 (E_RNA) where: Base-Base interactions energy: -713.718 where: short stacking energy: -296.642 Base-Backbone interact. energy: 0.219 local terms energy: -294.110029 where: bonds (distance) C4'-P energy: -61.106 bonds (distance) P-C4' energy: -54.944 flat angles C4'-P-C4' energy: -58.962 flat angles P-C4'-P energy: -36.571 tors. eta vs tors. theta energy: -82.526 Dist. restrs. and SS energy: 16.046 (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: 2 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -991.155604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.155604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.497212 (E_RNA) where: Base-Base interactions energy: -724.609 where: short stacking energy: -284.923 Base-Backbone interact. energy: -0.835 local terms energy: -284.053777 where: bonds (distance) C4'-P energy: -47.836 bonds (distance) P-C4' energy: -55.553 flat angles C4'-P-C4' energy: -52.817 flat angles P-C4'-P energy: -38.082 tors. eta vs tors. theta energy: -89.765 Dist. restrs. and SS energy: 18.342 (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: 3 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -946.331222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.331222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.387015 (E_RNA) where: Base-Base interactions energy: -677.412 where: short stacking energy: -269.299 Base-Backbone interact. energy: -1.272 local terms energy: -282.702524 where: bonds (distance) C4'-P energy: -52.044 bonds (distance) P-C4' energy: -62.964 flat angles C4'-P-C4' energy: -60.461 flat angles P-C4'-P energy: -31.670 tors. eta vs tors. theta energy: -75.563 Dist. restrs. and SS energy: 15.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -890.991634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.991634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.864234 (E_RNA) where: Base-Base interactions energy: -667.764 where: short stacking energy: -266.165 Base-Backbone interact. energy: 0.664 local terms energy: -245.764180 where: bonds (distance) C4'-P energy: -43.429 bonds (distance) P-C4' energy: -37.956 flat angles C4'-P-C4' energy: -53.168 flat angles P-C4'-P energy: -28.283 tors. eta vs tors. theta energy: -82.929 Dist. restrs. and SS energy: 21.873 (S_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: 51 Temperature: 1.300000 Total energy: -831.488024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.488024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.220081 (E_RNA) where: Base-Base interactions energy: -596.558 where: short stacking energy: -244.943 Base-Backbone interact. energy: -1.429 local terms energy: -247.232579 where: bonds (distance) C4'-P energy: -41.642 bonds (distance) P-C4' energy: -44.867 flat angles C4'-P-C4' energy: -53.278 flat angles P-C4'-P energy: -37.922 tors. eta vs tors. theta energy: -69.524 Dist. restrs. and SS energy: 13.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -659.141588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.141588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.198286 (E_RNA) where: Base-Base interactions energy: -466.032 where: short stacking energy: -204.597 Base-Backbone interact. energy: -2.732 local terms energy: -217.434802 where: bonds (distance) C4'-P energy: -45.378 bonds (distance) P-C4' energy: -41.317 flat angles C4'-P-C4' energy: -46.516 flat angles P-C4'-P energy: -29.957 tors. eta vs tors. theta energy: -54.267 Dist. restrs. and SS energy: 27.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -1112.830068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.830068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.109285 (E_RNA) where: Base-Base interactions energy: -796.486 where: short stacking energy: -319.833 Base-Backbone interact. energy: -0.344 local terms energy: -331.279373 where: bonds (distance) C4'-P energy: -64.501 bonds (distance) P-C4' energy: -58.651 flat angles C4'-P-C4' energy: -65.831 flat angles P-C4'-P energy: -45.106 tors. eta vs tors. theta energy: -97.191 Dist. restrs. and SS energy: 15.279 (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: 4 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -1102.886424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.886424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.985951 (E_RNA) where: Base-Base interactions energy: -787.687 where: short stacking energy: -318.305 Base-Backbone interact. energy: -0.715 local terms energy: -330.583976 where: bonds (distance) C4'-P energy: -55.881 bonds (distance) P-C4' energy: -59.916 flat angles C4'-P-C4' energy: -72.839 flat angles P-C4'-P energy: -47.768 tors. eta vs tors. theta energy: -94.180 Dist. restrs. and SS energy: 16.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -1053.768607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.768607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.849082 (E_RNA) where: Base-Base interactions energy: -744.311 where: short stacking energy: -302.874 Base-Backbone interact. energy: -1.521 local terms energy: -324.017911 where: bonds (distance) C4'-P energy: -58.540 bonds (distance) P-C4' energy: -61.734 flat angles C4'-P-C4' energy: -68.974 flat angles P-C4'-P energy: -50.282 tors. eta vs tors. theta energy: -84.488 Dist. restrs. and SS energy: 16.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -1057.025980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.025980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.697698 (E_RNA) where: Base-Base interactions energy: -764.539 where: short stacking energy: -315.960 Base-Backbone interact. energy: -0.946 local terms energy: -309.213042 where: bonds (distance) C4'-P energy: -55.970 bonds (distance) P-C4' energy: -60.423 flat angles C4'-P-C4' energy: -63.560 flat angles P-C4'-P energy: -40.364 tors. eta vs tors. theta energy: -88.896 Dist. restrs. and SS energy: 17.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -970.749738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.749738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.662865 (E_RNA) where: Base-Base interactions energy: -724.520 where: short stacking energy: -294.871 Base-Backbone interact. energy: -0.189 local terms energy: -258.954073 where: bonds (distance) C4'-P energy: -41.338 bonds (distance) P-C4' energy: -50.764 flat angles C4'-P-C4' energy: -46.838 flat angles P-C4'-P energy: -39.038 tors. eta vs tors. theta energy: -80.977 Dist. restrs. and SS energy: 12.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -973.805520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.805520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.411008 (E_RNA) where: Base-Base interactions energy: -709.322 where: short stacking energy: -272.201 Base-Backbone interact. energy: -0.368 local terms energy: -281.720317 where: bonds (distance) C4'-P energy: -62.036 bonds (distance) P-C4' energy: -45.169 flat angles C4'-P-C4' energy: -50.111 flat angles P-C4'-P energy: -36.865 tors. eta vs tors. theta energy: -87.538 Dist. restrs. and SS energy: 17.605 (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: 3 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -931.416212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.416212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.519519 (E_RNA) where: Base-Base interactions energy: -670.379 where: short stacking energy: -257.629 Base-Backbone interact. energy: -0.384 local terms energy: -274.756206 where: bonds (distance) C4'-P energy: -55.289 bonds (distance) P-C4' energy: -48.324 flat angles C4'-P-C4' energy: -58.746 flat angles P-C4'-P energy: -46.400 tors. eta vs tors. theta energy: -65.997 Dist. restrs. and SS energy: 14.103 (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: 7 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -879.568933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.568933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.070807 (E_RNA) where: Base-Base interactions energy: -645.495 where: short stacking energy: -232.957 Base-Backbone interact. energy: 7.418 local terms energy: -263.993845 where: bonds (distance) C4'-P energy: -55.766 bonds (distance) P-C4' energy: -49.591 flat angles C4'-P-C4' energy: -49.674 flat angles P-C4'-P energy: -40.109 tors. eta vs tors. theta energy: -68.853 Dist. restrs. and SS energy: 22.502 (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: 6 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -790.486260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.486260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.167524 (E_RNA) where: Base-Base interactions energy: -587.000 where: short stacking energy: -234.594 Base-Backbone interact. energy: -0.730 local terms energy: -219.436794 where: bonds (distance) C4'-P energy: -33.706 bonds (distance) P-C4' energy: -41.103 flat angles C4'-P-C4' energy: -53.042 flat angles P-C4'-P energy: -31.556 tors. eta vs tors. theta energy: -60.030 Dist. restrs. and SS energy: 16.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -725.083877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.083877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.835004 (E_RNA) where: Base-Base interactions energy: -526.579 where: short stacking energy: -206.759 Base-Backbone interact. energy: -0.299 local terms energy: -217.956777 where: bonds (distance) C4'-P energy: -52.193 bonds (distance) P-C4' energy: -44.994 flat angles C4'-P-C4' energy: -43.388 flat angles P-C4'-P energy: -20.173 tors. eta vs tors. theta energy: -57.208 Dist. restrs. and SS energy: 19.751 (S_DIST_RNA) chem. 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: -1106.892136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.892136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.709602 (E_RNA) where: Base-Base interactions energy: -805.535 where: short stacking energy: -323.163 Base-Backbone interact. energy: 5.341 local terms energy: -321.515789 where: bonds (distance) C4'-P energy: -55.019 bonds (distance) P-C4' energy: -61.556 flat angles C4'-P-C4' energy: -63.713 flat angles P-C4'-P energy: -43.333 tors. eta vs tors. theta energy: -97.893 Dist. restrs. and SS energy: 14.817 (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: 4 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -1087.343923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.343923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.809965 (E_RNA) where: Base-Base interactions energy: -779.649 where: short stacking energy: -313.748 Base-Backbone interact. energy: -1.383 local terms energy: -319.778577 where: bonds (distance) C4'-P energy: -57.714 bonds (distance) P-C4' energy: -49.388 flat angles C4'-P-C4' energy: -71.970 flat angles P-C4'-P energy: -44.323 tors. eta vs tors. theta energy: -96.384 Dist. restrs. and SS energy: 13.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -1057.256600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.256600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.332582 (E_RNA) where: Base-Base interactions energy: -759.990 where: short stacking energy: -309.296 Base-Backbone interact. energy: -2.408 local terms energy: -310.935184 where: bonds (distance) C4'-P energy: -56.823 bonds (distance) P-C4' energy: -63.916 flat angles C4'-P-C4' energy: -64.360 flat angles P-C4'-P energy: -41.441 tors. eta vs tors. theta energy: -84.396 Dist. restrs. and SS energy: 16.076 (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: 10 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -1048.768659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.768659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.202360 (E_RNA) where: Base-Base interactions energy: -760.968 where: short stacking energy: -312.706 Base-Backbone interact. energy: -2.368 local terms energy: -300.866103 where: bonds (distance) C4'-P energy: -45.665 bonds (distance) P-C4' energy: -55.828 flat angles C4'-P-C4' energy: -60.330 flat angles P-C4'-P energy: -44.961 tors. eta vs tors. theta energy: -94.083 Dist. restrs. and SS energy: 15.434 (S_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: 53 Temperature: 1.100000 Total energy: -971.175088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.175088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.783170 (E_RNA) where: Base-Base interactions energy: -702.891 where: short stacking energy: -290.128 Base-Backbone interact. energy: -0.074 local terms energy: -285.818075 where: bonds (distance) C4'-P energy: -45.298 bonds (distance) P-C4' energy: -56.768 flat angles C4'-P-C4' energy: -58.572 flat angles P-C4'-P energy: -40.524 tors. eta vs tors. theta energy: -84.656 Dist. restrs. and SS energy: 17.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -985.756355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.756355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.023231 (E_RNA) where: Base-Base interactions energy: -730.129 where: short stacking energy: -291.046 Base-Backbone interact. energy: -0.164 local terms energy: -271.729989 where: bonds (distance) C4'-P energy: -42.628 bonds (distance) P-C4' energy: -49.679 flat angles C4'-P-C4' energy: -60.269 flat angles P-C4'-P energy: -38.646 tors. eta vs tors. theta energy: -80.508 Dist. restrs. and SS energy: 16.267 (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: 2 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -965.485332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.485332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.337416 (E_RNA) where: Base-Base interactions energy: -705.778 where: short stacking energy: -272.600 Base-Backbone interact. energy: -1.172 local terms energy: -279.387345 where: bonds (distance) C4'-P energy: -42.579 bonds (distance) P-C4' energy: -52.106 flat angles C4'-P-C4' energy: -60.295 flat angles P-C4'-P energy: -44.199 tors. eta vs tors. theta energy: -80.208 Dist. restrs. and SS energy: 20.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -890.810290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.810290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.732213 (E_RNA) where: Base-Base interactions energy: -659.457 where: short stacking energy: -244.729 Base-Backbone interact. energy: 4.520 local terms energy: -255.795755 where: bonds (distance) C4'-P energy: -46.792 bonds (distance) P-C4' energy: -53.956 flat angles C4'-P-C4' energy: -47.938 flat angles P-C4'-P energy: -36.149 tors. eta vs tors. theta energy: -70.960 Dist. restrs. and SS energy: 19.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -816.475900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.475900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.222212 (E_RNA) where: Base-Base interactions energy: -591.092 where: short stacking energy: -234.254 Base-Backbone interact. energy: 0.878 local terms energy: -246.007764 where: bonds (distance) C4'-P energy: -42.665 bonds (distance) P-C4' energy: -48.272 flat angles C4'-P-C4' energy: -60.316 flat angles P-C4'-P energy: -33.733 tors. eta vs tors. theta energy: -61.022 Dist. restrs. and SS energy: 19.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -719.201517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.201517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.263960 (E_RNA) where: Base-Base interactions energy: -519.965 where: short stacking energy: -204.557 Base-Backbone interact. energy: 2.312 local terms energy: -216.610803 where: bonds (distance) C4'-P energy: -34.512 bonds (distance) P-C4' energy: -50.643 flat angles C4'-P-C4' energy: -50.601 flat angles P-C4'-P energy: -30.656 tors. eta vs tors. theta energy: -50.199 Dist. restrs. and SS energy: 15.062 (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: 1 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -1114.941123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.941123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.205583 (E_RNA) where: Base-Base interactions energy: -827.529 where: short stacking energy: -340.861 Base-Backbone interact. energy: 7.338 local terms energy: -311.013989 where: bonds (distance) C4'-P energy: -53.359 bonds (distance) P-C4' energy: -56.183 flat angles C4'-P-C4' energy: -66.837 flat angles P-C4'-P energy: -43.833 tors. eta vs tors. theta energy: -90.802 Dist. restrs. and SS energy: 16.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -1089.359731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.359731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.470440 (E_RNA) where: Base-Base interactions energy: -796.999 where: short stacking energy: -323.952 Base-Backbone interact. energy: -0.905 local terms energy: -305.566446 where: bonds (distance) C4'-P energy: -56.134 bonds (distance) P-C4' energy: -53.392 flat angles C4'-P-C4' energy: -61.641 flat angles P-C4'-P energy: -47.032 tors. eta vs tors. theta energy: -87.369 Dist. restrs. and SS energy: 14.111 (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: 54 Temperature: 1.000000 Total energy: -1044.769201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.769201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.204221 (E_RNA) where: Base-Base interactions energy: -752.890 where: short stacking energy: -312.208 Base-Backbone interact. energy: 1.157 local terms energy: -305.471198 where: bonds (distance) C4'-P energy: -53.368 bonds (distance) P-C4' energy: -52.014 flat angles C4'-P-C4' energy: -61.601 flat angles P-C4'-P energy: -52.389 tors. eta vs tors. theta energy: -86.099 Dist. restrs. and SS energy: 12.435 (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: 10 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -1048.045023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.045023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.801361 (E_RNA) where: Base-Base interactions energy: -753.881 where: short stacking energy: -314.957 Base-Backbone interact. energy: -0.451 local terms energy: -308.469483 where: bonds (distance) C4'-P energy: -51.055 bonds (distance) P-C4' energy: -47.736 flat angles C4'-P-C4' energy: -65.327 flat angles P-C4'-P energy: -51.443 tors. eta vs tors. theta energy: -92.908 Dist. restrs. and SS energy: 14.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -982.249320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.249320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.423862 (E_RNA) where: Base-Base interactions energy: -721.426 where: short stacking energy: -292.788 Base-Backbone interact. energy: -1.192 local terms energy: -272.805468 where: bonds (distance) C4'-P energy: -46.368 bonds (distance) P-C4' energy: -54.007 flat angles C4'-P-C4' energy: -58.931 flat angles P-C4'-P energy: -34.574 tors. eta vs tors. theta energy: -78.927 Dist. restrs. and SS energy: 13.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -987.767342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.767342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.871945 (E_RNA) where: Base-Base interactions energy: -726.054 where: short stacking energy: -298.112 Base-Backbone interact. energy: -1.194 local terms energy: -271.624533 where: bonds (distance) C4'-P energy: -46.627 bonds (distance) P-C4' energy: -47.867 flat angles C4'-P-C4' energy: -59.000 flat angles P-C4'-P energy: -27.676 tors. eta vs tors. theta energy: -90.454 Dist. restrs. and SS energy: 11.105 (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: 2 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -978.031613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.031613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.250918 (E_RNA) where: Base-Base interactions energy: -717.802 where: short stacking energy: -291.087 Base-Backbone interact. energy: -0.744 local terms energy: -278.704712 where: bonds (distance) C4'-P energy: -47.283 bonds (distance) P-C4' energy: -50.450 flat angles C4'-P-C4' energy: -60.176 flat angles P-C4'-P energy: -42.908 tors. eta vs tors. theta energy: -77.888 Dist. restrs. and SS energy: 19.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -858.625869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.625869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.418633 (E_RNA) where: Base-Base interactions energy: -638.008 where: short stacking energy: -246.969 Base-Backbone interact. energy: 8.156 local terms energy: -245.566610 where: bonds (distance) C4'-P energy: -46.944 bonds (distance) P-C4' energy: -46.721 flat angles C4'-P-C4' energy: -51.013 flat angles P-C4'-P energy: -31.022 tors. eta vs tors. theta energy: -69.867 Dist. restrs. and SS energy: 16.793 (S_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: 54 Temperature: 1.300000 Total energy: -811.099049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.099049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.602365 (E_RNA) where: Base-Base interactions energy: -579.433 where: short stacking energy: -216.715 Base-Backbone interact. energy: 1.519 local terms energy: -245.689135 where: bonds (distance) C4'-P energy: -52.136 bonds (distance) P-C4' energy: -50.196 flat angles C4'-P-C4' energy: -60.012 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -60.732 Dist. restrs. and SS energy: 12.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -712.018565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.018565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.110049 (E_RNA) where: Base-Base interactions energy: -526.168 where: short stacking energy: -213.529 Base-Backbone interact. energy: 0.683 local terms energy: -206.625295 where: bonds (distance) C4'-P energy: -49.197 bonds (distance) P-C4' energy: -33.496 flat angles C4'-P-C4' energy: -50.790 flat angles P-C4'-P energy: -29.557 tors. eta vs tors. theta energy: -43.586 Dist. restrs. and SS energy: 20.091 (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: 1 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -1115.138955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.138955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.137416 (E_RNA) where: Base-Base interactions energy: -804.961 where: short stacking energy: -316.839 Base-Backbone interact. energy: 4.554 local terms energy: -330.730424 where: bonds (distance) C4'-P energy: -54.213 bonds (distance) P-C4' energy: -67.770 flat angles C4'-P-C4' energy: -69.166 flat angles P-C4'-P energy: -50.475 tors. eta vs tors. theta energy: -89.106 Dist. restrs. and SS energy: 15.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -1082.154727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.154727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.649728 (E_RNA) where: Base-Base interactions energy: -774.410 where: short stacking energy: -318.188 Base-Backbone interact. energy: -0.170 local terms energy: -321.069322 where: bonds (distance) C4'-P energy: -52.921 bonds (distance) P-C4' energy: -62.933 flat angles C4'-P-C4' energy: -72.100 flat angles P-C4'-P energy: -45.968 tors. eta vs tors. theta energy: -87.148 Dist. restrs. and SS energy: 13.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -1041.087869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.087869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.106487 (E_RNA) where: Base-Base interactions energy: -760.868 where: short stacking energy: -299.230 Base-Backbone interact. energy: 4.495 local terms energy: -298.733234 where: bonds (distance) C4'-P energy: -55.640 bonds (distance) P-C4' energy: -54.260 flat angles C4'-P-C4' energy: -63.780 flat angles P-C4'-P energy: -44.230 tors. eta vs tors. theta energy: -80.823 Dist. restrs. and SS energy: 14.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -1046.091804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.091804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.668549 (E_RNA) where: Base-Base interactions energy: -754.146 where: short stacking energy: -306.428 Base-Backbone interact. energy: -0.464 local terms energy: -306.058090 where: bonds (distance) C4'-P energy: -48.761 bonds (distance) P-C4' energy: -61.699 flat angles C4'-P-C4' energy: -62.532 flat angles P-C4'-P energy: -37.049 tors. eta vs tors. theta energy: -96.017 Dist. restrs. and SS energy: 14.577 (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: 55 Temperature: 1.100000 Total energy: -1005.680575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.680575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.241657 (E_RNA) where: Base-Base interactions energy: -728.611 where: short stacking energy: -294.409 Base-Backbone interact. energy: 1.013 local terms energy: -295.643064 where: bonds (distance) C4'-P energy: -57.075 bonds (distance) P-C4' energy: -59.182 flat angles C4'-P-C4' energy: -54.637 flat angles P-C4'-P energy: -38.213 tors. eta vs tors. theta energy: -86.537 Dist. restrs. and SS energy: 17.561 (S_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: 55 Temperature: 1.150000 Total energy: -996.997074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.997074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.985765 (E_RNA) where: Base-Base interactions energy: -745.170 where: short stacking energy: -298.043 Base-Backbone interact. energy: -0.569 local terms energy: -266.246596 where: bonds (distance) C4'-P energy: -51.844 bonds (distance) P-C4' energy: -41.247 flat angles C4'-P-C4' energy: -56.687 flat angles P-C4'-P energy: -29.759 tors. eta vs tors. theta energy: -86.710 Dist. restrs. and SS energy: 14.989 (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: 2 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -959.624313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.624313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.251920 (E_RNA) where: Base-Base interactions energy: -715.637 where: short stacking energy: -276.587 Base-Backbone interact. energy: 0.979 local terms energy: -264.594573 where: bonds (distance) C4'-P energy: -52.369 bonds (distance) P-C4' energy: -42.459 flat angles C4'-P-C4' energy: -60.619 flat angles P-C4'-P energy: -28.504 tors. eta vs tors. theta energy: -80.645 Dist. restrs. and SS energy: 19.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -885.187576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.187576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.303664 (E_RNA) where: Base-Base interactions energy: -658.724 where: short stacking energy: -257.267 Base-Backbone interact. energy: 4.014 local terms energy: -247.594530 where: bonds (distance) C4'-P energy: -43.651 bonds (distance) P-C4' energy: -31.639 flat angles C4'-P-C4' energy: -58.475 flat angles P-C4'-P energy: -40.175 tors. eta vs tors. theta energy: -73.654 Dist. restrs. and SS energy: 17.116 (S_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: 55 Temperature: 1.300000 Total energy: -832.459031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.459031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.759920 (E_RNA) where: Base-Base interactions energy: -614.168 where: short stacking energy: -244.179 Base-Backbone interact. energy: -0.839 local terms energy: -232.752571 where: bonds (distance) C4'-P energy: -44.279 bonds (distance) P-C4' energy: -56.924 flat angles C4'-P-C4' energy: -45.041 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: -68.436 Dist. restrs. and SS energy: 15.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -802.074087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.074087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.541466 (E_RNA) where: Base-Base interactions energy: -578.364 where: short stacking energy: -234.478 Base-Backbone interact. energy: -2.848 local terms energy: -237.329823 where: bonds (distance) C4'-P energy: -44.744 bonds (distance) P-C4' energy: -47.483 flat angles C4'-P-C4' energy: -53.441 flat angles P-C4'-P energy: -31.579 tors. eta vs tors. theta energy: -60.083 Dist. restrs. and SS energy: 16.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -1125.348640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.348640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.198540 (E_RNA) where: Base-Base interactions energy: -838.525 where: short stacking energy: -335.984 Base-Backbone interact. energy: 5.282 local terms energy: -307.955604 where: bonds (distance) C4'-P energy: -56.209 bonds (distance) P-C4' energy: -54.692 flat angles C4'-P-C4' energy: -66.641 flat angles P-C4'-P energy: -37.326 tors. eta vs tors. theta energy: -93.088 Dist. restrs. and SS energy: 15.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -1076.150952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.150952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.403489 (E_RNA) where: Base-Base interactions energy: -771.288 where: short stacking energy: -308.281 Base-Backbone interact. energy: -1.662 local terms energy: -316.453597 where: bonds (distance) C4'-P energy: -55.875 bonds (distance) P-C4' energy: -54.905 flat angles C4'-P-C4' energy: -71.395 flat angles P-C4'-P energy: -47.105 tors. eta vs tors. theta energy: -87.174 Dist. restrs. and SS energy: 13.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -1054.536881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.536881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.493602 (E_RNA) where: Base-Base interactions energy: -776.733 where: short stacking energy: -313.293 Base-Backbone interact. energy: -1.022 local terms energy: -292.737753 where: bonds (distance) C4'-P energy: -47.967 bonds (distance) P-C4' energy: -51.888 flat angles C4'-P-C4' energy: -65.081 flat angles P-C4'-P energy: -38.177 tors. eta vs tors. theta energy: -89.624 Dist. restrs. and SS energy: 15.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -1033.818812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.818812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.099951 (E_RNA) where: Base-Base interactions energy: -762.138 where: short stacking energy: -306.105 Base-Backbone interact. energy: 4.706 local terms energy: -290.668230 where: bonds (distance) C4'-P energy: -41.424 bonds (distance) P-C4' energy: -59.815 flat angles C4'-P-C4' energy: -56.989 flat angles P-C4'-P energy: -44.534 tors. eta vs tors. theta energy: -87.907 Dist. restrs. and SS energy: 14.281 (S_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: 56 Temperature: 1.100000 Total energy: -989.572569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.572569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.712620 (E_RNA) where: Base-Base interactions energy: -721.542 where: short stacking energy: -288.966 Base-Backbone interact. energy: 0.820 local terms energy: -285.990375 where: bonds (distance) C4'-P energy: -44.770 bonds (distance) P-C4' energy: -58.579 flat angles C4'-P-C4' energy: -51.182 flat angles P-C4'-P energy: -44.449 tors. eta vs tors. theta energy: -87.011 Dist. restrs. and SS energy: 17.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -1010.817422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.817422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.841023 (E_RNA) where: Base-Base interactions energy: -729.308 where: short stacking energy: -290.699 Base-Backbone interact. energy: -0.637 local terms energy: -296.896320 where: bonds (distance) C4'-P energy: -55.301 bonds (distance) P-C4' energy: -50.911 flat angles C4'-P-C4' energy: -56.389 flat angles P-C4'-P energy: -40.424 tors. eta vs tors. theta energy: -93.872 Dist. restrs. and SS energy: 16.024 (S_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: 56 Temperature: 1.200000 Total energy: -955.648851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.648851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.601067 (E_RNA) where: Base-Base interactions energy: -687.361 where: short stacking energy: -280.541 Base-Backbone interact. energy: 3.245 local terms energy: -285.484340 where: bonds (distance) C4'-P energy: -46.864 bonds (distance) P-C4' energy: -46.167 flat angles C4'-P-C4' energy: -63.550 flat angles P-C4'-P energy: -39.065 tors. eta vs tors. theta energy: -89.838 Dist. restrs. and SS energy: 13.952 (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: 7 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -905.865715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.865715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.769357 (E_RNA) where: Base-Base interactions energy: -660.875 where: short stacking energy: -251.729 Base-Backbone interact. energy: 12.167 local terms energy: -274.061928 where: bonds (distance) C4'-P energy: -48.090 bonds (distance) P-C4' energy: -49.166 flat angles C4'-P-C4' energy: -55.586 flat angles P-C4'-P energy: -39.455 tors. eta vs tors. theta energy: -81.765 Dist. restrs. and SS energy: 16.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -815.989132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.989132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.704226 (E_RNA) where: Base-Base interactions energy: -593.056 where: short stacking energy: -224.518 Base-Backbone interact. energy: -1.682 local terms energy: -235.966364 where: bonds (distance) C4'-P energy: -49.611 bonds (distance) P-C4' energy: -45.865 flat angles C4'-P-C4' energy: -50.977 flat angles P-C4'-P energy: -29.429 tors. eta vs tors. theta energy: -60.084 Dist. restrs. and SS energy: 14.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -789.080725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.080725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.692855 (E_RNA) where: Base-Base interactions energy: -573.388 where: short stacking energy: -223.702 Base-Backbone interact. energy: 1.978 local terms energy: -235.282998 where: bonds (distance) C4'-P energy: -47.792 bonds (distance) P-C4' energy: -43.451 flat angles C4'-P-C4' energy: -48.731 flat angles P-C4'-P energy: -32.281 tors. eta vs tors. theta energy: -63.027 Dist. restrs. and SS energy: 17.612 (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: 1 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -1136.258261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.258261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1151.653324 (E_RNA) where: Base-Base interactions energy: -834.607 where: short stacking energy: -339.838 Base-Backbone interact. energy: 3.785 local terms energy: -320.831497 where: bonds (distance) C4'-P energy: -60.693 bonds (distance) P-C4' energy: -55.274 flat angles C4'-P-C4' energy: -60.256 flat angles P-C4'-P energy: -45.885 tors. eta vs tors. theta energy: -98.724 Dist. restrs. and SS energy: 15.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -1075.234006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.234006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.234377 (E_RNA) where: Base-Base interactions energy: -775.692 where: short stacking energy: -315.803 Base-Backbone interact. energy: -0.527 local terms energy: -313.015258 where: bonds (distance) C4'-P energy: -63.549 bonds (distance) P-C4' energy: -58.162 flat angles C4'-P-C4' energy: -66.546 flat angles P-C4'-P energy: -38.224 tors. eta vs tors. theta energy: -86.534 Dist. restrs. and SS energy: 14.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -1064.700943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.700943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.824574 (E_RNA) where: Base-Base interactions energy: -770.517 where: short stacking energy: -320.140 Base-Backbone interact. energy: 0.333 local terms energy: -311.641132 where: bonds (distance) C4'-P energy: -55.294 bonds (distance) P-C4' energy: -56.214 flat angles C4'-P-C4' energy: -63.237 flat angles P-C4'-P energy: -44.822 tors. eta vs tors. theta energy: -92.075 Dist. restrs. and SS energy: 17.124 (S_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: 57 Temperature: 1.050000 Total energy: -1010.802153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.802153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.401036 (E_RNA) where: Base-Base interactions energy: -735.642 where: short stacking energy: -309.585 Base-Backbone interact. energy: 6.043 local terms energy: -299.802085 where: bonds (distance) C4'-P energy: -52.229 bonds (distance) P-C4' energy: -53.472 flat angles C4'-P-C4' energy: -57.129 flat angles P-C4'-P energy: -50.099 tors. eta vs tors. theta energy: -86.872 Dist. restrs. and SS energy: 18.599 (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: 5 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -1023.761404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.761404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.288557 (E_RNA) where: Base-Base interactions energy: -741.513 where: short stacking energy: -300.890 Base-Backbone interact. energy: -0.726 local terms energy: -297.049822 where: bonds (distance) C4'-P energy: -47.925 bonds (distance) P-C4' energy: -49.696 flat angles C4'-P-C4' energy: -66.400 flat angles P-C4'-P energy: -47.557 tors. eta vs tors. theta energy: -85.472 Dist. restrs. and SS energy: 15.527 (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: 2 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -1011.115404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.115404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.069322 (E_RNA) where: Base-Base interactions energy: -736.886 where: short stacking energy: -307.806 Base-Backbone interact. energy: -0.766 local terms energy: -291.417509 where: bonds (distance) C4'-P energy: -45.924 bonds (distance) P-C4' energy: -53.221 flat angles C4'-P-C4' energy: -63.376 flat angles P-C4'-P energy: -39.104 tors. eta vs tors. theta energy: -89.793 Dist. restrs. and SS energy: 17.954 (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: 3 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -996.893780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.893780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.083398 (E_RNA) where: Base-Base interactions energy: -726.158 where: short stacking energy: -292.063 Base-Backbone interact. energy: -0.433 local terms energy: -287.492913 where: bonds (distance) C4'-P energy: -55.508 bonds (distance) P-C4' energy: -46.567 flat angles C4'-P-C4' energy: -58.566 flat angles P-C4'-P energy: -35.720 tors. eta vs tors. theta energy: -91.132 Dist. restrs. and SS energy: 17.190 (S_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: 57 Temperature: 1.250000 Total energy: -892.631756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.631756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.834198 (E_RNA) where: Base-Base interactions energy: -659.792 where: short stacking energy: -277.966 Base-Backbone interact. energy: 5.361 local terms energy: -262.403200 where: bonds (distance) C4'-P energy: -48.323 bonds (distance) P-C4' energy: -51.354 flat angles C4'-P-C4' energy: -47.725 flat angles P-C4'-P energy: -41.971 tors. eta vs tors. theta energy: -73.030 Dist. restrs. and SS energy: 24.202 (S_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: 57 Temperature: 1.300000 Total energy: -815.006106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.006106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.233626 (E_RNA) where: Base-Base interactions energy: -564.615 where: short stacking energy: -219.593 Base-Backbone interact. energy: 3.663 local terms energy: -268.281226 where: bonds (distance) C4'-P energy: -44.895 bonds (distance) P-C4' energy: -63.800 flat angles C4'-P-C4' energy: -54.642 flat angles P-C4'-P energy: -38.302 tors. eta vs tors. theta energy: -66.642 Dist. restrs. and SS energy: 14.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -809.865607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.865607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.160854 (E_RNA) where: Base-Base interactions energy: -595.682 where: short stacking energy: -242.843 Base-Backbone interact. energy: 1.737 local terms energy: -232.215379 where: bonds (distance) C4'-P energy: -38.864 bonds (distance) P-C4' energy: -42.677 flat angles C4'-P-C4' energy: -54.381 flat angles P-C4'-P energy: -32.443 tors. eta vs tors. theta energy: -63.850 Dist. restrs. and SS energy: 16.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -1125.037954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.037954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.103986 (E_RNA) where: Base-Base interactions energy: -823.940 where: short stacking energy: -329.383 Base-Backbone interact. energy: 5.230 local terms energy: -323.393561 where: bonds (distance) C4'-P energy: -56.469 bonds (distance) P-C4' energy: -55.139 flat angles C4'-P-C4' energy: -69.386 flat angles P-C4'-P energy: -47.643 tors. eta vs tors. theta energy: -94.757 Dist. restrs. and SS energy: 17.066 (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: 4 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -1088.050794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.050794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.419683 (E_RNA) where: Base-Base interactions energy: -781.310 where: short stacking energy: -315.790 Base-Backbone interact. energy: 0.636 local terms energy: -322.744795 where: bonds (distance) C4'-P energy: -58.254 bonds (distance) P-C4' energy: -60.636 flat angles C4'-P-C4' energy: -67.915 flat angles P-C4'-P energy: -52.246 tors. eta vs tors. theta energy: -83.694 Dist. restrs. and SS energy: 15.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -1057.423000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.423000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.977894 (E_RNA) where: Base-Base interactions energy: -754.604 where: short stacking energy: -302.281 Base-Backbone interact. energy: -1.371 local terms energy: -316.002264 where: bonds (distance) C4'-P energy: -59.811 bonds (distance) P-C4' energy: -49.229 flat angles C4'-P-C4' energy: -61.800 flat angles P-C4'-P energy: -50.452 tors. eta vs tors. theta energy: -94.710 Dist. restrs. and SS energy: 14.555 (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: 9 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -1007.766555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.766555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.582763 (E_RNA) where: Base-Base interactions energy: -724.619 where: short stacking energy: -295.458 Base-Backbone interact. energy: 0.777 local terms energy: -301.740598 where: bonds (distance) C4'-P energy: -51.788 bonds (distance) P-C4' energy: -59.870 flat angles C4'-P-C4' energy: -64.164 flat angles P-C4'-P energy: -39.905 tors. eta vs tors. theta energy: -86.014 Dist. restrs. and SS energy: 17.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -1012.293382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.293382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.093402 (E_RNA) where: Base-Base interactions energy: -754.761 where: short stacking energy: -304.029 Base-Backbone interact. energy: -0.646 local terms energy: -278.685974 where: bonds (distance) C4'-P energy: -43.478 bonds (distance) P-C4' energy: -43.659 flat angles C4'-P-C4' energy: -64.286 flat angles P-C4'-P energy: -36.930 tors. eta vs tors. theta energy: -90.332 Dist. restrs. and SS energy: 21.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -974.648718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.648718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.913939 (E_RNA) where: Base-Base interactions energy: -713.130 where: short stacking energy: -291.664 Base-Backbone interact. energy: 2.764 local terms energy: -280.547207 where: bonds (distance) C4'-P energy: -55.017 bonds (distance) P-C4' energy: -50.699 flat angles C4'-P-C4' energy: -50.053 flat angles P-C4'-P energy: -38.125 tors. eta vs tors. theta energy: -86.653 Dist. restrs. and SS energy: 16.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -996.140744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.140744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.011961 (E_RNA) where: Base-Base interactions energy: -753.149 where: short stacking energy: -305.212 Base-Backbone interact. energy: 7.549 local terms energy: -270.412204 where: bonds (distance) C4'-P energy: -37.344 bonds (distance) P-C4' energy: -43.658 flat angles C4'-P-C4' energy: -61.790 flat angles P-C4'-P energy: -36.901 tors. eta vs tors. theta energy: -90.719 Dist. restrs. and SS energy: 19.871 (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: 7 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -902.551948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.551948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.186869 (E_RNA) where: Base-Base interactions energy: -672.147 where: short stacking energy: -252.394 Base-Backbone interact. energy: 11.206 local terms energy: -259.246526 where: bonds (distance) C4'-P energy: -54.311 bonds (distance) P-C4' energy: -47.659 flat angles C4'-P-C4' energy: -51.785 flat angles P-C4'-P energy: -33.335 tors. eta vs tors. theta energy: -72.156 Dist. restrs. and SS energy: 17.635 (S_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: 58 Temperature: 1.300000 Total energy: -873.922177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.922177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.961989 (E_RNA) where: Base-Base interactions energy: -647.890 where: short stacking energy: -253.867 Base-Backbone interact. energy: -0.776 local terms energy: -242.296353 where: bonds (distance) C4'-P energy: -42.955 bonds (distance) P-C4' energy: -45.312 flat angles C4'-P-C4' energy: -52.145 flat angles P-C4'-P energy: -35.182 tors. eta vs tors. theta energy: -66.703 Dist. restrs. and SS energy: 17.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -787.230220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.230220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.049489 (E_RNA) where: Base-Base interactions energy: -560.247 where: short stacking energy: -229.956 Base-Backbone interact. energy: 1.458 local terms energy: -239.261152 where: bonds (distance) C4'-P energy: -40.453 bonds (distance) P-C4' energy: -51.791 flat angles C4'-P-C4' energy: -54.754 flat angles P-C4'-P energy: -24.480 tors. eta vs tors. theta energy: -67.782 Dist. restrs. and SS energy: 10.819 (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: 1 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -1104.160890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.160890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.250679 (E_RNA) where: Base-Base interactions energy: -805.614 where: short stacking energy: -327.214 Base-Backbone interact. energy: 5.589 local terms energy: -319.226245 where: bonds (distance) C4'-P energy: -63.821 bonds (distance) P-C4' energy: -55.386 flat angles C4'-P-C4' energy: -64.769 flat angles P-C4'-P energy: -39.813 tors. eta vs tors. theta energy: -95.439 Dist. restrs. and SS energy: 15.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -1088.140628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.140628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.602078 (E_RNA) where: Base-Base interactions energy: -786.685 where: short stacking energy: -333.430 Base-Backbone interact. energy: -0.225 local terms energy: -314.691808 where: bonds (distance) C4'-P energy: -56.979 bonds (distance) P-C4' energy: -60.883 flat angles C4'-P-C4' energy: -64.994 flat angles P-C4'-P energy: -41.596 tors. eta vs tors. theta energy: -90.239 Dist. restrs. and SS energy: 13.461 (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: 10 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -1078.427360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.427360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.533340 (E_RNA) where: Base-Base interactions energy: -783.795 where: short stacking energy: -314.146 Base-Backbone interact. energy: -0.317 local terms energy: -310.421502 where: bonds (distance) C4'-P energy: -51.672 bonds (distance) P-C4' energy: -56.638 flat angles C4'-P-C4' energy: -61.634 flat angles P-C4'-P energy: -47.498 tors. eta vs tors. theta energy: -92.981 Dist. restrs. and SS energy: 16.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -1023.110853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.110853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.355949 (E_RNA) where: Base-Base interactions energy: -756.484 where: short stacking energy: -302.782 Base-Backbone interact. energy: 6.470 local terms energy: -292.342683 where: bonds (distance) C4'-P energy: -38.795 bonds (distance) P-C4' energy: -52.898 flat angles C4'-P-C4' energy: -61.661 flat angles P-C4'-P energy: -47.413 tors. eta vs tors. theta energy: -91.576 Dist. restrs. and SS energy: 19.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -1003.656824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.656824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.481048 (E_RNA) where: Base-Base interactions energy: -747.201 where: short stacking energy: -301.127 Base-Backbone interact. energy: -1.234 local terms energy: -273.046567 where: bonds (distance) C4'-P energy: -49.619 bonds (distance) P-C4' energy: -40.809 flat angles C4'-P-C4' energy: -59.165 flat angles P-C4'-P energy: -38.884 tors. eta vs tors. theta energy: -84.570 Dist. restrs. and SS energy: 17.824 (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: 3 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -1015.381399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.381399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.148813 (E_RNA) where: Base-Base interactions energy: -765.577 where: short stacking energy: -290.507 Base-Backbone interact. energy: 0.944 local terms energy: -270.516009 where: bonds (distance) C4'-P energy: -38.550 bonds (distance) P-C4' energy: -55.124 flat angles C4'-P-C4' energy: -59.330 flat angles P-C4'-P energy: -39.027 tors. eta vs tors. theta energy: -78.485 Dist. restrs. and SS energy: 19.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -960.376718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.376718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.507082 (E_RNA) where: Base-Base interactions energy: -693.165 where: short stacking energy: -274.142 Base-Backbone interact. energy: 0.254 local terms energy: -282.596286 where: bonds (distance) C4'-P energy: -49.355 bonds (distance) P-C4' energy: -46.169 flat angles C4'-P-C4' energy: -63.646 flat angles P-C4'-P energy: -44.479 tors. eta vs tors. theta energy: -78.947 Dist. restrs. and SS energy: 15.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -919.853039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.853039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.307685 (E_RNA) where: Base-Base interactions energy: -680.448 where: short stacking energy: -266.658 Base-Backbone interact. energy: 2.062 local terms energy: -260.921780 where: bonds (distance) C4'-P energy: -49.978 bonds (distance) P-C4' energy: -49.407 flat angles C4'-P-C4' energy: -54.004 flat angles P-C4'-P energy: -35.196 tors. eta vs tors. theta energy: -72.338 Dist. restrs. and SS energy: 19.455 (S_DIST_RNA) chem. 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: -873.379368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.379368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.114057 (E_RNA) where: Base-Base interactions energy: -652.025 where: short stacking energy: -262.939 Base-Backbone interact. energy: -0.398 local terms energy: -243.691394 where: bonds (distance) C4'-P energy: -48.689 bonds (distance) P-C4' energy: -50.475 flat angles C4'-P-C4' energy: -44.179 flat angles P-C4'-P energy: -26.790 tors. eta vs tors. theta energy: -73.559 Dist. restrs. and SS energy: 22.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -799.017157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.017157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.206486 (E_RNA) where: Base-Base interactions energy: -576.457 where: short stacking energy: -238.017 Base-Backbone interact. energy: -0.091 local terms energy: -230.657895 where: bonds (distance) C4'-P energy: -31.368 bonds (distance) P-C4' energy: -44.651 flat angles C4'-P-C4' energy: -50.024 flat angles P-C4'-P energy: -37.339 tors. eta vs tors. theta energy: -67.277 Dist. restrs. and SS energy: 8.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -1126.392293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.392293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.702266 (E_RNA) where: Base-Base interactions energy: -829.203 where: short stacking energy: -339.613 Base-Backbone interact. energy: 5.260 local terms energy: -318.759539 where: bonds (distance) C4'-P energy: -51.848 bonds (distance) P-C4' energy: -65.985 flat angles C4'-P-C4' energy: -66.496 flat angles P-C4'-P energy: -35.282 tors. eta vs tors. theta energy: -99.149 Dist. restrs. and SS energy: 16.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -1081.686910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.686910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.626334 (E_RNA) where: Base-Base interactions energy: -788.715 where: short stacking energy: -321.638 Base-Backbone interact. energy: -0.686 local terms energy: -305.225136 where: bonds (distance) C4'-P energy: -49.210 bonds (distance) P-C4' energy: -57.055 flat angles C4'-P-C4' energy: -65.969 flat angles P-C4'-P energy: -40.838 tors. eta vs tors. theta energy: -92.153 Dist. restrs. and SS energy: 12.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -1060.027258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.027258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.888793 (E_RNA) where: Base-Base interactions energy: -776.656 where: short stacking energy: -323.942 Base-Backbone interact. energy: -1.311 local terms energy: -297.922477 where: bonds (distance) C4'-P energy: -48.412 bonds (distance) P-C4' energy: -51.783 flat angles C4'-P-C4' energy: -66.262 flat angles P-C4'-P energy: -36.881 tors. eta vs tors. theta energy: -94.585 Dist. restrs. and SS energy: 15.862 (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: 2 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -1021.489010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.489010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.206954 (E_RNA) where: Base-Base interactions energy: -755.445 where: short stacking energy: -305.364 Base-Backbone interact. energy: 5.724 local terms energy: -291.485987 where: bonds (distance) C4'-P energy: -55.287 bonds (distance) P-C4' energy: -59.273 flat angles C4'-P-C4' energy: -59.174 flat angles P-C4'-P energy: -32.283 tors. eta vs tors. theta energy: -85.469 Dist. restrs. and SS energy: 19.718 (S_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: 60 Temperature: 1.100000 Total energy: -1012.102891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.102891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.664539 (E_RNA) where: Base-Base interactions energy: -747.352 where: short stacking energy: -298.090 Base-Backbone interact. energy: -1.972 local terms energy: -284.340421 where: bonds (distance) C4'-P energy: -45.690 bonds (distance) P-C4' energy: -45.391 flat angles C4'-P-C4' energy: -70.851 flat angles P-C4'-P energy: -37.377 tors. eta vs tors. theta energy: -85.032 Dist. restrs. and SS energy: 21.562 (S_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: -991.229434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.229434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.780222 (E_RNA) where: Base-Base interactions energy: -716.595 where: short stacking energy: -286.595 Base-Backbone interact. energy: 3.318 local terms energy: -293.502345 where: bonds (distance) C4'-P energy: -46.608 bonds (distance) P-C4' energy: -55.987 flat angles C4'-P-C4' energy: -62.846 flat angles P-C4'-P energy: -43.169 tors. eta vs tors. theta energy: -84.892 Dist. restrs. and SS energy: 15.551 (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: 5 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -959.328080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.328080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.422361 (E_RNA) where: Base-Base interactions energy: -713.579 where: short stacking energy: -290.747 Base-Backbone interact. energy: 1.279 local terms energy: -262.122432 where: bonds (distance) C4'-P energy: -53.134 bonds (distance) P-C4' energy: -43.375 flat angles C4'-P-C4' energy: -59.354 flat angles P-C4'-P energy: -27.257 tors. eta vs tors. theta energy: -79.002 Dist. restrs. and SS energy: 15.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -903.567525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.567525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.692086 (E_RNA) where: Base-Base interactions energy: -674.015 where: short stacking energy: -265.514 Base-Backbone interact. energy: -0.260 local terms energy: -244.416769 where: bonds (distance) C4'-P energy: -43.291 bonds (distance) P-C4' energy: -38.678 flat angles C4'-P-C4' energy: -52.778 flat angles P-C4'-P energy: -36.137 tors. eta vs tors. theta energy: -73.532 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: 9, replica: 7 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -918.019563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.019563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.584928 (E_RNA) where: Base-Base interactions energy: -685.187 where: short stacking energy: -286.274 Base-Backbone interact. energy: 5.937 local terms energy: -259.335137 where: bonds (distance) C4'-P energy: -48.015 bonds (distance) P-C4' energy: -25.800 flat angles C4'-P-C4' energy: -60.168 flat angles P-C4'-P energy: -39.979 tors. eta vs tors. theta energy: -85.374 Dist. restrs. and SS energy: 20.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -827.390371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.390371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.907736 (E_RNA) where: Base-Base interactions energy: -586.283 where: short stacking energy: -233.748 Base-Backbone interact. energy: -0.447 local terms energy: -253.178359 where: bonds (distance) C4'-P energy: -32.809 bonds (distance) P-C4' energy: -56.285 flat angles C4'-P-C4' energy: -54.378 flat angles P-C4'-P energy: -38.517 tors. eta vs tors. theta energy: -71.188 Dist. restrs. and SS energy: 12.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -1137.561247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.561247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.501818 (E_RNA) where: Base-Base interactions energy: -821.013 where: short stacking energy: -331.332 Base-Backbone interact. energy: 4.796 local terms energy: -338.284977 where: bonds (distance) C4'-P energy: -60.277 bonds (distance) P-C4' energy: -66.696 flat angles C4'-P-C4' energy: -73.055 flat angles P-C4'-P energy: -44.587 tors. eta vs tors. theta energy: -93.670 Dist. restrs. and SS energy: 16.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -1080.676610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.676610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.744766 (E_RNA) where: Base-Base interactions energy: -791.092 where: short stacking energy: -323.520 Base-Backbone interact. energy: -1.010 local terms energy: -301.642375 where: bonds (distance) C4'-P energy: -49.466 bonds (distance) P-C4' energy: -61.749 flat angles C4'-P-C4' energy: -63.088 flat angles P-C4'-P energy: -39.956 tors. eta vs tors. theta energy: -87.384 Dist. restrs. and SS energy: 13.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -1066.753977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.753977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.918925 (E_RNA) where: Base-Base interactions energy: -770.428 where: short stacking energy: -312.508 Base-Backbone interact. energy: -0.498 local terms energy: -308.992632 where: bonds (distance) C4'-P energy: -52.602 bonds (distance) P-C4' energy: -56.838 flat angles C4'-P-C4' energy: -66.461 flat angles P-C4'-P energy: -41.241 tors. eta vs tors. theta energy: -91.850 Dist. restrs. and SS energy: 13.165 (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: 61 Temperature: 1.050000 Total energy: -1057.806427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.806427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.559809 (E_RNA) where: Base-Base interactions energy: -763.917 where: short stacking energy: -304.267 Base-Backbone interact. energy: -0.854 local terms energy: -311.788853 where: bonds (distance) C4'-P energy: -59.782 bonds (distance) P-C4' energy: -57.204 flat angles C4'-P-C4' energy: -61.873 flat angles P-C4'-P energy: -41.652 tors. eta vs tors. theta energy: -91.278 Dist. restrs. and SS energy: 18.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -996.720627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.720627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.153560 (E_RNA) where: Base-Base interactions energy: -736.982 where: short stacking energy: -298.116 Base-Backbone interact. energy: 5.268 local terms energy: -286.440099 where: bonds (distance) C4'-P energy: -44.272 bonds (distance) P-C4' energy: -54.267 flat angles C4'-P-C4' energy: -59.608 flat angles P-C4'-P energy: -43.532 tors. eta vs tors. theta energy: -84.761 Dist. restrs. and SS energy: 21.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -980.326297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.326297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.514405 (E_RNA) where: Base-Base interactions energy: -727.729 where: short stacking energy: -280.922 Base-Backbone interact. energy: 3.778 local terms energy: -268.562860 where: bonds (distance) C4'-P energy: -44.388 bonds (distance) P-C4' energy: -42.280 flat angles C4'-P-C4' energy: -61.601 flat angles P-C4'-P energy: -36.684 tors. eta vs tors. theta energy: -83.609 Dist. restrs. and SS energy: 12.188 (S_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: -960.464258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.464258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.038062 (E_RNA) where: Base-Base interactions energy: -698.137 where: short stacking energy: -280.009 Base-Backbone interact. energy: 0.061 local terms energy: -279.962272 where: bonds (distance) C4'-P energy: -50.909 bonds (distance) P-C4' energy: -44.776 flat angles C4'-P-C4' energy: -62.190 flat angles P-C4'-P energy: -40.588 tors. eta vs tors. theta energy: -81.499 Dist. restrs. and SS energy: 17.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -901.006408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.006408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.315657 (E_RNA) where: Base-Base interactions energy: -661.388 where: short stacking energy: -256.745 Base-Backbone interact. energy: 3.619 local terms energy: -260.546270 where: bonds (distance) C4'-P energy: -52.983 bonds (distance) P-C4' energy: -53.815 flat angles C4'-P-C4' energy: -52.361 flat angles P-C4'-P energy: -29.933 tors. eta vs tors. theta energy: -71.454 Dist. restrs. and SS energy: 17.309 (S_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: 61 Temperature: 1.300000 Total energy: -875.228160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.228160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.729096 (E_RNA) where: Base-Base interactions energy: -638.804 where: short stacking energy: -245.170 Base-Backbone interact. energy: 0.020 local terms energy: -253.944649 where: bonds (distance) C4'-P energy: -55.483 bonds (distance) P-C4' energy: -43.750 flat angles C4'-P-C4' energy: -56.516 flat angles P-C4'-P energy: -26.563 tors. eta vs tors. theta energy: -71.633 Dist. restrs. and SS energy: 17.501 (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: 6 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -810.300259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.300259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.119152 (E_RNA) where: Base-Base interactions energy: -575.618 where: short stacking energy: -236.553 Base-Backbone interact. energy: -0.332 local terms energy: -246.168834 where: bonds (distance) C4'-P energy: -37.325 bonds (distance) P-C4' energy: -53.524 flat angles C4'-P-C4' energy: -60.102 flat angles P-C4'-P energy: -28.791 tors. eta vs tors. theta energy: -66.427 Dist. restrs. and SS energy: 11.819 (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: 1 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -1131.896907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.896907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.132112 (E_RNA) where: Base-Base interactions energy: -818.177 where: short stacking energy: -323.162 Base-Backbone interact. energy: 5.369 local terms energy: -333.324648 where: bonds (distance) C4'-P energy: -54.814 bonds (distance) P-C4' energy: -67.155 flat angles C4'-P-C4' energy: -68.566 flat angles P-C4'-P energy: -46.965 tors. eta vs tors. theta energy: -95.825 Dist. restrs. and SS energy: 14.235 (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: 4 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -1081.787205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.787205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.053114 (E_RNA) where: Base-Base interactions energy: -784.667 where: short stacking energy: -328.335 Base-Backbone interact. energy: 1.007 local terms energy: -312.392986 where: bonds (distance) C4'-P energy: -55.320 bonds (distance) P-C4' energy: -54.819 flat angles C4'-P-C4' energy: -61.366 flat angles P-C4'-P energy: -45.785 tors. eta vs tors. theta energy: -95.103 Dist. restrs. and SS energy: 14.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -1059.657742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.657742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.352171 (E_RNA) where: Base-Base interactions energy: -751.488 where: short stacking energy: -313.921 Base-Backbone interact. energy: -1.273 local terms energy: -322.590878 where: bonds (distance) C4'-P energy: -57.363 bonds (distance) P-C4' energy: -61.314 flat angles C4'-P-C4' energy: -68.889 flat angles P-C4'-P energy: -46.432 tors. eta vs tors. theta energy: -88.593 Dist. restrs. and SS energy: 15.694 (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: 62 Temperature: 1.050000 Total energy: -1049.947199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.947199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.089584 (E_RNA) where: Base-Base interactions energy: -783.756 where: short stacking energy: -303.747 Base-Backbone interact. energy: -0.972 local terms energy: -285.361612 where: bonds (distance) C4'-P energy: -49.509 bonds (distance) P-C4' energy: -47.208 flat angles C4'-P-C4' energy: -58.209 flat angles P-C4'-P energy: -36.411 tors. eta vs tors. theta energy: -94.025 Dist. restrs. and SS energy: 20.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -1011.855208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.855208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.251605 (E_RNA) where: Base-Base interactions energy: -754.331 where: short stacking energy: -302.605 Base-Backbone interact. energy: 7.935 local terms energy: -279.855683 where: bonds (distance) C4'-P energy: -44.419 bonds (distance) P-C4' energy: -52.595 flat angles C4'-P-C4' energy: -60.424 flat angles P-C4'-P energy: -41.520 tors. eta vs tors. theta energy: -80.898 Dist. restrs. and SS energy: 14.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -971.540524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.540524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.170459 (E_RNA) where: Base-Base interactions energy: -720.168 where: short stacking energy: -270.379 Base-Backbone interact. energy: 5.548 local terms energy: -281.549898 where: bonds (distance) C4'-P energy: -51.819 bonds (distance) P-C4' energy: -50.071 flat angles C4'-P-C4' energy: -51.240 flat angles P-C4'-P energy: -47.959 tors. eta vs tors. theta energy: -80.461 Dist. restrs. and SS energy: 24.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -970.222735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.222735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.053185 (E_RNA) where: Base-Base interactions energy: -721.661 where: short stacking energy: -287.286 Base-Backbone interact. energy: 3.348 local terms energy: -266.740235 where: bonds (distance) C4'-P energy: -56.567 bonds (distance) P-C4' energy: -30.118 flat angles C4'-P-C4' energy: -63.647 flat angles P-C4'-P energy: -34.615 tors. eta vs tors. theta energy: -81.792 Dist. restrs. and SS energy: 14.830 (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: 7 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -897.375881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.375881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.102250 (E_RNA) where: Base-Base interactions energy: -671.376 where: short stacking energy: -248.467 Base-Backbone interact. energy: 4.174 local terms energy: -248.900301 where: bonds (distance) C4'-P energy: -51.053 bonds (distance) P-C4' energy: -45.068 flat angles C4'-P-C4' energy: -51.893 flat angles P-C4'-P energy: -33.408 tors. eta vs tors. theta energy: -67.477 Dist. restrs. and SS energy: 18.726 (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: 8 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -863.566123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.566123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.276848 (E_RNA) where: Base-Base interactions energy: -647.107 where: short stacking energy: -244.438 Base-Backbone interact. energy: 8.369 local terms energy: -240.539270 where: bonds (distance) C4'-P energy: -52.991 bonds (distance) P-C4' energy: -39.689 flat angles C4'-P-C4' energy: -53.379 flat angles P-C4'-P energy: -35.521 tors. eta vs tors. theta energy: -58.960 Dist. restrs. and SS energy: 15.711 (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: 6 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -789.852852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.852852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.860693 (E_RNA) where: Base-Base interactions energy: -584.163 where: short stacking energy: -236.121 Base-Backbone interact. energy: 0.854 local terms energy: -220.551813 where: bonds (distance) C4'-P energy: -50.004 bonds (distance) P-C4' energy: -39.027 flat angles C4'-P-C4' energy: -41.230 flat angles P-C4'-P energy: -23.976 tors. eta vs tors. theta energy: -66.315 Dist. restrs. and SS energy: 14.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -1136.925784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.925784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.035968 (E_RNA) where: Base-Base interactions energy: -839.148 where: short stacking energy: -334.117 Base-Backbone interact. energy: 5.436 local terms energy: -316.324339 where: bonds (distance) C4'-P energy: -50.699 bonds (distance) P-C4' energy: -61.388 flat angles C4'-P-C4' energy: -65.643 flat angles P-C4'-P energy: -46.543 tors. eta vs tors. theta energy: -92.051 Dist. restrs. and SS energy: 13.110 (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: 4 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -1085.256390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.256390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.823103 (E_RNA) where: Base-Base interactions energy: -787.795 where: short stacking energy: -323.265 Base-Backbone interact. energy: -0.588 local terms energy: -310.440311 where: bonds (distance) C4'-P energy: -52.276 bonds (distance) P-C4' energy: -59.114 flat angles C4'-P-C4' energy: -64.684 flat angles P-C4'-P energy: -42.782 tors. eta vs tors. theta energy: -91.584 Dist. restrs. and SS energy: 13.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -1066.045929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.045929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.678113 (E_RNA) where: Base-Base interactions energy: -770.642 where: short stacking energy: -314.444 Base-Backbone interact. energy: -1.649 local terms energy: -310.387495 where: bonds (distance) C4'-P energy: -56.097 bonds (distance) P-C4' energy: -46.295 flat angles C4'-P-C4' energy: -65.857 flat angles P-C4'-P energy: -45.050 tors. eta vs tors. theta energy: -97.089 Dist. restrs. and SS energy: 16.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -1055.604119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.604119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.739478 (E_RNA) where: Base-Base interactions energy: -779.703 where: short stacking energy: -303.273 Base-Backbone interact. energy: 0.546 local terms energy: -297.582217 where: bonds (distance) C4'-P energy: -49.190 bonds (distance) P-C4' energy: -57.374 flat angles C4'-P-C4' energy: -62.015 flat angles P-C4'-P energy: -36.750 tors. eta vs tors. theta energy: -92.254 Dist. restrs. and SS energy: 21.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -1004.950164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.950164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.665059 (E_RNA) where: Base-Base interactions energy: -747.722 where: short stacking energy: -281.944 Base-Backbone interact. energy: -0.550 local terms energy: -271.392770 where: bonds (distance) C4'-P energy: -50.825 bonds (distance) P-C4' energy: -58.351 flat angles C4'-P-C4' energy: -46.823 flat angles P-C4'-P energy: -35.901 tors. eta vs tors. theta energy: -79.493 Dist. restrs. and SS energy: 14.715 (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: 9 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -995.083936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.083936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.949899 (E_RNA) where: Base-Base interactions energy: -740.588 where: short stacking energy: -302.848 Base-Backbone interact. energy: 4.977 local terms energy: -273.339392 where: bonds (distance) C4'-P energy: -41.487 bonds (distance) P-C4' energy: -47.248 flat angles C4'-P-C4' energy: -59.240 flat angles P-C4'-P energy: -38.354 tors. eta vs tors. theta energy: -87.011 Dist. restrs. and SS energy: 13.866 (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: 2 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -968.021665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.021665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.090602 (E_RNA) where: Base-Base interactions energy: -706.821 where: short stacking energy: -283.706 Base-Backbone interact. energy: 4.770 local terms energy: -290.039497 where: bonds (distance) C4'-P energy: -55.861 bonds (distance) P-C4' energy: -58.077 flat angles C4'-P-C4' energy: -62.045 flat angles P-C4'-P energy: -33.039 tors. eta vs tors. theta energy: -81.018 Dist. restrs. and SS energy: 24.069 (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: 7 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -889.509498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.509498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.947187 (E_RNA) where: Base-Base interactions energy: -665.154 where: short stacking energy: -269.149 Base-Backbone interact. energy: -0.756 local terms energy: -244.036714 where: bonds (distance) C4'-P energy: -38.272 bonds (distance) P-C4' energy: -41.072 flat angles C4'-P-C4' energy: -51.842 flat angles P-C4'-P energy: -39.671 tors. eta vs tors. theta energy: -73.179 Dist. restrs. and SS energy: 20.438 (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: 8 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -884.014900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.014900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.652008 (E_RNA) where: Base-Base interactions energy: -640.260 where: short stacking energy: -243.497 Base-Backbone interact. energy: 6.225 local terms energy: -263.617942 where: bonds (distance) C4'-P energy: -54.010 bonds (distance) P-C4' energy: -66.212 flat angles C4'-P-C4' energy: -44.153 flat angles P-C4'-P energy: -30.865 tors. eta vs tors. theta energy: -68.378 Dist. restrs. and SS energy: 13.637 (S_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: 63 Temperature: 1.350000 Total energy: -845.165219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.165219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.285944 (E_RNA) where: Base-Base interactions energy: -616.386 where: short stacking energy: -251.130 Base-Backbone interact. energy: -0.330 local terms energy: -240.570046 where: bonds (distance) C4'-P energy: -45.638 bonds (distance) P-C4' energy: -32.081 flat angles C4'-P-C4' energy: -54.881 flat angles P-C4'-P energy: -34.984 tors. eta vs tors. theta energy: -72.987 Dist. restrs. and SS energy: 12.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -1142.529055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.529055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.113318 (E_RNA) where: Base-Base interactions energy: -832.556 where: short stacking energy: -332.364 Base-Backbone interact. energy: 12.114 local terms energy: -338.670400 where: bonds (distance) C4'-P energy: -60.461 bonds (distance) P-C4' energy: -64.156 flat angles C4'-P-C4' energy: -70.059 flat angles P-C4'-P energy: -45.305 tors. eta vs tors. theta energy: -98.689 Dist. restrs. and SS energy: 16.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -1101.203668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.203668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.308822 (E_RNA) where: Base-Base interactions energy: -785.064 where: short stacking energy: -319.043 Base-Backbone interact. energy: -0.891 local terms energy: -330.354283 where: bonds (distance) C4'-P energy: -66.643 bonds (distance) P-C4' energy: -61.094 flat angles C4'-P-C4' energy: -63.498 flat angles P-C4'-P energy: -46.498 tors. eta vs tors. theta energy: -92.622 Dist. restrs. and SS energy: 15.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -1065.964324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.964324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.698006 (E_RNA) where: Base-Base interactions energy: -793.280 where: short stacking energy: -316.293 Base-Backbone interact. energy: -0.577 local terms energy: -295.840242 where: bonds (distance) C4'-P energy: -51.737 bonds (distance) P-C4' energy: -51.189 flat angles C4'-P-C4' energy: -65.335 flat angles P-C4'-P energy: -41.562 tors. eta vs tors. theta energy: -86.018 Dist. restrs. and SS energy: 23.734 (S_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: 64 Temperature: 1.050000 Total energy: -1029.171054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.171054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.430353 (E_RNA) where: Base-Base interactions energy: -757.203 where: short stacking energy: -303.521 Base-Backbone interact. energy: -0.622 local terms energy: -284.604992 where: bonds (distance) C4'-P energy: -52.214 bonds (distance) P-C4' energy: -51.398 flat angles C4'-P-C4' energy: -52.635 flat angles P-C4'-P energy: -41.908 tors. eta vs tors. theta energy: -86.451 Dist. restrs. and SS energy: 13.259 (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: 9 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -996.264004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.264004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.660988 (E_RNA) where: Base-Base interactions energy: -729.915 where: short stacking energy: -286.181 Base-Backbone interact. energy: -0.172 local terms energy: -283.574337 where: bonds (distance) C4'-P energy: -51.725 bonds (distance) P-C4' energy: -44.852 flat angles C4'-P-C4' energy: -65.813 flat angles P-C4'-P energy: -40.822 tors. eta vs tors. theta energy: -80.363 Dist. restrs. and SS energy: 17.397 (S_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: 64 Temperature: 1.150000 Total energy: -987.647159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.647159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.287639 (E_RNA) where: Base-Base interactions energy: -713.527 where: short stacking energy: -266.584 Base-Backbone interact. energy: 4.178 local terms energy: -293.939360 where: bonds (distance) C4'-P energy: -59.394 bonds (distance) P-C4' energy: -53.184 flat angles C4'-P-C4' energy: -54.869 flat angles P-C4'-P energy: -47.865 tors. eta vs tors. theta energy: -78.627 Dist. restrs. and SS energy: 15.640 (S_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: 64 Temperature: 1.200000 Total energy: -926.651086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.651086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.269404 (E_RNA) where: Base-Base interactions energy: -688.368 where: short stacking energy: -264.713 Base-Backbone interact. energy: 5.213 local terms energy: -268.114054 where: bonds (distance) C4'-P energy: -48.400 bonds (distance) P-C4' energy: -55.572 flat angles C4'-P-C4' energy: -57.642 flat angles P-C4'-P energy: -34.206 tors. eta vs tors. theta energy: -72.294 Dist. restrs. and SS energy: 24.618 (S_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: 64 Temperature: 1.250000 Total energy: -936.924456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.924456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.916809 (E_RNA) where: Base-Base interactions energy: -698.320 where: short stacking energy: -270.265 Base-Backbone interact. energy: -0.751 local terms energy: -260.845626 where: bonds (distance) C4'-P energy: -42.385 bonds (distance) P-C4' energy: -49.006 flat angles C4'-P-C4' energy: -56.611 flat angles P-C4'-P energy: -32.616 tors. eta vs tors. theta energy: -80.227 Dist. restrs. and SS energy: 22.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -913.854392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.854392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.147171 (E_RNA) where: Base-Base interactions energy: -696.666 where: short stacking energy: -273.865 Base-Backbone interact. energy: 6.719 local terms energy: -237.199781 where: bonds (distance) C4'-P energy: -35.900 bonds (distance) P-C4' energy: -36.354 flat angles C4'-P-C4' energy: -54.754 flat angles P-C4'-P energy: -26.652 tors. eta vs tors. theta energy: -83.539 Dist. restrs. and SS energy: 13.293 (S_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: 64 Temperature: 1.350000 Total energy: -829.191423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.191423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.907130 (E_RNA) where: Base-Base interactions energy: -605.434 where: short stacking energy: -239.937 Base-Backbone interact. energy: -1.297 local terms energy: -237.175273 where: bonds (distance) C4'-P energy: -40.676 bonds (distance) P-C4' energy: -41.881 flat angles C4'-P-C4' energy: -48.849 flat angles P-C4'-P energy: -41.269 tors. eta vs tors. theta energy: -64.500 Dist. restrs. and SS energy: 14.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -1119.888337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.888337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.764438 (E_RNA) where: Base-Base interactions energy: -825.160 where: short stacking energy: -331.414 Base-Backbone interact. energy: 17.804 local terms energy: -328.408154 where: bonds (distance) C4'-P energy: -60.469 bonds (distance) P-C4' energy: -57.145 flat angles C4'-P-C4' energy: -68.932 flat angles P-C4'-P energy: -45.183 tors. eta vs tors. theta energy: -96.679 Dist. restrs. and SS energy: 15.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -1086.460075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.460075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.407344 (E_RNA) where: Base-Base interactions energy: -791.246 where: short stacking energy: -331.849 Base-Backbone interact. energy: 0.593 local terms energy: -309.754558 where: bonds (distance) C4'-P energy: -59.014 bonds (distance) P-C4' energy: -53.712 flat angles C4'-P-C4' energy: -69.477 flat angles P-C4'-P energy: -33.089 tors. eta vs tors. theta energy: -94.464 Dist. restrs. and SS energy: 13.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -1093.947426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.947426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.800920 (E_RNA) where: Base-Base interactions energy: -817.879 where: short stacking energy: -324.726 Base-Backbone interact. energy: 5.201 local terms energy: -303.123017 where: bonds (distance) C4'-P energy: -56.307 bonds (distance) P-C4' energy: -54.380 flat angles C4'-P-C4' energy: -60.756 flat angles P-C4'-P energy: -36.971 tors. eta vs tors. theta energy: -94.709 Dist. restrs. and SS energy: 21.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -1005.663195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.663195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.402710 (E_RNA) where: Base-Base interactions energy: -727.845 where: short stacking energy: -293.156 Base-Backbone interact. energy: 1.503 local terms energy: -293.061255 where: bonds (distance) C4'-P energy: -44.485 bonds (distance) P-C4' energy: -55.053 flat angles C4'-P-C4' energy: -64.530 flat angles P-C4'-P energy: -44.929 tors. eta vs tors. theta energy: -84.064 Dist. restrs. and SS energy: 13.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -1011.730621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.730621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.077436 (E_RNA) where: Base-Base interactions energy: -729.338 where: short stacking energy: -319.088 Base-Backbone interact. energy: -0.476 local terms energy: -296.262993 where: bonds (distance) C4'-P energy: -46.043 bonds (distance) P-C4' energy: -51.278 flat angles C4'-P-C4' energy: -61.777 flat angles P-C4'-P energy: -46.878 tors. eta vs tors. theta energy: -90.288 Dist. restrs. and SS energy: 14.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -941.221674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.221674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.956616 (E_RNA) where: Base-Base interactions energy: -702.361 where: short stacking energy: -283.034 Base-Backbone interact. energy: 4.906 local terms energy: -265.501928 where: bonds (distance) C4'-P energy: -43.277 bonds (distance) P-C4' energy: -56.653 flat angles C4'-P-C4' energy: -58.502 flat angles P-C4'-P energy: -33.344 tors. eta vs tors. theta energy: -73.725 Dist. restrs. and SS energy: 21.735 (S_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: 65 Temperature: 1.200000 Total energy: -948.419105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.419105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.782637 (E_RNA) where: Base-Base interactions energy: -694.490 where: short stacking energy: -264.983 Base-Backbone interact. energy: 1.301 local terms energy: -269.593622 where: bonds (distance) C4'-P energy: -52.729 bonds (distance) P-C4' energy: -42.634 flat angles C4'-P-C4' energy: -58.296 flat angles P-C4'-P energy: -44.100 tors. eta vs tors. theta energy: -71.834 Dist. restrs. and SS energy: 14.364 (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: 65 Temperature: 1.250000 Total energy: -939.609710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.609710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.856785 (E_RNA) where: Base-Base interactions energy: -695.612 where: short stacking energy: -270.639 Base-Backbone interact. energy: 5.070 local terms energy: -273.315151 where: bonds (distance) C4'-P energy: -53.835 bonds (distance) P-C4' energy: -53.399 flat angles C4'-P-C4' energy: -52.658 flat angles P-C4'-P energy: -35.442 tors. eta vs tors. theta energy: -77.981 Dist. restrs. and SS energy: 24.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -896.751831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.751831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.888903 (E_RNA) where: Base-Base interactions energy: -680.227 where: short stacking energy: -277.567 Base-Backbone interact. energy: 0.936 local terms energy: -234.596979 where: bonds (distance) C4'-P energy: -32.648 bonds (distance) P-C4' energy: -51.161 flat angles C4'-P-C4' energy: -49.459 flat angles P-C4'-P energy: -30.356 tors. eta vs tors. theta energy: -70.974 Dist. restrs. and SS energy: 17.137 (S_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: 65 Temperature: 1.350000 Total energy: -807.382802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.382802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.367517 (E_RNA) where: Base-Base interactions energy: -571.903 where: short stacking energy: -243.363 Base-Backbone interact. energy: -1.547 local terms energy: -245.917477 where: bonds (distance) C4'-P energy: -51.246 bonds (distance) P-C4' energy: -44.780 flat angles C4'-P-C4' energy: -54.166 flat angles P-C4'-P energy: -37.959 tors. eta vs tors. theta energy: -57.766 Dist. restrs. and SS energy: 11.985 (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: 1 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -1134.417852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.417852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.764371 (E_RNA) where: Base-Base interactions energy: -833.292 where: short stacking energy: -338.959 Base-Backbone interact. energy: 3.908 local terms energy: -320.380683 where: bonds (distance) C4'-P energy: -58.947 bonds (distance) P-C4' energy: -58.558 flat angles C4'-P-C4' energy: -59.345 flat angles P-C4'-P energy: -44.721 tors. eta vs tors. theta energy: -98.809 Dist. restrs. and SS energy: 15.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -1068.595290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.595290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.506223 (E_RNA) where: Base-Base interactions energy: -769.185 where: short stacking energy: -315.777 Base-Backbone interact. energy: -0.638 local terms energy: -313.683015 where: bonds (distance) C4'-P energy: -62.180 bonds (distance) P-C4' energy: -54.940 flat angles C4'-P-C4' energy: -61.563 flat angles P-C4'-P energy: -45.818 tors. eta vs tors. theta energy: -89.182 Dist. restrs. and SS energy: 14.911 (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: 3 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -1077.447987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.447987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.009748 (E_RNA) where: Base-Base interactions energy: -806.827 where: short stacking energy: -312.137 Base-Backbone interact. energy: 5.203 local terms energy: -296.385993 where: bonds (distance) C4'-P energy: -47.054 bonds (distance) P-C4' energy: -53.270 flat angles C4'-P-C4' energy: -62.196 flat angles P-C4'-P energy: -41.793 tors. eta vs tors. theta energy: -92.073 Dist. restrs. and SS energy: 20.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -1008.846217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.846217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.583340 (E_RNA) where: Base-Base interactions energy: -735.178 where: short stacking energy: -304.124 Base-Backbone interact. energy: 3.638 local terms energy: -293.042901 where: bonds (distance) C4'-P energy: -52.136 bonds (distance) P-C4' energy: -56.134 flat angles C4'-P-C4' energy: -56.463 flat angles P-C4'-P energy: -42.271 tors. eta vs tors. theta energy: -86.039 Dist. restrs. and SS energy: 15.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -1003.773475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.773475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.922800 (E_RNA) where: Base-Base interactions energy: -737.423 where: short stacking energy: -301.030 Base-Backbone interact. energy: -0.785 local terms energy: -282.715401 where: bonds (distance) C4'-P energy: -45.878 bonds (distance) P-C4' energy: -47.668 flat angles C4'-P-C4' energy: -62.494 flat angles P-C4'-P energy: -38.267 tors. eta vs tors. theta energy: -88.408 Dist. restrs. and SS energy: 17.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -945.845799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.845799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.642617 (E_RNA) where: Base-Base interactions energy: -690.295 where: short stacking energy: -287.185 Base-Backbone interact. energy: -1.893 local terms energy: -277.455161 where: bonds (distance) C4'-P energy: -35.729 bonds (distance) P-C4' energy: -50.620 flat angles C4'-P-C4' energy: -67.994 flat angles P-C4'-P energy: -34.318 tors. eta vs tors. theta energy: -88.794 Dist. restrs. and SS energy: 23.797 (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: 66 Temperature: 1.200000 Total energy: -942.626244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.626244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.692582 (E_RNA) where: Base-Base interactions energy: -711.245 where: short stacking energy: -294.486 Base-Backbone interact. energy: 0.466 local terms energy: -247.913366 where: bonds (distance) C4'-P energy: -37.765 bonds (distance) P-C4' energy: -46.377 flat angles C4'-P-C4' energy: -52.531 flat angles P-C4'-P energy: -26.448 tors. eta vs tors. theta energy: -84.791 Dist. restrs. and SS energy: 16.066 (S_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: 66 Temperature: 1.250000 Total energy: -912.228177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.228177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.725002 (E_RNA) where: Base-Base interactions energy: -674.963 where: short stacking energy: -268.771 Base-Backbone interact. energy: 8.013 local terms energy: -265.774252 where: bonds (distance) C4'-P energy: -42.799 bonds (distance) P-C4' energy: -46.731 flat angles C4'-P-C4' energy: -59.606 flat angles P-C4'-P energy: -40.586 tors. eta vs tors. theta energy: -76.053 Dist. restrs. and SS energy: 20.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -881.650062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.650062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.602137 (E_RNA) where: Base-Base interactions energy: -655.339 where: short stacking energy: -256.674 Base-Backbone interact. energy: 3.713 local terms energy: -247.975911 where: bonds (distance) C4'-P energy: -43.090 bonds (distance) P-C4' energy: -39.736 flat angles C4'-P-C4' energy: -51.980 flat angles P-C4'-P energy: -34.823 tors. eta vs tors. theta energy: -78.347 Dist. restrs. and SS energy: 17.952 (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: 6 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -809.176755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.176755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.115665 (E_RNA) where: Base-Base interactions energy: -583.273 where: short stacking energy: -237.961 Base-Backbone interact. energy: 1.011 local terms energy: -241.853702 where: bonds (distance) C4'-P energy: -31.279 bonds (distance) P-C4' energy: -55.517 flat angles C4'-P-C4' energy: -57.420 flat angles P-C4'-P energy: -29.488 tors. eta vs tors. theta energy: -68.150 Dist. restrs. and SS energy: 14.939 (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: 1 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -1152.148238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.148238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1165.722521 (E_RNA) where: Base-Base interactions energy: -839.426 where: short stacking energy: -341.633 Base-Backbone interact. energy: 4.361 local terms energy: -330.657421 where: bonds (distance) C4'-P energy: -56.787 bonds (distance) P-C4' energy: -55.804 flat angles C4'-P-C4' energy: -68.379 flat angles P-C4'-P energy: -52.819 tors. eta vs tors. theta energy: -96.868 Dist. restrs. and SS energy: 13.574 (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: 67 Temperature: 0.950000 Total energy: -1093.605605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.605605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.976403 (E_RNA) where: Base-Base interactions energy: -803.247 where: short stacking energy: -322.328 Base-Backbone interact. energy: -1.520 local terms energy: -312.209581 where: bonds (distance) C4'-P energy: -54.027 bonds (distance) P-C4' energy: -59.959 flat angles C4'-P-C4' energy: -62.077 flat angles P-C4'-P energy: -48.868 tors. eta vs tors. theta energy: -87.279 Dist. restrs. and SS energy: 23.371 (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: 4 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -1057.492160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.492160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.539587 (E_RNA) where: Base-Base interactions energy: -771.058 where: short stacking energy: -315.839 Base-Backbone interact. energy: -1.100 local terms energy: -300.382321 where: bonds (distance) C4'-P energy: -49.895 bonds (distance) P-C4' energy: -56.877 flat angles C4'-P-C4' energy: -63.881 flat angles P-C4'-P energy: -41.177 tors. eta vs tors. theta energy: -88.552 Dist. restrs. and SS energy: 15.047 (S_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: 67 Temperature: 1.050000 Total energy: -1036.456953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.456953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.846895 (E_RNA) where: Base-Base interactions energy: -766.274 where: short stacking energy: -314.687 Base-Backbone interact. energy: -1.301 local terms energy: -284.271727 where: bonds (distance) C4'-P energy: -51.673 bonds (distance) P-C4' energy: -53.134 flat angles C4'-P-C4' energy: -51.131 flat angles P-C4'-P energy: -38.310 tors. eta vs tors. theta energy: -90.024 Dist. restrs. and SS energy: 15.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -1008.099690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.099690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.885271 (E_RNA) where: Base-Base interactions energy: -720.846 where: short stacking energy: -290.473 Base-Backbone interact. energy: 5.365 local terms energy: -304.403630 where: bonds (distance) C4'-P energy: -45.722 bonds (distance) P-C4' energy: -59.125 flat angles C4'-P-C4' energy: -64.779 flat angles P-C4'-P energy: -49.354 tors. eta vs tors. theta energy: -85.423 Dist. restrs. and SS energy: 11.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -989.858512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.858512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.717464 (E_RNA) where: Base-Base interactions energy: -723.754 where: short stacking energy: -292.614 Base-Backbone interact. energy: 4.512 local terms energy: -287.475628 where: bonds (distance) C4'-P energy: -52.261 bonds (distance) P-C4' energy: -53.907 flat angles C4'-P-C4' energy: -59.711 flat angles P-C4'-P energy: -40.201 tors. eta vs tors. theta energy: -81.396 Dist. restrs. and SS energy: 16.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -931.000178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.000178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.193019 (E_RNA) where: Base-Base interactions energy: -662.838 where: short stacking energy: -276.665 Base-Backbone interact. energy: 1.015 local terms energy: -288.370575 where: bonds (distance) C4'-P energy: -47.144 bonds (distance) P-C4' energy: -54.083 flat angles C4'-P-C4' energy: -64.898 flat angles P-C4'-P energy: -38.559 tors. eta vs tors. theta energy: -83.687 Dist. restrs. and SS energy: 19.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -948.790974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.790974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.043606 (E_RNA) where: Base-Base interactions energy: -700.641 where: short stacking energy: -277.076 Base-Backbone interact. energy: 4.615 local terms energy: -272.017760 where: bonds (distance) C4'-P energy: -55.157 bonds (distance) P-C4' energy: -47.530 flat angles C4'-P-C4' energy: -56.558 flat angles P-C4'-P energy: -32.933 tors. eta vs tors. theta energy: -79.840 Dist. restrs. and SS energy: 19.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -889.435757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.435757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.655496 (E_RNA) where: Base-Base interactions energy: -657.075 where: short stacking energy: -257.853 Base-Backbone interact. energy: 1.053 local terms energy: -244.634434 where: bonds (distance) C4'-P energy: -48.429 bonds (distance) P-C4' energy: -50.311 flat angles C4'-P-C4' energy: -49.169 flat angles P-C4'-P energy: -34.642 tors. eta vs tors. theta energy: -62.083 Dist. restrs. and SS energy: 11.220 (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: 6 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -805.255854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.255854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.867397 (E_RNA) where: Base-Base interactions energy: -584.320 where: short stacking energy: -234.910 Base-Backbone interact. energy: -0.120 local terms energy: -236.427162 where: bonds (distance) C4'-P energy: -38.583 bonds (distance) P-C4' energy: -52.960 flat angles C4'-P-C4' energy: -50.468 flat angles P-C4'-P energy: -31.073 tors. eta vs tors. theta energy: -63.343 Dist. restrs. and SS energy: 15.612 (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: 1 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -1115.515482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.515482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.738921 (E_RNA) where: Base-Base interactions energy: -796.062 where: short stacking energy: -321.965 Base-Backbone interact. energy: -0.558 local terms energy: -334.119708 where: bonds (distance) C4'-P energy: -59.914 bonds (distance) P-C4' energy: -66.041 flat angles C4'-P-C4' energy: -68.021 flat angles P-C4'-P energy: -50.800 tors. eta vs tors. theta energy: -89.344 Dist. restrs. and SS energy: 15.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -1103.759641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.759641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.968008 (E_RNA) where: Base-Base interactions energy: -814.103 where: short stacking energy: -333.193 Base-Backbone interact. energy: 5.645 local terms energy: -315.509807 where: bonds (distance) C4'-P energy: -46.511 bonds (distance) P-C4' energy: -57.437 flat angles C4'-P-C4' energy: -69.332 flat angles P-C4'-P energy: -50.219 tors. eta vs tors. theta energy: -92.011 Dist. restrs. and SS energy: 20.208 (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: 4 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -1047.957209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.957209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.366859 (E_RNA) where: Base-Base interactions energy: -755.190 where: short stacking energy: -310.399 Base-Backbone interact. energy: -2.311 local terms energy: -305.865799 where: bonds (distance) C4'-P energy: -64.145 bonds (distance) P-C4' energy: -49.357 flat angles C4'-P-C4' energy: -65.908 flat angles P-C4'-P energy: -38.626 tors. eta vs tors. theta energy: -87.830 Dist. restrs. and SS energy: 15.410 (S_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: 68 Temperature: 1.050000 Total energy: -1044.033634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.033634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.657220 (E_RNA) where: Base-Base interactions energy: -764.034 where: short stacking energy: -316.870 Base-Backbone interact. energy: 0.708 local terms energy: -297.331719 where: bonds (distance) C4'-P energy: -55.855 bonds (distance) P-C4' energy: -44.288 flat angles C4'-P-C4' energy: -63.621 flat angles P-C4'-P energy: -40.374 tors. eta vs tors. theta energy: -93.194 Dist. restrs. and SS energy: 16.624 (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: 9 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -1001.250322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.250322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.058878 (E_RNA) where: Base-Base interactions energy: -734.553 where: short stacking energy: -297.531 Base-Backbone interact. energy: 4.697 local terms energy: -286.203248 where: bonds (distance) C4'-P energy: -46.736 bonds (distance) P-C4' energy: -56.210 flat angles C4'-P-C4' energy: -54.875 flat angles P-C4'-P energy: -41.024 tors. eta vs tors. theta energy: -87.357 Dist. restrs. and SS energy: 14.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -957.577652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.577652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.763755 (E_RNA) where: Base-Base interactions energy: -706.871 where: short stacking energy: -282.654 Base-Backbone interact. energy: 1.876 local terms energy: -267.768281 where: bonds (distance) C4'-P energy: -49.421 bonds (distance) P-C4' energy: -56.833 flat angles C4'-P-C4' energy: -49.692 flat angles P-C4'-P energy: -29.209 tors. eta vs tors. theta energy: -82.614 Dist. restrs. and SS energy: 15.186 (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: 68 Temperature: 1.200000 Total energy: -960.262468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.262468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.887076 (E_RNA) where: Base-Base interactions energy: -724.726 where: short stacking energy: -292.465 Base-Backbone interact. energy: 4.529 local terms energy: -256.690616 where: bonds (distance) C4'-P energy: -42.363 bonds (distance) P-C4' energy: -51.370 flat angles C4'-P-C4' energy: -50.163 flat angles P-C4'-P energy: -34.630 tors. eta vs tors. theta energy: -78.164 Dist. restrs. and SS energy: 16.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -896.618314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.618314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.190049 (E_RNA) where: Base-Base interactions energy: -663.380 where: short stacking energy: -264.488 Base-Backbone interact. energy: 6.165 local terms energy: -258.974141 where: bonds (distance) C4'-P energy: -41.296 bonds (distance) P-C4' energy: -52.378 flat angles C4'-P-C4' energy: -47.418 flat angles P-C4'-P energy: -36.648 tors. eta vs tors. theta energy: -81.234 Dist. restrs. and SS energy: 19.572 (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: 6 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -843.634031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.634031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.744818 (E_RNA) where: Base-Base interactions energy: -630.847 where: short stacking energy: -255.271 Base-Backbone interact. energy: -0.491 local terms energy: -222.406577 where: bonds (distance) C4'-P energy: -33.550 bonds (distance) P-C4' energy: -34.326 flat angles C4'-P-C4' energy: -57.232 flat angles P-C4'-P energy: -36.614 tors. eta vs tors. theta energy: -60.684 Dist. restrs. and SS energy: 10.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -843.545748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.545748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.415039 (E_RNA) where: Base-Base interactions energy: -618.351 where: short stacking energy: -228.743 Base-Backbone interact. energy: 1.171 local terms energy: -241.235265 where: bonds (distance) C4'-P energy: -42.563 bonds (distance) P-C4' energy: -52.974 flat angles C4'-P-C4' energy: -59.000 flat angles P-C4'-P energy: -31.921 tors. eta vs tors. theta energy: -54.778 Dist. restrs. and SS energy: 14.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -1129.718167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.718167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.841698 (E_RNA) where: Base-Base interactions energy: -819.667 where: short stacking energy: -337.962 Base-Backbone interact. energy: 10.078 local terms energy: -333.252064 where: bonds (distance) C4'-P energy: -56.942 bonds (distance) P-C4' energy: -58.807 flat angles C4'-P-C4' energy: -74.736 flat angles P-C4'-P energy: -48.565 tors. eta vs tors. theta energy: -94.202 Dist. restrs. and SS energy: 13.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -1115.064392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.064392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.198188 (E_RNA) where: Base-Base interactions energy: -822.065 where: short stacking energy: -313.843 Base-Backbone interact. energy: 4.782 local terms energy: -318.915104 where: bonds (distance) C4'-P energy: -62.083 bonds (distance) P-C4' energy: -58.142 flat angles C4'-P-C4' energy: -65.850 flat angles P-C4'-P energy: -43.271 tors. eta vs tors. theta energy: -89.569 Dist. restrs. and SS energy: 21.134 (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: 4 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -1059.619939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.619939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.708591 (E_RNA) where: Base-Base interactions energy: -774.960 where: short stacking energy: -320.804 Base-Backbone interact. energy: -2.704 local terms energy: -295.044521 where: bonds (distance) C4'-P energy: -55.559 bonds (distance) P-C4' energy: -48.328 flat angles C4'-P-C4' energy: -65.678 flat angles P-C4'-P energy: -35.325 tors. eta vs tors. theta energy: -90.155 Dist. restrs. and SS energy: 13.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -1047.468433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.468433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.513704 (E_RNA) where: Base-Base interactions energy: -746.425 where: short stacking energy: -306.205 Base-Backbone interact. energy: -2.779 local terms energy: -314.309565 where: bonds (distance) C4'-P energy: -54.429 bonds (distance) P-C4' energy: -52.620 flat angles C4'-P-C4' energy: -66.684 flat angles P-C4'-P energy: -46.735 tors. eta vs tors. theta energy: -93.842 Dist. restrs. and SS energy: 16.045 (S_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: 69 Temperature: 1.100000 Total energy: -1003.079777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.079777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.295227 (E_RNA) where: Base-Base interactions energy: -731.392 where: short stacking energy: -303.468 Base-Backbone interact. energy: 4.960 local terms energy: -294.863602 where: bonds (distance) C4'-P energy: -59.600 bonds (distance) P-C4' energy: -50.991 flat angles C4'-P-C4' energy: -61.534 flat angles P-C4'-P energy: -37.503 tors. eta vs tors. theta energy: -85.235 Dist. restrs. and SS energy: 18.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -992.516537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.516537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.502077 (E_RNA) where: Base-Base interactions energy: -726.642 where: short stacking energy: -301.322 Base-Backbone interact. energy: -1.750 local terms energy: -284.110000 where: bonds (distance) C4'-P energy: -52.922 bonds (distance) P-C4' energy: -48.388 flat angles C4'-P-C4' energy: -62.261 flat angles P-C4'-P energy: -38.330 tors. eta vs tors. theta energy: -82.208 Dist. restrs. and SS energy: 19.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -973.192691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.192691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.936414 (E_RNA) where: Base-Base interactions energy: -699.416 where: short stacking energy: -296.164 Base-Backbone interact. energy: 1.633 local terms energy: -292.154176 where: bonds (distance) C4'-P energy: -59.315 bonds (distance) P-C4' energy: -54.719 flat angles C4'-P-C4' energy: -62.857 flat angles P-C4'-P energy: -35.283 tors. eta vs tors. theta energy: -79.980 Dist. restrs. and SS energy: 16.744 (S_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: -914.956726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.956726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.522270 (E_RNA) where: Base-Base interactions energy: -672.444 where: short stacking energy: -272.599 Base-Backbone interact. energy: 5.342 local terms energy: -268.420864 where: bonds (distance) C4'-P energy: -46.988 bonds (distance) P-C4' energy: -43.849 flat angles C4'-P-C4' energy: -50.783 flat angles P-C4'-P energy: -45.316 tors. eta vs tors. theta energy: -81.485 Dist. restrs. and SS energy: 20.566 (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: 69 Temperature: 1.300000 Total energy: -800.510233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.510233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.624299 (E_RNA) where: Base-Base interactions energy: -575.540 where: short stacking energy: -217.087 Base-Backbone interact. energy: 0.194 local terms energy: -235.278267 where: bonds (distance) C4'-P energy: -47.454 bonds (distance) P-C4' energy: -49.533 flat angles C4'-P-C4' energy: -51.139 flat angles P-C4'-P energy: -28.366 tors. eta vs tors. theta energy: -58.787 Dist. restrs. and SS energy: 10.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -841.526008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.526008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.409374 (E_RNA) where: Base-Base interactions energy: -616.137 where: short stacking energy: -236.128 Base-Backbone interact. energy: -0.162 local terms energy: -238.110553 where: bonds (distance) C4'-P energy: -39.014 bonds (distance) P-C4' energy: -46.817 flat angles C4'-P-C4' energy: -51.918 flat angles P-C4'-P energy: -32.654 tors. eta vs tors. theta energy: -67.707 Dist. restrs. and SS energy: 12.883 (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: 3 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -1123.647983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.647983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.910286 (E_RNA) where: Base-Base interactions energy: -823.595 where: short stacking energy: -320.872 Base-Backbone interact. energy: 0.799 local terms energy: -323.114500 where: bonds (distance) C4'-P energy: -58.634 bonds (distance) P-C4' energy: -54.090 flat angles C4'-P-C4' energy: -69.816 flat angles P-C4'-P energy: -47.636 tors. eta vs tors. theta energy: -92.938 Dist. restrs. and SS energy: 22.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -1114.500106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.500106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.550367 (E_RNA) where: Base-Base interactions energy: -810.539 where: short stacking energy: -333.507 Base-Backbone interact. energy: -1.205 local terms energy: -318.806095 where: bonds (distance) C4'-P energy: -60.400 bonds (distance) P-C4' energy: -55.354 flat angles C4'-P-C4' energy: -65.040 flat angles P-C4'-P energy: -44.659 tors. eta vs tors. theta energy: -93.354 Dist. restrs. and SS energy: 16.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -1065.219732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.219732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.023963 (E_RNA) where: Base-Base interactions energy: -772.665 where: short stacking energy: -322.311 Base-Backbone interact. energy: -1.119 local terms energy: -307.239968 where: bonds (distance) C4'-P energy: -52.548 bonds (distance) P-C4' energy: -55.502 flat angles C4'-P-C4' energy: -60.525 flat angles P-C4'-P energy: -44.670 tors. eta vs tors. theta energy: -93.996 Dist. restrs. and SS energy: 15.804 (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: 4 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -1041.774027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.774027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.896886 (E_RNA) where: Base-Base interactions energy: -760.464 where: short stacking energy: -309.133 Base-Backbone interact. energy: 1.294 local terms energy: -299.727525 where: bonds (distance) C4'-P energy: -47.711 bonds (distance) P-C4' energy: -58.508 flat angles C4'-P-C4' energy: -66.783 flat angles P-C4'-P energy: -38.201 tors. eta vs tors. theta energy: -88.524 Dist. restrs. and SS energy: 17.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -998.474153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.474153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.235047 (E_RNA) where: Base-Base interactions energy: -730.307 where: short stacking energy: -289.784 Base-Backbone interact. energy: -1.313 local terms energy: -283.614737 where: bonds (distance) C4'-P energy: -55.984 bonds (distance) P-C4' energy: -48.042 flat angles C4'-P-C4' energy: -58.267 flat angles P-C4'-P energy: -36.578 tors. eta vs tors. theta energy: -84.743 Dist. restrs. and SS energy: 16.761 (S_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: 70 Temperature: 1.150000 Total energy: -974.355000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.355000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.969109 (E_RNA) where: Base-Base interactions energy: -716.924 where: short stacking energy: -302.294 Base-Backbone interact. energy: 0.647 local terms energy: -271.692090 where: bonds (distance) C4'-P energy: -56.533 bonds (distance) P-C4' energy: -44.249 flat angles C4'-P-C4' energy: -59.371 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -87.706 Dist. restrs. and SS energy: 13.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -983.730169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.730169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.508191 (E_RNA) where: Base-Base interactions energy: -722.271 where: short stacking energy: -295.450 Base-Backbone interact. energy: -0.798 local terms energy: -278.439368 where: bonds (distance) C4'-P energy: -36.465 bonds (distance) P-C4' energy: -52.459 flat angles C4'-P-C4' energy: -68.777 flat angles P-C4'-P energy: -38.685 tors. eta vs tors. theta energy: -82.053 Dist. restrs. and SS energy: 17.778 (S_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: -896.216648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.216648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.324193 (E_RNA) where: Base-Base interactions energy: -651.687 where: short stacking energy: -271.705 Base-Backbone interact. energy: -0.503 local terms energy: -270.133780 where: bonds (distance) C4'-P energy: -48.935 bonds (distance) P-C4' energy: -48.049 flat angles C4'-P-C4' energy: -54.829 flat angles P-C4'-P energy: -35.316 tors. eta vs tors. theta energy: -83.005 Dist. restrs. and SS energy: 26.108 (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: 8 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -896.853160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.853160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.305168 (E_RNA) where: Base-Base interactions energy: -687.461 where: short stacking energy: -271.886 Base-Backbone interact. energy: -1.435 local terms energy: -221.409108 where: bonds (distance) C4'-P energy: -29.880 bonds (distance) P-C4' energy: -24.642 flat angles C4'-P-C4' energy: -56.997 flat angles P-C4'-P energy: -37.201 tors. eta vs tors. theta energy: -72.690 Dist. restrs. and SS energy: 13.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -785.016687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.016687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.830446 (E_RNA) where: Base-Base interactions energy: -569.936 where: short stacking energy: -216.846 Base-Backbone interact. energy: -0.183 local terms energy: -228.710569 where: bonds (distance) C4'-P energy: -48.898 bonds (distance) P-C4' energy: -43.229 flat angles C4'-P-C4' energy: -48.329 flat angles P-C4'-P energy: -30.019 tors. eta vs tors. theta energy: -58.236 Dist. restrs. and SS energy: 13.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -1136.029126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.029126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.551368 (E_RNA) where: Base-Base interactions energy: -819.206 where: short stacking energy: -329.789 Base-Backbone interact. energy: -0.533 local terms energy: -336.811693 where: bonds (distance) C4'-P energy: -59.421 bonds (distance) P-C4' energy: -57.075 flat angles C4'-P-C4' energy: -71.621 flat angles P-C4'-P energy: -49.461 tors. eta vs tors. theta energy: -99.234 Dist. restrs. and SS energy: 20.522 (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: 1 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -1120.419778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.419778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.104199 (E_RNA) where: Base-Base interactions energy: -811.044 where: short stacking energy: -320.858 Base-Backbone interact. energy: 1.879 local terms energy: -325.938944 where: bonds (distance) C4'-P energy: -57.472 bonds (distance) P-C4' energy: -56.143 flat angles C4'-P-C4' energy: -74.283 flat angles P-C4'-P energy: -43.457 tors. eta vs tors. theta energy: -94.584 Dist. restrs. and SS energy: 14.684 (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: 10 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -1053.334116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.334116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.291385 (E_RNA) where: Base-Base interactions energy: -759.990 where: short stacking energy: -302.511 Base-Backbone interact. energy: 0.136 local terms energy: -303.437796 where: bonds (distance) C4'-P energy: -49.522 bonds (distance) P-C4' energy: -63.758 flat angles C4'-P-C4' energy: -71.260 flat angles P-C4'-P energy: -33.115 tors. eta vs tors. theta energy: -85.783 Dist. restrs. and SS energy: 9.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -1020.281933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.281933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.581695 (E_RNA) where: Base-Base interactions energy: -754.095 where: short stacking energy: -301.987 Base-Backbone interact. energy: 1.167 local terms energy: -280.654309 where: bonds (distance) C4'-P energy: -43.730 bonds (distance) P-C4' energy: -55.579 flat angles C4'-P-C4' energy: -57.187 flat angles P-C4'-P energy: -42.201 tors. eta vs tors. theta energy: -81.958 Dist. restrs. and SS energy: 13.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -994.644358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.644358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.044285 (E_RNA) where: Base-Base interactions energy: -736.706 where: short stacking energy: -306.239 Base-Backbone interact. energy: 0.176 local terms energy: -278.514375 where: bonds (distance) C4'-P energy: -49.713 bonds (distance) P-C4' energy: -50.221 flat angles C4'-P-C4' energy: -65.013 flat angles P-C4'-P energy: -28.917 tors. eta vs tors. theta energy: -84.651 Dist. restrs. and SS energy: 20.400 (S_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: 71 Temperature: 1.150000 Total energy: -999.263666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.263666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.268448 (E_RNA) where: Base-Base interactions energy: -739.406 where: short stacking energy: -295.146 Base-Backbone interact. energy: 0.056 local terms energy: -274.918124 where: bonds (distance) C4'-P energy: -47.600 bonds (distance) P-C4' energy: -44.961 flat angles C4'-P-C4' energy: -60.260 flat angles P-C4'-P energy: -39.634 tors. eta vs tors. theta energy: -82.463 Dist. restrs. and SS energy: 15.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -968.494351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.494351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.210520 (E_RNA) where: Base-Base interactions energy: -721.203 where: short stacking energy: -270.497 Base-Backbone interact. energy: 4.971 local terms energy: -267.979086 where: bonds (distance) C4'-P energy: -51.912 bonds (distance) P-C4' energy: -50.780 flat angles C4'-P-C4' energy: -43.721 flat angles P-C4'-P energy: -44.721 tors. eta vs tors. theta energy: -76.845 Dist. restrs. and SS energy: 15.716 (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: 7 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -907.641888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.641888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.865080 (E_RNA) where: Base-Base interactions energy: -669.485 where: short stacking energy: -281.949 Base-Backbone interact. energy: 2.735 local terms energy: -264.115321 where: bonds (distance) C4'-P energy: -39.849 bonds (distance) P-C4' energy: -46.252 flat angles C4'-P-C4' energy: -59.990 flat angles P-C4'-P energy: -36.290 tors. eta vs tors. theta energy: -81.734 Dist. restrs. and SS energy: 23.223 (S_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: 71 Temperature: 1.300000 Total energy: -896.119409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.119409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.623094 (E_RNA) where: Base-Base interactions energy: -659.256 where: short stacking energy: -254.573 Base-Backbone interact. energy: -1.111 local terms energy: -254.255764 where: bonds (distance) C4'-P energy: -44.334 bonds (distance) P-C4' energy: -38.188 flat angles C4'-P-C4' energy: -58.617 flat angles P-C4'-P energy: -44.830 tors. eta vs tors. theta energy: -68.286 Dist. restrs. and SS energy: 18.504 (S_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: 71 Temperature: 1.350000 Total energy: -805.518742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.518742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.635688 (E_RNA) where: Base-Base interactions energy: -580.270 where: short stacking energy: -233.292 Base-Backbone interact. energy: 1.786 local terms energy: -247.151527 where: bonds (distance) C4'-P energy: -48.826 bonds (distance) P-C4' energy: -43.775 flat angles C4'-P-C4' energy: -61.007 flat angles P-C4'-P energy: -34.771 tors. eta vs tors. theta energy: -58.772 Dist. restrs. and SS energy: 20.117 (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: 1 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -1127.394100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.394100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.738182 (E_RNA) where: Base-Base interactions energy: -820.040 where: short stacking energy: -336.159 Base-Backbone interact. energy: 0.579 local terms energy: -322.277247 where: bonds (distance) C4'-P energy: -61.142 bonds (distance) P-C4' energy: -48.971 flat angles C4'-P-C4' energy: -66.888 flat angles P-C4'-P energy: -48.104 tors. eta vs tors. theta energy: -97.172 Dist. restrs. and SS energy: 14.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -1110.118200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.118200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.370739 (E_RNA) where: Base-Base interactions energy: -818.608 where: short stacking energy: -324.791 Base-Backbone interact. energy: -0.431 local terms energy: -312.331574 where: bonds (distance) C4'-P energy: -51.581 bonds (distance) P-C4' energy: -56.670 flat angles C4'-P-C4' energy: -68.174 flat angles P-C4'-P energy: -43.276 tors. eta vs tors. theta energy: -92.630 Dist. restrs. and SS energy: 21.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -1063.279215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.279215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.833890 (E_RNA) where: Base-Base interactions energy: -779.435 where: short stacking energy: -323.886 Base-Backbone interact. energy: 0.277 local terms energy: -300.675949 where: bonds (distance) C4'-P energy: -50.326 bonds (distance) P-C4' energy: -56.547 flat angles C4'-P-C4' energy: -66.734 flat angles P-C4'-P energy: -38.774 tors. eta vs tors. theta energy: -88.294 Dist. restrs. and SS energy: 16.555 (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: 10 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -1042.920380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.920380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.328350 (E_RNA) where: Base-Base interactions energy: -752.637 where: short stacking energy: -301.199 Base-Backbone interact. energy: 0.575 local terms energy: -308.266448 where: bonds (distance) C4'-P energy: -58.268 bonds (distance) P-C4' energy: -53.938 flat angles C4'-P-C4' energy: -62.076 flat angles P-C4'-P energy: -44.741 tors. eta vs tors. theta energy: -89.243 Dist. restrs. and SS energy: 17.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -998.876338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.876338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.532413 (E_RNA) where: Base-Base interactions energy: -735.837 where: short stacking energy: -293.945 Base-Backbone interact. energy: 1.606 local terms energy: -283.300771 where: bonds (distance) C4'-P energy: -45.214 bonds (distance) P-C4' energy: -56.107 flat angles C4'-P-C4' energy: -51.444 flat angles P-C4'-P energy: -40.048 tors. eta vs tors. theta energy: -90.488 Dist. restrs. and SS energy: 18.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -1006.840239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.840239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.577800 (E_RNA) where: Base-Base interactions energy: -747.802 where: short stacking energy: -301.766 Base-Backbone interact. energy: 0.797 local terms energy: -277.572890 where: bonds (distance) C4'-P energy: -42.000 bonds (distance) P-C4' energy: -39.838 flat angles C4'-P-C4' energy: -62.148 flat angles P-C4'-P energy: -46.814 tors. eta vs tors. theta energy: -86.773 Dist. restrs. and SS energy: 17.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -888.053226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.053226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.048806 (E_RNA) where: Base-Base interactions energy: -664.169 where: short stacking energy: -263.733 Base-Backbone interact. energy: 8.536 local terms energy: -255.415419 where: bonds (distance) C4'-P energy: -51.579 bonds (distance) P-C4' energy: -43.544 flat angles C4'-P-C4' energy: -48.851 flat angles P-C4'-P energy: -39.666 tors. eta vs tors. theta energy: -71.775 Dist. restrs. and SS energy: 22.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -942.657943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.657943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.225896 (E_RNA) where: Base-Base interactions energy: -691.145 where: short stacking energy: -280.674 Base-Backbone interact. energy: 2.133 local terms energy: -269.213936 where: bonds (distance) C4'-P energy: -35.673 bonds (distance) P-C4' energy: -48.071 flat angles C4'-P-C4' energy: -62.348 flat angles P-C4'-P energy: -40.792 tors. eta vs tors. theta energy: -82.331 Dist. restrs. and SS energy: 15.568 (S_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: 72 Temperature: 1.300000 Total energy: -898.709880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.709880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.470995 (E_RNA) where: Base-Base interactions energy: -685.088 where: short stacking energy: -265.462 Base-Backbone interact. energy: 3.748 local terms energy: -232.130386 where: bonds (distance) C4'-P energy: -46.568 bonds (distance) P-C4' energy: -44.127 flat angles C4'-P-C4' energy: -46.651 flat angles P-C4'-P energy: -21.303 tors. eta vs tors. theta energy: -73.481 Dist. restrs. and SS energy: 14.761 (S_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: 72 Temperature: 1.350000 Total energy: -774.295692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.295692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.991153 (E_RNA) where: Base-Base interactions energy: -557.987 where: short stacking energy: -209.742 Base-Backbone interact. energy: 0.172 local terms energy: -229.176664 where: bonds (distance) C4'-P energy: -44.257 bonds (distance) P-C4' energy: -47.753 flat angles C4'-P-C4' energy: -50.081 flat angles P-C4'-P energy: -30.053 tors. eta vs tors. theta energy: -57.032 Dist. restrs. and SS energy: 12.695 (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: 1 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -1141.340685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.340685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.931410 (E_RNA) where: Base-Base interactions energy: -829.906 where: short stacking energy: -344.221 Base-Backbone interact. energy: -0.379 local terms energy: -325.646163 where: bonds (distance) C4'-P energy: -56.901 bonds (distance) P-C4' energy: -64.276 flat angles C4'-P-C4' energy: -68.504 flat angles P-C4'-P energy: -44.156 tors. eta vs tors. theta energy: -91.808 Dist. restrs. and SS energy: 14.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -1127.550463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.550463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.218096 (E_RNA) where: Base-Base interactions energy: -837.028 where: short stacking energy: -347.768 Base-Backbone interact. energy: -0.727 local terms energy: -311.463359 where: bonds (distance) C4'-P energy: -56.211 bonds (distance) P-C4' energy: -56.699 flat angles C4'-P-C4' energy: -68.208 flat angles P-C4'-P energy: -37.141 tors. eta vs tors. theta energy: -93.204 Dist. restrs. and SS energy: 21.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -1068.708385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.708385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.061411 (E_RNA) where: Base-Base interactions energy: -770.138 where: short stacking energy: -313.009 Base-Backbone interact. energy: -0.768 local terms energy: -314.155084 where: bonds (distance) C4'-P energy: -56.453 bonds (distance) P-C4' energy: -53.493 flat angles C4'-P-C4' energy: -65.826 flat angles P-C4'-P energy: -43.835 tors. eta vs tors. theta energy: -94.548 Dist. restrs. and SS energy: 16.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -1046.094299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.094299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.556970 (E_RNA) where: Base-Base interactions energy: -764.680 where: short stacking energy: -316.086 Base-Backbone interact. energy: -1.804 local terms energy: -295.073129 where: bonds (distance) C4'-P energy: -48.700 bonds (distance) P-C4' energy: -50.342 flat angles C4'-P-C4' energy: -58.566 flat angles P-C4'-P energy: -43.892 tors. eta vs tors. theta energy: -93.574 Dist. restrs. and SS energy: 15.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -983.575381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.575381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.793659 (E_RNA) where: Base-Base interactions energy: -725.552 where: short stacking energy: -283.072 Base-Backbone interact. energy: 5.156 local terms energy: -281.397855 where: bonds (distance) C4'-P energy: -44.189 bonds (distance) P-C4' energy: -50.542 flat angles C4'-P-C4' energy: -64.439 flat angles P-C4'-P energy: -39.995 tors. eta vs tors. theta energy: -82.233 Dist. restrs. and SS energy: 18.218 (S_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: 73 Temperature: 1.150000 Total energy: -976.163276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.163276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.894638 (E_RNA) where: Base-Base interactions energy: -724.621 where: short stacking energy: -294.277 Base-Backbone interact. energy: 0.054 local terms energy: -267.327728 where: bonds (distance) C4'-P energy: -45.869 bonds (distance) P-C4' energy: -56.196 flat angles C4'-P-C4' energy: -52.211 flat angles P-C4'-P energy: -28.698 tors. eta vs tors. theta energy: -84.353 Dist. restrs. and SS energy: 15.731 (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: 7 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -930.777337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.777337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.552349 (E_RNA) where: Base-Base interactions energy: -666.487 where: short stacking energy: -264.080 Base-Backbone interact. energy: -1.170 local terms energy: -279.895957 where: bonds (distance) C4'-P energy: -45.936 bonds (distance) P-C4' energy: -54.654 flat angles C4'-P-C4' energy: -54.009 flat angles P-C4'-P energy: -40.298 tors. eta vs tors. theta energy: -84.998 Dist. restrs. and SS energy: 16.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -945.121149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.121149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.055992 (E_RNA) where: Base-Base interactions energy: -679.122 where: short stacking energy: -277.801 Base-Backbone interact. energy: -0.807 local terms energy: -277.126195 where: bonds (distance) C4'-P energy: -44.348 bonds (distance) P-C4' energy: -54.684 flat angles C4'-P-C4' energy: -62.591 flat angles P-C4'-P energy: -27.506 tors. eta vs tors. theta energy: -87.998 Dist. restrs. and SS energy: 11.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -914.380577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.380577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.187247 (E_RNA) where: Base-Base interactions energy: -661.808 where: short stacking energy: -260.391 Base-Backbone interact. energy: 5.486 local terms energy: -269.866017 where: bonds (distance) C4'-P energy: -46.606 bonds (distance) P-C4' energy: -53.176 flat angles C4'-P-C4' energy: -53.079 flat angles P-C4'-P energy: -36.107 tors. eta vs tors. theta energy: -80.898 Dist. restrs. and SS energy: 11.807 (S_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: 73 Temperature: 1.350000 Total energy: -793.504939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.504939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.636425 (E_RNA) where: Base-Base interactions energy: -582.178 where: short stacking energy: -228.112 Base-Backbone interact. energy: -1.244 local terms energy: -225.214193 where: bonds (distance) C4'-P energy: -43.457 bonds (distance) P-C4' energy: -42.382 flat angles C4'-P-C4' energy: -47.554 flat angles P-C4'-P energy: -31.460 tors. eta vs tors. theta energy: -60.361 Dist. restrs. and SS energy: 15.131 (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: 1 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -1116.737360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.737360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.970848 (E_RNA) where: Base-Base interactions energy: -812.340 where: short stacking energy: -322.954 Base-Backbone interact. energy: 1.153 local terms energy: -322.783764 where: bonds (distance) C4'-P energy: -60.561 bonds (distance) P-C4' energy: -52.975 flat angles C4'-P-C4' energy: -71.715 flat angles P-C4'-P energy: -45.645 tors. eta vs tors. theta energy: -91.888 Dist. restrs. and SS energy: 17.233 (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: 3 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -1098.092579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.092579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.055472 (E_RNA) where: Base-Base interactions energy: -821.610 where: short stacking energy: -323.776 Base-Backbone interact. energy: 0.160 local terms energy: -298.605818 where: bonds (distance) C4'-P energy: -37.448 bonds (distance) P-C4' energy: -60.842 flat angles C4'-P-C4' energy: -66.846 flat angles P-C4'-P energy: -35.900 tors. eta vs tors. theta energy: -97.570 Dist. restrs. and SS energy: 21.963 (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: 10 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -1061.490592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.490592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.691688 (E_RNA) where: Base-Base interactions energy: -762.117 where: short stacking energy: -316.771 Base-Backbone interact. energy: -2.120 local terms energy: -313.455343 where: bonds (distance) C4'-P energy: -54.793 bonds (distance) P-C4' energy: -55.774 flat angles C4'-P-C4' energy: -64.025 flat angles P-C4'-P energy: -45.274 tors. eta vs tors. theta energy: -93.589 Dist. restrs. and SS energy: 16.201 (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: 4 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -1066.863270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.863270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.626394 (E_RNA) where: Base-Base interactions energy: -775.985 where: short stacking energy: -305.064 Base-Backbone interact. energy: 0.038 local terms energy: -304.678788 where: bonds (distance) C4'-P energy: -56.649 bonds (distance) P-C4' energy: -48.011 flat angles C4'-P-C4' energy: -69.485 flat angles P-C4'-P energy: -40.483 tors. eta vs tors. theta energy: -90.051 Dist. restrs. and SS energy: 13.763 (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: 2 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -1019.333760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.333760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.948996 (E_RNA) where: Base-Base interactions energy: -753.198 where: short stacking energy: -299.262 Base-Backbone interact. energy: 8.091 local terms energy: -294.841656 where: bonds (distance) C4'-P energy: -51.718 bonds (distance) P-C4' energy: -58.839 flat angles C4'-P-C4' energy: -61.793 flat angles P-C4'-P energy: -39.899 tors. eta vs tors. theta energy: -82.592 Dist. restrs. and SS energy: 20.615 (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: 74 Temperature: 1.150000 Total energy: -984.668621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.668621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.984285 (E_RNA) where: Base-Base interactions energy: -716.322 where: short stacking energy: -303.965 Base-Backbone interact. energy: 0.317 local terms energy: -284.979123 where: bonds (distance) C4'-P energy: -48.203 bonds (distance) P-C4' energy: -41.370 flat angles C4'-P-C4' energy: -65.413 flat angles P-C4'-P energy: -44.414 tors. eta vs tors. theta energy: -85.580 Dist. restrs. and SS energy: 16.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -969.167024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.167024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.044385 (E_RNA) where: Base-Base interactions energy: -715.477 where: short stacking energy: -285.008 Base-Backbone interact. energy: -0.339 local terms energy: -263.228491 where: bonds (distance) C4'-P energy: -29.784 bonds (distance) P-C4' energy: -56.137 flat angles C4'-P-C4' energy: -54.543 flat angles P-C4'-P energy: -40.394 tors. eta vs tors. theta energy: -82.371 Dist. restrs. and SS energy: 9.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -908.321708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.321708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.237445 (E_RNA) where: Base-Base interactions energy: -696.373 where: short stacking energy: -283.094 Base-Backbone interact. energy: 7.120 local terms energy: -240.984998 where: bonds (distance) C4'-P energy: -31.252 bonds (distance) P-C4' energy: -38.922 flat angles C4'-P-C4' energy: -58.124 flat angles P-C4'-P energy: -38.540 tors. eta vs tors. theta energy: -74.148 Dist. restrs. and SS energy: 21.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -905.346362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.346362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.506376 (E_RNA) where: Base-Base interactions energy: -647.957 where: short stacking energy: -267.317 Base-Backbone interact. energy: -1.082 local terms energy: -268.467112 where: bonds (distance) C4'-P energy: -43.192 bonds (distance) P-C4' energy: -57.658 flat angles C4'-P-C4' energy: -53.524 flat angles P-C4'-P energy: -25.259 tors. eta vs tors. theta energy: -88.834 Dist. restrs. and SS energy: 12.160 (S_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: 74 Temperature: 1.350000 Total energy: -797.292714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.292714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.789471 (E_RNA) where: Base-Base interactions energy: -577.141 where: short stacking energy: -233.394 Base-Backbone interact. energy: 1.593 local terms energy: -233.242240 where: bonds (distance) C4'-P energy: -48.637 bonds (distance) P-C4' energy: -51.413 flat angles C4'-P-C4' energy: -48.332 flat angles P-C4'-P energy: -18.080 tors. eta vs tors. theta energy: -66.779 Dist. restrs. and SS energy: 11.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -1120.838846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.838846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.023970 (E_RNA) where: Base-Base interactions energy: -812.578 where: short stacking energy: -325.870 Base-Backbone interact. energy: 1.919 local terms energy: -325.364881 where: bonds (distance) C4'-P energy: -59.580 bonds (distance) P-C4' energy: -55.488 flat angles C4'-P-C4' energy: -67.598 flat angles P-C4'-P energy: -49.499 tors. eta vs tors. theta energy: -93.200 Dist. restrs. and SS energy: 15.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -1095.475010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.475010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.743337 (E_RNA) where: Base-Base interactions energy: -794.183 where: short stacking energy: -321.018 Base-Backbone interact. energy: -0.606 local terms energy: -321.954677 where: bonds (distance) C4'-P energy: -63.115 bonds (distance) P-C4' energy: -54.498 flat angles C4'-P-C4' energy: -61.808 flat angles P-C4'-P energy: -45.895 tors. eta vs tors. theta energy: -96.639 Dist. restrs. and SS energy: 21.268 (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: 10 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -1083.441463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.441463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.510058 (E_RNA) where: Base-Base interactions energy: -788.099 where: short stacking energy: -318.564 Base-Backbone interact. energy: -1.298 local terms energy: -313.113400 where: bonds (distance) C4'-P energy: -57.454 bonds (distance) P-C4' energy: -55.149 flat angles C4'-P-C4' energy: -60.500 flat angles P-C4'-P energy: -50.825 tors. eta vs tors. theta energy: -89.186 Dist. restrs. and SS energy: 19.069 (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: 4 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -1028.125097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.125097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.940934 (E_RNA) where: Base-Base interactions energy: -748.219 where: short stacking energy: -317.258 Base-Backbone interact. energy: -0.753 local terms energy: -294.969314 where: bonds (distance) C4'-P energy: -46.456 bonds (distance) P-C4' energy: -54.396 flat angles C4'-P-C4' energy: -59.663 flat angles P-C4'-P energy: -46.451 tors. eta vs tors. theta energy: -88.004 Dist. restrs. and SS energy: 15.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -1002.812278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.812278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.572779 (E_RNA) where: Base-Base interactions energy: -738.858 where: short stacking energy: -304.570 Base-Backbone interact. energy: 0.881 local terms energy: -284.595973 where: bonds (distance) C4'-P energy: -49.359 bonds (distance) P-C4' energy: -41.883 flat angles C4'-P-C4' energy: -60.591 flat angles P-C4'-P energy: -41.443 tors. eta vs tors. theta energy: -91.320 Dist. restrs. and SS energy: 19.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -993.814229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.814229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.412439 (E_RNA) where: Base-Base interactions energy: -715.559 where: short stacking energy: -290.248 Base-Backbone interact. energy: -0.680 local terms energy: -292.173380 where: bonds (distance) C4'-P energy: -44.553 bonds (distance) P-C4' energy: -58.756 flat angles C4'-P-C4' energy: -61.973 flat angles P-C4'-P energy: -42.610 tors. eta vs tors. theta energy: -84.282 Dist. restrs. and SS energy: 14.598 (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: 9 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -978.721509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.721509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.566411 (E_RNA) where: Base-Base interactions energy: -707.728 where: short stacking energy: -296.203 Base-Backbone interact. energy: -0.055 local terms energy: -285.783570 where: bonds (distance) C4'-P energy: -49.863 bonds (distance) P-C4' energy: -53.550 flat angles C4'-P-C4' energy: -52.993 flat angles P-C4'-P energy: -49.002 tors. eta vs tors. theta energy: -80.374 Dist. restrs. and SS energy: 14.845 (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: 7 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -930.149940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.149940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.997339 (E_RNA) where: Base-Base interactions energy: -671.535 where: short stacking energy: -265.484 Base-Backbone interact. energy: 5.149 local terms energy: -280.612044 where: bonds (distance) C4'-P energy: -47.235 bonds (distance) P-C4' energy: -50.433 flat angles C4'-P-C4' energy: -61.629 flat angles P-C4'-P energy: -42.454 tors. eta vs tors. theta energy: -78.861 Dist. restrs. and SS energy: 16.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -898.388088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.388088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.570795 (E_RNA) where: Base-Base interactions energy: -654.736 where: short stacking energy: -256.746 Base-Backbone interact. energy: 2.595 local terms energy: -260.430349 where: bonds (distance) C4'-P energy: -42.354 bonds (distance) P-C4' energy: -42.668 flat angles C4'-P-C4' energy: -58.099 flat angles P-C4'-P energy: -39.593 tors. eta vs tors. theta energy: -77.716 Dist. restrs. and SS energy: 14.183 (S_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: 75 Temperature: 1.350000 Total energy: -824.494906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.494906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.524063 (E_RNA) where: Base-Base interactions energy: -620.275 where: short stacking energy: -249.265 Base-Backbone interact. energy: -0.806 local terms energy: -223.442900 where: bonds (distance) C4'-P energy: -33.108 bonds (distance) P-C4' energy: -42.500 flat angles C4'-P-C4' energy: -51.241 flat angles P-C4'-P energy: -26.839 tors. eta vs tors. theta energy: -69.755 Dist. restrs. and SS energy: 20.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -1125.020720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.020720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.745503 (E_RNA) where: Base-Base interactions energy: -834.498 where: short stacking energy: -339.561 Base-Backbone interact. energy: 5.247 local terms energy: -318.494368 where: bonds (distance) C4'-P energy: -61.227 bonds (distance) P-C4' energy: -58.096 flat angles C4'-P-C4' energy: -67.851 flat angles P-C4'-P energy: -38.893 tors. eta vs tors. theta energy: -92.427 Dist. restrs. and SS energy: 22.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -1101.677821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.677821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.899479 (E_RNA) where: Base-Base interactions energy: -803.656 where: short stacking energy: -324.704 Base-Backbone interact. energy: 0.218 local terms energy: -315.461671 where: bonds (distance) C4'-P energy: -56.707 bonds (distance) P-C4' energy: -55.212 flat angles C4'-P-C4' energy: -61.799 flat angles P-C4'-P energy: -49.262 tors. eta vs tors. theta energy: -92.483 Dist. restrs. and SS energy: 17.222 (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: 10 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -1057.142413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.142413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.870776 (E_RNA) where: Base-Base interactions energy: -756.846 where: short stacking energy: -306.770 Base-Backbone interact. energy: -1.176 local terms energy: -315.848516 where: bonds (distance) C4'-P energy: -55.876 bonds (distance) P-C4' energy: -46.643 flat angles C4'-P-C4' energy: -67.126 flat angles P-C4'-P energy: -48.942 tors. eta vs tors. theta energy: -97.262 Dist. restrs. and SS energy: 16.728 (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: 4 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -1040.013397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.013397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.423735 (E_RNA) where: Base-Base interactions energy: -764.070 where: short stacking energy: -298.780 Base-Backbone interact. energy: 1.050 local terms energy: -292.403387 where: bonds (distance) C4'-P energy: -49.181 bonds (distance) P-C4' energy: -53.115 flat angles C4'-P-C4' energy: -61.386 flat angles P-C4'-P energy: -41.651 tors. eta vs tors. theta energy: -87.071 Dist. restrs. and SS energy: 15.410 (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: 8 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -1019.462220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.462220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.332878 (E_RNA) where: Base-Base interactions energy: -744.184 where: short stacking energy: -305.838 Base-Backbone interact. energy: -2.263 local terms energy: -289.886049 where: bonds (distance) C4'-P energy: -52.339 bonds (distance) P-C4' energy: -45.705 flat angles C4'-P-C4' energy: -65.282 flat angles P-C4'-P energy: -38.703 tors. eta vs tors. theta energy: -87.857 Dist. restrs. and SS energy: 16.871 (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: 2 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -980.923073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.923073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.096019 (E_RNA) where: Base-Base interactions energy: -731.193 where: short stacking energy: -287.492 Base-Backbone interact. energy: 7.083 local terms energy: -275.986011 where: bonds (distance) C4'-P energy: -51.524 bonds (distance) P-C4' energy: -48.442 flat angles C4'-P-C4' energy: -55.043 flat angles P-C4'-P energy: -36.024 tors. eta vs tors. theta energy: -84.952 Dist. restrs. and SS energy: 19.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -941.632302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.632302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.928845 (E_RNA) where: Base-Base interactions energy: -691.128 where: short stacking energy: -275.602 Base-Backbone interact. energy: 5.656 local terms energy: -275.457331 where: bonds (distance) C4'-P energy: -45.351 bonds (distance) P-C4' energy: -51.848 flat angles C4'-P-C4' energy: -56.253 flat angles P-C4'-P energy: -35.652 tors. eta vs tors. theta energy: -86.353 Dist. restrs. and SS energy: 19.297 (S_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: 76 Temperature: 1.250000 Total energy: -949.101545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.101545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.005020 (E_RNA) where: Base-Base interactions energy: -699.748 where: short stacking energy: -271.553 Base-Backbone interact. energy: -0.048 local terms energy: -263.209885 where: bonds (distance) C4'-P energy: -49.722 bonds (distance) P-C4' energy: -48.404 flat angles C4'-P-C4' energy: -52.536 flat angles P-C4'-P energy: -27.139 tors. eta vs tors. theta energy: -85.409 Dist. restrs. and SS energy: 13.903 (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: 5 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -910.455765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.455765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.150507 (E_RNA) where: Base-Base interactions energy: -659.742 where: short stacking energy: -253.155 Base-Backbone interact. energy: -0.904 local terms energy: -264.503949 where: bonds (distance) C4'-P energy: -52.335 bonds (distance) P-C4' energy: -43.724 flat angles C4'-P-C4' energy: -61.785 flat angles P-C4'-P energy: -31.367 tors. eta vs tors. theta energy: -75.293 Dist. restrs. and SS energy: 14.695 (S_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: 76 Temperature: 1.350000 Total energy: -859.729530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.729530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.895840 (E_RNA) where: Base-Base interactions energy: -594.465 where: short stacking energy: -234.219 Base-Backbone interact. energy: -1.195 local terms energy: -276.236467 where: bonds (distance) C4'-P energy: -56.382 bonds (distance) P-C4' energy: -64.024 flat angles C4'-P-C4' energy: -47.300 flat angles P-C4'-P energy: -35.695 tors. eta vs tors. theta energy: -72.836 Dist. restrs. and SS energy: 12.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -1117.984214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.984214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.879638 (E_RNA) where: Base-Base interactions energy: -827.284 where: short stacking energy: -315.899 Base-Backbone interact. energy: -0.405 local terms energy: -313.190447 where: bonds (distance) C4'-P energy: -58.612 bonds (distance) P-C4' energy: -60.285 flat angles C4'-P-C4' energy: -64.093 flat angles P-C4'-P energy: -41.890 tors. eta vs tors. theta energy: -88.310 Dist. restrs. and SS energy: 22.895 (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: 1 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -1087.352790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.352790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.434929 (E_RNA) where: Base-Base interactions energy: -776.319 where: short stacking energy: -320.368 Base-Backbone interact. energy: -0.791 local terms energy: -324.324482 where: bonds (distance) C4'-P energy: -52.796 bonds (distance) P-C4' energy: -56.753 flat angles C4'-P-C4' energy: -71.186 flat angles P-C4'-P energy: -48.286 tors. eta vs tors. theta energy: -95.303 Dist. restrs. and SS energy: 14.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -1064.728308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.728308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.546463 (E_RNA) where: Base-Base interactions energy: -761.054 where: short stacking energy: -303.829 Base-Backbone interact. energy: 0.969 local terms energy: -320.461458 where: bonds (distance) C4'-P energy: -63.507 bonds (distance) P-C4' energy: -58.086 flat angles C4'-P-C4' energy: -57.068 flat angles P-C4'-P energy: -49.007 tors. eta vs tors. theta energy: -92.794 Dist. restrs. and SS energy: 15.818 (S_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: 77 Temperature: 1.050000 Total energy: -1018.313396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.313396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.028901 (E_RNA) where: Base-Base interactions energy: -752.833 where: short stacking energy: -311.922 Base-Backbone interact. energy: 0.058 local terms energy: -279.254066 where: bonds (distance) C4'-P energy: -51.012 bonds (distance) P-C4' energy: -46.712 flat angles C4'-P-C4' energy: -56.591 flat angles P-C4'-P energy: -42.148 tors. eta vs tors. theta energy: -82.791 Dist. restrs. and SS energy: 13.716 (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: 77 Temperature: 1.100000 Total energy: -1041.663890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.663890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.266411 (E_RNA) where: Base-Base interactions energy: -750.077 where: short stacking energy: -316.040 Base-Backbone interact. energy: -0.774 local terms energy: -306.415141 where: bonds (distance) C4'-P energy: -61.968 bonds (distance) P-C4' energy: -53.416 flat angles C4'-P-C4' energy: -58.893 flat angles P-C4'-P energy: -43.183 tors. eta vs tors. theta energy: -88.955 Dist. restrs. and SS energy: 15.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -989.383469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.383469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.551322 (E_RNA) where: Base-Base interactions energy: -718.155 where: short stacking energy: -282.086 Base-Backbone interact. energy: 1.294 local terms energy: -290.690903 where: bonds (distance) C4'-P energy: -52.525 bonds (distance) P-C4' energy: -55.898 flat angles C4'-P-C4' energy: -60.092 flat angles P-C4'-P energy: -38.391 tors. eta vs tors. theta energy: -83.784 Dist. restrs. and SS energy: 18.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -905.327182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.327182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.439541 (E_RNA) where: Base-Base interactions energy: -667.064 where: short stacking energy: -263.435 Base-Backbone interact. energy: 4.126 local terms energy: -263.501727 where: bonds (distance) C4'-P energy: -48.182 bonds (distance) P-C4' energy: -54.363 flat angles C4'-P-C4' energy: -57.753 flat angles P-C4'-P energy: -32.112 tors. eta vs tors. theta energy: -71.091 Dist. restrs. and SS energy: 21.112 (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: 9 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -941.765523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.765523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.170784 (E_RNA) where: Base-Base interactions energy: -700.848 where: short stacking energy: -276.618 Base-Backbone interact. energy: 4.842 local terms energy: -263.165630 where: bonds (distance) C4'-P energy: -42.666 bonds (distance) P-C4' energy: -44.098 flat angles C4'-P-C4' energy: -49.762 flat angles P-C4'-P energy: -45.615 tors. eta vs tors. theta energy: -81.024 Dist. restrs. and SS energy: 17.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -878.240623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.240623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.283910 (E_RNA) where: Base-Base interactions energy: -651.410 where: short stacking energy: -251.489 Base-Backbone interact. energy: 0.186 local terms energy: -242.059743 where: bonds (distance) C4'-P energy: -47.824 bonds (distance) P-C4' energy: -36.405 flat angles C4'-P-C4' energy: -52.806 flat angles P-C4'-P energy: -30.842 tors. eta vs tors. theta energy: -74.183 Dist. restrs. and SS energy: 15.043 (S_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: 77 Temperature: 1.350000 Total energy: -801.819418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.819418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.975156 (E_RNA) where: Base-Base interactions energy: -571.711 where: short stacking energy: -234.104 Base-Backbone interact. energy: -1.168 local terms energy: -248.095894 where: bonds (distance) C4'-P energy: -46.207 bonds (distance) P-C4' energy: -46.627 flat angles C4'-P-C4' energy: -55.714 flat angles P-C4'-P energy: -32.884 tors. eta vs tors. theta energy: -66.664 Dist. restrs. and SS energy: 19.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -1131.188185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.188185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.349666 (E_RNA) where: Base-Base interactions energy: -836.120 where: short stacking energy: -338.474 Base-Backbone interact. energy: -0.459 local terms energy: -316.771024 where: bonds (distance) C4'-P energy: -58.399 bonds (distance) P-C4' energy: -53.950 flat angles C4'-P-C4' energy: -68.539 flat angles P-C4'-P energy: -43.728 tors. eta vs tors. theta energy: -92.154 Dist. restrs. and SS energy: 22.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -1096.174454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.174454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.776930 (E_RNA) where: Base-Base interactions energy: -788.066 where: short stacking energy: -320.122 Base-Backbone interact. energy: -0.630 local terms energy: -323.080021 where: bonds (distance) C4'-P energy: -53.251 bonds (distance) P-C4' energy: -56.710 flat angles C4'-P-C4' energy: -69.081 flat angles P-C4'-P energy: -51.655 tors. eta vs tors. theta energy: -92.383 Dist. restrs. and SS energy: 15.602 (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: 10 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -1057.996970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.996970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.635783 (E_RNA) where: Base-Base interactions energy: -761.542 where: short stacking energy: -308.437 Base-Backbone interact. energy: 0.390 local terms energy: -313.483596 where: bonds (distance) C4'-P energy: -53.548 bonds (distance) P-C4' energy: -53.806 flat angles C4'-P-C4' energy: -66.022 flat angles P-C4'-P energy: -47.548 tors. eta vs tors. theta energy: -92.559 Dist. restrs. and SS energy: 16.639 (S_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: 78 Temperature: 1.050000 Total energy: -1024.154289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.154289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.015500 (E_RNA) where: Base-Base interactions energy: -737.473 where: short stacking energy: -293.637 Base-Backbone interact. energy: 0.240 local terms energy: -299.783246 where: bonds (distance) C4'-P energy: -48.435 bonds (distance) P-C4' energy: -53.777 flat angles C4'-P-C4' energy: -62.641 flat angles P-C4'-P energy: -50.193 tors. eta vs tors. theta energy: -84.737 Dist. restrs. and SS energy: 12.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -1032.074882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.074882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.982605 (E_RNA) where: Base-Base interactions energy: -747.705 where: short stacking energy: -307.951 Base-Backbone interact. energy: -0.477 local terms energy: -297.800048 where: bonds (distance) C4'-P energy: -53.157 bonds (distance) P-C4' energy: -53.187 flat angles C4'-P-C4' energy: -55.658 flat angles P-C4'-P energy: -43.832 tors. eta vs tors. theta energy: -91.965 Dist. restrs. and SS energy: 13.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -981.858846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.858846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.190402 (E_RNA) where: Base-Base interactions energy: -720.438 where: short stacking energy: -278.339 Base-Backbone interact. energy: 6.439 local terms energy: -282.191596 where: bonds (distance) C4'-P energy: -46.723 bonds (distance) P-C4' energy: -52.054 flat angles C4'-P-C4' energy: -61.648 flat angles P-C4'-P energy: -42.280 tors. eta vs tors. theta energy: -79.487 Dist. restrs. and SS energy: 14.332 (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: 78 Temperature: 1.200000 Total energy: -943.322545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.322545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.150990 (E_RNA) where: Base-Base interactions energy: -691.483 where: short stacking energy: -283.916 Base-Backbone interact. energy: -0.231 local terms energy: -267.437921 where: bonds (distance) C4'-P energy: -37.097 bonds (distance) P-C4' energy: -48.144 flat angles C4'-P-C4' energy: -66.696 flat angles P-C4'-P energy: -38.876 tors. eta vs tors. theta energy: -76.625 Dist. restrs. and SS energy: 15.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -905.501379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.501379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.057152 (E_RNA) where: Base-Base interactions energy: -671.467 where: short stacking energy: -255.949 Base-Backbone interact. energy: 6.906 local terms energy: -263.496816 where: bonds (distance) C4'-P energy: -45.234 bonds (distance) P-C4' energy: -55.061 flat angles C4'-P-C4' energy: -56.443 flat angles P-C4'-P energy: -36.567 tors. eta vs tors. theta energy: -70.191 Dist. restrs. and SS energy: 22.556 (S_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: 78 Temperature: 1.300000 Total energy: -878.404592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.404592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.115415 (E_RNA) where: Base-Base interactions energy: -639.201 where: short stacking energy: -251.668 Base-Backbone interact. energy: -0.369 local terms energy: -254.546300 where: bonds (distance) C4'-P energy: -38.206 bonds (distance) P-C4' energy: -46.272 flat angles C4'-P-C4' energy: -55.848 flat angles P-C4'-P energy: -35.514 tors. eta vs tors. theta energy: -78.707 Dist. restrs. and SS energy: 15.711 (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: 78 Temperature: 1.350000 Total energy: -881.657602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.657602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.891993 (E_RNA) where: Base-Base interactions energy: -659.656 where: short stacking energy: -261.339 Base-Backbone interact. energy: 4.419 local terms energy: -241.654798 where: bonds (distance) C4'-P energy: -43.430 bonds (distance) P-C4' energy: -47.846 flat angles C4'-P-C4' energy: -45.307 flat angles P-C4'-P energy: -31.771 tors. eta vs tors. theta energy: -73.301 Dist. restrs. and SS energy: 15.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -1112.296273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.296273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.474971 (E_RNA) where: Base-Base interactions energy: -802.351 where: short stacking energy: -320.223 Base-Backbone interact. energy: 1.503 local terms energy: -332.627001 where: bonds (distance) C4'-P energy: -60.975 bonds (distance) P-C4' energy: -65.491 flat angles C4'-P-C4' energy: -65.568 flat angles P-C4'-P energy: -49.619 tors. eta vs tors. theta energy: -90.974 Dist. restrs. and SS energy: 21.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -1098.292502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.292502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.916561 (E_RNA) where: Base-Base interactions energy: -789.154 where: short stacking energy: -312.534 Base-Backbone interact. energy: -1.157 local terms energy: -322.604692 where: bonds (distance) C4'-P energy: -54.933 bonds (distance) P-C4' energy: -53.828 flat angles C4'-P-C4' energy: -67.333 flat angles P-C4'-P energy: -50.018 tors. eta vs tors. theta energy: -96.492 Dist. restrs. and SS energy: 14.624 (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: 10 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -1077.442970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.442970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.426107 (E_RNA) where: Base-Base interactions energy: -771.200 where: short stacking energy: -320.825 Base-Backbone interact. energy: -1.635 local terms energy: -319.591407 where: bonds (distance) C4'-P energy: -61.678 bonds (distance) P-C4' energy: -60.438 flat angles C4'-P-C4' energy: -60.896 flat angles P-C4'-P energy: -41.104 tors. eta vs tors. theta energy: -95.476 Dist. restrs. and SS energy: 14.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -1054.794156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.794156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.825667 (E_RNA) where: Base-Base interactions energy: -770.339 where: short stacking energy: -316.110 Base-Backbone interact. energy: -0.596 local terms energy: -302.890359 where: bonds (distance) C4'-P energy: -60.217 bonds (distance) P-C4' energy: -47.415 flat angles C4'-P-C4' energy: -66.112 flat angles P-C4'-P energy: -42.600 tors. eta vs tors. theta energy: -86.546 Dist. restrs. and SS energy: 19.032 (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: 8 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -1029.036862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.036862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.526123 (E_RNA) where: Base-Base interactions energy: -741.071 where: short stacking energy: -303.443 Base-Backbone interact. energy: -0.525 local terms energy: -298.930023 where: bonds (distance) C4'-P energy: -58.912 bonds (distance) P-C4' energy: -52.534 flat angles C4'-P-C4' energy: -63.759 flat angles P-C4'-P energy: -35.893 tors. eta vs tors. theta energy: -87.832 Dist. restrs. and SS energy: 11.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -985.343825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.343825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.483782 (E_RNA) where: Base-Base interactions energy: -732.948 where: short stacking energy: -293.483 Base-Backbone interact. energy: 2.578 local terms energy: -274.114596 where: bonds (distance) C4'-P energy: -48.269 bonds (distance) P-C4' energy: -48.442 flat angles C4'-P-C4' energy: -60.714 flat angles P-C4'-P energy: -44.829 tors. eta vs tors. theta energy: -71.861 Dist. restrs. and SS energy: 19.140 (S_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: 79 Temperature: 1.200000 Total energy: -953.975305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.975305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.299166 (E_RNA) where: Base-Base interactions energy: -686.519 where: short stacking energy: -275.734 Base-Backbone interact. energy: -0.133 local terms energy: -284.647321 where: bonds (distance) C4'-P energy: -52.969 bonds (distance) P-C4' energy: -55.101 flat angles C4'-P-C4' energy: -65.449 flat angles P-C4'-P energy: -36.049 tors. eta vs tors. theta energy: -75.078 Dist. restrs. and SS energy: 17.324 (S_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: 79 Temperature: 1.250000 Total energy: -893.804644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.804644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.621605 (E_RNA) where: Base-Base interactions energy: -668.102 where: short stacking energy: -256.169 Base-Backbone interact. energy: 6.117 local terms energy: -249.636359 where: bonds (distance) C4'-P energy: -48.704 bonds (distance) P-C4' energy: -46.119 flat angles C4'-P-C4' energy: -51.338 flat angles P-C4'-P energy: -31.727 tors. eta vs tors. theta energy: -71.748 Dist. restrs. and SS energy: 17.817 (S_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: 79 Temperature: 1.300000 Total energy: -873.751383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.751383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.843893 (E_RNA) where: Base-Base interactions energy: -650.305 where: short stacking energy: -251.992 Base-Backbone interact. energy: -1.362 local terms energy: -239.177244 where: bonds (distance) C4'-P energy: -42.077 bonds (distance) P-C4' energy: -49.709 flat angles C4'-P-C4' energy: -44.040 flat angles P-C4'-P energy: -37.946 tors. eta vs tors. theta energy: -65.405 Dist. restrs. and SS energy: 17.093 (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: 5 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -865.891918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.891918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.003176 (E_RNA) where: Base-Base interactions energy: -660.347 where: short stacking energy: -254.773 Base-Backbone interact. energy: 2.273 local terms energy: -219.929632 where: bonds (distance) C4'-P energy: -41.890 bonds (distance) P-C4' energy: -49.738 flat angles C4'-P-C4' energy: -38.732 flat angles P-C4'-P energy: -27.628 tors. eta vs tors. theta energy: -61.941 Dist. restrs. and SS energy: 12.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -1124.008815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.008815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.853022 (E_RNA) where: Base-Base interactions energy: -815.946 where: short stacking energy: -334.227 Base-Backbone interact. energy: -1.004 local terms energy: -327.903423 where: bonds (distance) C4'-P energy: -54.405 bonds (distance) P-C4' energy: -62.497 flat angles C4'-P-C4' energy: -68.725 flat angles P-C4'-P energy: -46.986 tors. eta vs tors. theta energy: -95.290 Dist. restrs. and SS energy: 20.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -1100.002581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.002581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.813569 (E_RNA) where: Base-Base interactions energy: -803.039 where: short stacking energy: -326.866 Base-Backbone interact. energy: 3.255 local terms energy: -314.030214 where: bonds (distance) C4'-P energy: -58.488 bonds (distance) P-C4' energy: -54.394 flat angles C4'-P-C4' energy: -59.942 flat angles P-C4'-P energy: -47.598 tors. eta vs tors. theta energy: -93.608 Dist. restrs. and SS energy: 13.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -1070.976370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.976370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.594789 (E_RNA) where: Base-Base interactions energy: -773.692 where: short stacking energy: -327.541 Base-Backbone interact. energy: 0.016 local terms energy: -313.917937 where: bonds (distance) C4'-P energy: -63.359 bonds (distance) P-C4' energy: -53.471 flat angles C4'-P-C4' energy: -67.877 flat angles P-C4'-P energy: -37.098 tors. eta vs tors. theta energy: -92.113 Dist. restrs. and SS energy: 16.618 (S_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: 80 Temperature: 1.050000 Total energy: -1032.809192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.809192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.787198 (E_RNA) where: Base-Base interactions energy: -770.015 where: short stacking energy: -311.086 Base-Backbone interact. energy: -0.465 local terms energy: -282.307461 where: bonds (distance) C4'-P energy: -44.491 bonds (distance) P-C4' energy: -50.562 flat angles C4'-P-C4' energy: -57.924 flat angles P-C4'-P energy: -42.933 tors. eta vs tors. theta energy: -86.398 Dist. restrs. and SS energy: 19.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -1005.472424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.472424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.187796 (E_RNA) where: Base-Base interactions energy: -742.661 where: short stacking energy: -306.512 Base-Backbone interact. energy: -1.635 local terms energy: -274.891821 where: bonds (distance) C4'-P energy: -50.910 bonds (distance) P-C4' energy: -48.364 flat angles C4'-P-C4' energy: -55.113 flat angles P-C4'-P energy: -35.591 tors. eta vs tors. theta energy: -84.913 Dist. restrs. and SS energy: 13.715 (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: 2 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -985.702796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.702796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.967465 (E_RNA) where: Base-Base interactions energy: -727.290 where: short stacking energy: -285.772 Base-Backbone interact. energy: 0.538 local terms energy: -278.214733 where: bonds (distance) C4'-P energy: -41.952 bonds (distance) P-C4' energy: -58.349 flat angles C4'-P-C4' energy: -56.188 flat angles P-C4'-P energy: -42.378 tors. eta vs tors. theta energy: -79.348 Dist. restrs. and SS energy: 19.265 (S_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: 80 Temperature: 1.200000 Total energy: -967.406042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.406042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.381882 (E_RNA) where: Base-Base interactions energy: -713.733 where: short stacking energy: -293.847 Base-Backbone interact. energy: 8.917 local terms energy: -278.565780 where: bonds (distance) C4'-P energy: -44.102 bonds (distance) P-C4' energy: -48.555 flat angles C4'-P-C4' energy: -62.233 flat angles P-C4'-P energy: -38.464 tors. eta vs tors. theta energy: -85.212 Dist. restrs. and SS energy: 15.976 (S_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: 80 Temperature: 1.250000 Total energy: -904.684854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.684854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.755931 (E_RNA) where: Base-Base interactions energy: -701.034 where: short stacking energy: -275.005 Base-Backbone interact. energy: 6.783 local terms energy: -234.504715 where: bonds (distance) C4'-P energy: -40.556 bonds (distance) P-C4' energy: -28.917 flat angles C4'-P-C4' energy: -52.861 flat angles P-C4'-P energy: -44.239 tors. eta vs tors. theta energy: -67.933 Dist. restrs. and SS energy: 24.071 (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: 5 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -892.553490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.553490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.454448 (E_RNA) where: Base-Base interactions energy: -660.349 where: short stacking energy: -253.615 Base-Backbone interact. energy: 0.681 local terms energy: -247.786572 where: bonds (distance) C4'-P energy: -38.279 bonds (distance) P-C4' energy: -50.963 flat angles C4'-P-C4' energy: -51.110 flat angles P-C4'-P energy: -37.104 tors. eta vs tors. theta energy: -70.331 Dist. restrs. and SS energy: 14.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -809.963402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.963402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.442768 (E_RNA) where: Base-Base interactions energy: -588.594 where: short stacking energy: -237.848 Base-Backbone interact. energy: -0.911 local terms energy: -235.937208 where: bonds (distance) C4'-P energy: -51.492 bonds (distance) P-C4' energy: -34.868 flat angles C4'-P-C4' energy: -51.610 flat angles P-C4'-P energy: -33.986 tors. eta vs tors. theta energy: -63.980 Dist. restrs. and SS energy: 15.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -1125.803671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.803671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.474138 (E_RNA) where: Base-Base interactions energy: -835.076 where: short stacking energy: -331.774 Base-Backbone interact. energy: -0.427 local terms energy: -309.971048 where: bonds (distance) C4'-P energy: -47.511 bonds (distance) P-C4' energy: -57.525 flat angles C4'-P-C4' energy: -64.003 flat angles P-C4'-P energy: -46.990 tors. eta vs tors. theta energy: -93.942 Dist. restrs. and SS energy: 19.670 (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: 81 Temperature: 0.950000 Total energy: -1101.113039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.113039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.271968 (E_RNA) where: Base-Base interactions energy: -796.103 where: short stacking energy: -318.467 Base-Backbone interact. energy: 4.803 local terms energy: -324.971166 where: bonds (distance) C4'-P energy: -52.749 bonds (distance) P-C4' energy: -57.154 flat angles C4'-P-C4' energy: -66.907 flat angles P-C4'-P energy: -53.797 tors. eta vs tors. theta energy: -94.364 Dist. restrs. and SS energy: 15.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -1073.411604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.411604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.408034 (E_RNA) where: Base-Base interactions energy: -799.147 where: short stacking energy: -317.398 Base-Backbone interact. energy: 5.156 local terms energy: -300.416488 where: bonds (distance) C4'-P energy: -47.901 bonds (distance) P-C4' energy: -44.938 flat angles C4'-P-C4' energy: -69.419 flat angles P-C4'-P energy: -46.442 tors. eta vs tors. theta energy: -91.717 Dist. restrs. and SS energy: 20.996 (S_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: 81 Temperature: 1.050000 Total energy: -1058.205043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.205043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.412889 (E_RNA) where: Base-Base interactions energy: -779.303 where: short stacking energy: -316.977 Base-Backbone interact. energy: -1.147 local terms energy: -291.962856 where: bonds (distance) C4'-P energy: -60.834 bonds (distance) P-C4' energy: -42.162 flat angles C4'-P-C4' energy: -60.766 flat angles P-C4'-P energy: -36.796 tors. eta vs tors. theta energy: -91.404 Dist. restrs. and SS energy: 14.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -1021.085611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.085611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.638210 (E_RNA) where: Base-Base interactions energy: -746.018 where: short stacking energy: -300.299 Base-Backbone interact. energy: -0.832 local terms energy: -289.788110 where: bonds (distance) C4'-P energy: -51.935 bonds (distance) P-C4' energy: -49.228 flat angles C4'-P-C4' energy: -67.509 flat angles P-C4'-P energy: -31.775 tors. eta vs tors. theta energy: -89.341 Dist. restrs. and SS energy: 15.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -976.732299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.732299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.964449 (E_RNA) where: Base-Base interactions energy: -719.258 where: short stacking energy: -287.087 Base-Backbone interact. energy: -1.129 local terms energy: -273.577595 where: bonds (distance) C4'-P energy: -44.171 bonds (distance) P-C4' energy: -45.973 flat angles C4'-P-C4' energy: -55.985 flat angles P-C4'-P energy: -38.206 tors. eta vs tors. theta energy: -89.243 Dist. restrs. and SS energy: 17.232 (S_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: 81 Temperature: 1.200000 Total energy: -990.161214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.161214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.692652 (E_RNA) where: Base-Base interactions energy: -724.136 where: short stacking energy: -297.554 Base-Backbone interact. energy: 1.869 local terms energy: -282.425134 where: bonds (distance) C4'-P energy: -47.840 bonds (distance) P-C4' energy: -42.931 flat angles C4'-P-C4' energy: -62.841 flat angles P-C4'-P energy: -46.827 tors. eta vs tors. theta energy: -81.985 Dist. restrs. and SS energy: 14.531 (S_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: 81 Temperature: 1.250000 Total energy: -901.167902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.167902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.432917 (E_RNA) where: Base-Base interactions energy: -659.180 where: short stacking energy: -248.887 Base-Backbone interact. energy: 3.861 local terms energy: -262.114475 where: bonds (distance) C4'-P energy: -59.994 bonds (distance) P-C4' energy: -43.926 flat angles C4'-P-C4' energy: -50.913 flat angles P-C4'-P energy: -35.104 tors. eta vs tors. theta energy: -72.178 Dist. restrs. and SS energy: 16.265 (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: 5 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -892.110117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.110117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.091212 (E_RNA) where: Base-Base interactions energy: -654.814 where: short stacking energy: -259.351 Base-Backbone interact. energy: 2.799 local terms energy: -257.076889 where: bonds (distance) C4'-P energy: -55.262 bonds (distance) P-C4' energy: -51.243 flat angles C4'-P-C4' energy: -47.483 flat angles P-C4'-P energy: -33.984 tors. eta vs tors. theta energy: -69.106 Dist. restrs. and SS energy: 16.981 (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: 6 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -810.902892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.902892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.183699 (E_RNA) where: Base-Base interactions energy: -584.094 where: short stacking energy: -228.625 Base-Backbone interact. energy: -0.021 local terms energy: -248.068994 where: bonds (distance) C4'-P energy: -36.497 bonds (distance) P-C4' energy: -56.529 flat angles C4'-P-C4' energy: -58.076 flat angles P-C4'-P energy: -36.302 tors. eta vs tors. theta energy: -60.664 Dist. restrs. and SS energy: 21.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -1124.902893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.902893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.208447 (E_RNA) where: Base-Base interactions energy: -814.759 where: short stacking energy: -331.166 Base-Backbone interact. energy: -0.021 local terms energy: -334.428753 where: bonds (distance) C4'-P energy: -65.195 bonds (distance) P-C4' energy: -50.742 flat angles C4'-P-C4' energy: -74.666 flat angles P-C4'-P energy: -53.038 tors. eta vs tors. theta energy: -90.788 Dist. restrs. and SS energy: 24.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -1098.997494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.997494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.895293 (E_RNA) where: Base-Base interactions energy: -813.589 where: short stacking energy: -338.406 Base-Backbone interact. energy: -0.145 local terms energy: -301.161850 where: bonds (distance) C4'-P energy: -55.543 bonds (distance) P-C4' energy: -51.539 flat angles C4'-P-C4' energy: -61.939 flat angles P-C4'-P energy: -41.659 tors. eta vs tors. theta energy: -90.482 Dist. restrs. and SS energy: 15.898 (S_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: 82 Temperature: 1.000000 Total energy: -1056.516615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.516615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.293363 (E_RNA) where: Base-Base interactions energy: -756.254 where: short stacking energy: -301.297 Base-Backbone interact. energy: -0.506 local terms energy: -312.533828 where: bonds (distance) C4'-P energy: -55.105 bonds (distance) P-C4' energy: -54.161 flat angles C4'-P-C4' energy: -63.348 flat angles P-C4'-P energy: -51.038 tors. eta vs tors. theta energy: -88.882 Dist. restrs. and SS energy: 12.777 (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: 10 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -1061.542515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.542515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.803236 (E_RNA) where: Base-Base interactions energy: -776.990 where: short stacking energy: -309.980 Base-Backbone interact. energy: -0.872 local terms energy: -305.941321 where: bonds (distance) C4'-P energy: -59.544 bonds (distance) P-C4' energy: -46.732 flat angles C4'-P-C4' energy: -64.670 flat angles P-C4'-P energy: -43.292 tors. eta vs tors. theta energy: -91.703 Dist. restrs. and SS energy: 22.261 (S_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: 82 Temperature: 1.100000 Total energy: -1003.591347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.591347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.701794 (E_RNA) where: Base-Base interactions energy: -732.623 where: short stacking energy: -285.420 Base-Backbone interact. energy: -0.729 local terms energy: -286.350160 where: bonds (distance) C4'-P energy: -47.149 bonds (distance) P-C4' energy: -56.135 flat angles C4'-P-C4' energy: -54.660 flat angles P-C4'-P energy: -43.872 tors. eta vs tors. theta energy: -84.534 Dist. restrs. and SS energy: 16.110 (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: 2 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -999.298645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.298645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.129895 (E_RNA) where: Base-Base interactions energy: -734.896 where: short stacking energy: -308.767 Base-Backbone interact. energy: 0.406 local terms energy: -281.639438 where: bonds (distance) C4'-P energy: -48.385 bonds (distance) P-C4' energy: -55.928 flat angles C4'-P-C4' energy: -55.311 flat angles P-C4'-P energy: -33.948 tors. eta vs tors. theta energy: -88.068 Dist. restrs. and SS energy: 16.831 (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: 9 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -963.441583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.441583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.848158 (E_RNA) where: Base-Base interactions energy: -695.272 where: short stacking energy: -286.483 Base-Backbone interact. energy: -1.331 local terms energy: -282.245530 where: bonds (distance) C4'-P energy: -46.153 bonds (distance) P-C4' energy: -52.517 flat angles C4'-P-C4' energy: -59.239 flat angles P-C4'-P energy: -42.799 tors. eta vs tors. theta energy: -81.538 Dist. restrs. and SS energy: 15.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -920.869340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.869340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.063266 (E_RNA) where: Base-Base interactions energy: -676.906 where: short stacking energy: -258.969 Base-Backbone interact. energy: 2.270 local terms energy: -261.427245 where: bonds (distance) C4'-P energy: -41.835 bonds (distance) P-C4' energy: -49.247 flat angles C4'-P-C4' energy: -57.195 flat angles P-C4'-P energy: -35.040 tors. eta vs tors. theta energy: -78.109 Dist. restrs. and SS energy: 15.194 (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: 5 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -903.113544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.113544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.174561 (E_RNA) where: Base-Base interactions energy: -663.144 where: short stacking energy: -278.373 Base-Backbone interact. energy: -1.497 local terms energy: -251.533691 where: bonds (distance) C4'-P energy: -38.481 bonds (distance) P-C4' energy: -44.551 flat angles C4'-P-C4' energy: -60.833 flat angles P-C4'-P energy: -33.571 tors. eta vs tors. theta energy: -74.099 Dist. restrs. and SS energy: 13.061 (S_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: 82 Temperature: 1.350000 Total energy: -846.950225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.950225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.609193 (E_RNA) where: Base-Base interactions energy: -628.802 where: short stacking energy: -246.436 Base-Backbone interact. energy: -1.030 local terms energy: -227.776879 where: bonds (distance) C4'-P energy: -41.668 bonds (distance) P-C4' energy: -40.195 flat angles C4'-P-C4' energy: -53.274 flat angles P-C4'-P energy: -33.463 tors. eta vs tors. theta energy: -59.176 Dist. restrs. and SS energy: 10.659 (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: 3 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -1114.263320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.263320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.462714 (E_RNA) where: Base-Base interactions energy: -810.475 where: short stacking energy: -325.571 Base-Backbone interact. energy: -0.352 local terms energy: -324.635397 where: bonds (distance) C4'-P energy: -58.943 bonds (distance) P-C4' energy: -62.099 flat angles C4'-P-C4' energy: -61.156 flat angles P-C4'-P energy: -46.960 tors. eta vs tors. theta energy: -95.479 Dist. restrs. and SS energy: 21.199 (S_DIST_RNA) chem. 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: -1101.666249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.666249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.195177 (E_RNA) where: Base-Base interactions energy: -799.706 where: short stacking energy: -320.222 Base-Backbone interact. energy: 3.307 local terms energy: -318.795950 where: bonds (distance) C4'-P energy: -51.082 bonds (distance) P-C4' energy: -63.393 flat angles C4'-P-C4' energy: -67.386 flat angles P-C4'-P energy: -43.296 tors. eta vs tors. theta energy: -93.639 Dist. restrs. and SS energy: 13.529 (S_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: 83 Temperature: 1.000000 Total energy: -1060.747180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.747180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.983808 (E_RNA) where: Base-Base interactions energy: -765.542 where: short stacking energy: -303.671 Base-Backbone interact. energy: 0.757 local terms energy: -308.199145 where: bonds (distance) C4'-P energy: -50.927 bonds (distance) P-C4' energy: -55.476 flat angles C4'-P-C4' energy: -64.529 flat angles P-C4'-P energy: -47.478 tors. eta vs tors. theta energy: -89.790 Dist. restrs. and SS energy: 12.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -1083.792252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.792252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.789053 (E_RNA) where: Base-Base interactions energy: -802.988 where: short stacking energy: -327.271 Base-Backbone interact. energy: 5.949 local terms energy: -305.749801 where: bonds (distance) C4'-P energy: -47.780 bonds (distance) P-C4' energy: -51.190 flat angles C4'-P-C4' energy: -68.105 flat angles P-C4'-P energy: -44.661 tors. eta vs tors. theta energy: -94.013 Dist. restrs. and SS energy: 18.997 (S_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: 83 Temperature: 1.100000 Total energy: -1047.154727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.154727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.879010 (E_RNA) where: Base-Base interactions energy: -750.911 where: short stacking energy: -298.585 Base-Backbone interact. energy: -1.005 local terms energy: -307.962506 where: bonds (distance) C4'-P energy: -55.730 bonds (distance) P-C4' energy: -62.091 flat angles C4'-P-C4' energy: -65.282 flat angles P-C4'-P energy: -40.293 tors. eta vs tors. theta energy: -84.567 Dist. restrs. and SS energy: 12.724 (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: 2 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -990.237070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.237070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.402372 (E_RNA) where: Base-Base interactions energy: -719.801 where: short stacking energy: -289.756 Base-Backbone interact. energy: 0.599 local terms energy: -291.200869 where: bonds (distance) C4'-P energy: -54.948 bonds (distance) P-C4' energy: -58.028 flat angles C4'-P-C4' energy: -63.053 flat angles P-C4'-P energy: -23.505 tors. eta vs tors. theta energy: -91.666 Dist. restrs. and SS energy: 20.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -942.245352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.245352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.723883 (E_RNA) where: Base-Base interactions energy: -684.545 where: short stacking energy: -264.692 Base-Backbone interact. energy: 5.399 local terms energy: -278.577766 where: bonds (distance) C4'-P energy: -57.240 bonds (distance) P-C4' energy: -55.813 flat angles C4'-P-C4' energy: -58.068 flat angles P-C4'-P energy: -30.239 tors. eta vs tors. theta energy: -77.217 Dist. restrs. and SS energy: 15.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -922.393591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.393591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.729031 (E_RNA) where: Base-Base interactions energy: -679.560 where: short stacking energy: -279.634 Base-Backbone interact. energy: -0.664 local terms energy: -253.505042 where: bonds (distance) C4'-P energy: -35.352 bonds (distance) P-C4' energy: -51.812 flat angles C4'-P-C4' energy: -53.647 flat angles P-C4'-P energy: -37.733 tors. eta vs tors. theta energy: -74.962 Dist. restrs. and SS energy: 11.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -880.119653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.119653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.411294 (E_RNA) where: Base-Base interactions energy: -661.512 where: short stacking energy: -232.868 Base-Backbone interact. energy: -0.648 local terms energy: -231.251564 where: bonds (distance) C4'-P energy: -33.603 bonds (distance) P-C4' energy: -41.085 flat angles C4'-P-C4' energy: -60.232 flat angles P-C4'-P energy: -27.938 tors. eta vs tors. theta energy: -68.393 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: 10, replica: 6 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -815.941577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.941577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.191937 (E_RNA) where: Base-Base interactions energy: -593.717 where: short stacking energy: -253.258 Base-Backbone interact. energy: -0.783 local terms energy: -236.692127 where: bonds (distance) C4'-P energy: -35.777 bonds (distance) P-C4' energy: -50.118 flat angles C4'-P-C4' energy: -53.708 flat angles P-C4'-P energy: -27.215 tors. eta vs tors. theta energy: -69.874 Dist. restrs. and SS energy: 15.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -1108.459666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.459666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.043647 (E_RNA) where: Base-Base interactions energy: -807.483 where: short stacking energy: -338.482 Base-Backbone interact. energy: 5.067 local terms energy: -320.627771 where: bonds (distance) C4'-P energy: -62.399 bonds (distance) P-C4' energy: -54.005 flat angles C4'-P-C4' energy: -63.628 flat angles P-C4'-P energy: -40.984 tors. eta vs tors. theta energy: -99.611 Dist. restrs. and SS energy: 14.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -1113.546892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.546892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.337458 (E_RNA) where: Base-Base interactions energy: -804.732 where: short stacking energy: -325.699 Base-Backbone interact. energy: 0.095 local terms energy: -327.700579 where: bonds (distance) C4'-P energy: -53.227 bonds (distance) P-C4' energy: -58.362 flat angles C4'-P-C4' energy: -66.058 flat angles P-C4'-P energy: -55.611 tors. eta vs tors. theta energy: -94.443 Dist. restrs. and SS energy: 18.791 (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: 4 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -1074.090384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.090384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.604198 (E_RNA) where: Base-Base interactions energy: -783.058 where: short stacking energy: -319.796 Base-Backbone interact. energy: -0.688 local terms energy: -306.858118 where: bonds (distance) C4'-P energy: -46.838 bonds (distance) P-C4' energy: -64.886 flat angles C4'-P-C4' energy: -60.151 flat angles P-C4'-P energy: -43.829 tors. eta vs tors. theta energy: -91.155 Dist. restrs. and SS energy: 16.514 (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: 10 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -1058.676297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.676297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.039450 (E_RNA) where: Base-Base interactions energy: -787.707 where: short stacking energy: -305.410 Base-Backbone interact. energy: 0.972 local terms energy: -293.305060 where: bonds (distance) C4'-P energy: -43.686 bonds (distance) P-C4' energy: -61.056 flat angles C4'-P-C4' energy: -59.106 flat angles P-C4'-P energy: -35.650 tors. eta vs tors. theta energy: -93.807 Dist. restrs. and SS energy: 21.363 (S_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: 84 Temperature: 1.100000 Total energy: -1014.579358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.579358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.341034 (E_RNA) where: Base-Base interactions energy: -746.122 where: short stacking energy: -289.675 Base-Backbone interact. energy: -1.328 local terms energy: -282.890676 where: bonds (distance) C4'-P energy: -39.058 bonds (distance) P-C4' energy: -56.240 flat angles C4'-P-C4' energy: -62.550 flat angles P-C4'-P energy: -38.733 tors. eta vs tors. theta energy: -86.309 Dist. restrs. and SS energy: 15.762 (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: 84 Temperature: 1.150000 Total energy: -985.106321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.106321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.344442 (E_RNA) where: Base-Base interactions energy: -722.480 where: short stacking energy: -287.411 Base-Backbone interact. energy: 2.603 local terms energy: -288.467115 where: bonds (distance) C4'-P energy: -50.047 bonds (distance) P-C4' energy: -46.698 flat angles C4'-P-C4' energy: -65.516 flat angles P-C4'-P energy: -40.311 tors. eta vs tors. theta energy: -85.895 Dist. restrs. and SS energy: 23.238 (S_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: 84 Temperature: 1.200000 Total energy: -975.391831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.391831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.046771 (E_RNA) where: Base-Base interactions energy: -706.268 where: short stacking energy: -285.530 Base-Backbone interact. energy: 0.282 local terms energy: -283.061206 where: bonds (distance) C4'-P energy: -53.204 bonds (distance) P-C4' energy: -46.789 flat angles C4'-P-C4' energy: -55.373 flat angles P-C4'-P energy: -42.044 tors. eta vs tors. theta energy: -85.652 Dist. restrs. and SS energy: 13.655 (S_DIST_RNA) chem. 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: -911.817591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.817591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.046638 (E_RNA) where: Base-Base interactions energy: -673.940 where: short stacking energy: -263.482 Base-Backbone interact. energy: -1.065 local terms energy: -251.042346 where: bonds (distance) C4'-P energy: -46.760 bonds (distance) P-C4' energy: -50.570 flat angles C4'-P-C4' energy: -58.979 flat angles P-C4'-P energy: -29.800 tors. eta vs tors. theta energy: -64.933 Dist. restrs. and SS energy: 14.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -864.669295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.669295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.351944 (E_RNA) where: Base-Base interactions energy: -655.211 where: short stacking energy: -249.535 Base-Backbone interact. energy: -1.596 local terms energy: -220.544823 where: bonds (distance) C4'-P energy: -27.544 bonds (distance) P-C4' energy: -39.279 flat angles C4'-P-C4' energy: -54.880 flat angles P-C4'-P energy: -35.142 tors. eta vs tors. theta energy: -63.700 Dist. restrs. and SS energy: 12.683 (S_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: 84 Temperature: 1.350000 Total energy: -800.561243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.561243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.778442 (E_RNA) where: Base-Base interactions energy: -608.426 where: short stacking energy: -235.752 Base-Backbone interact. energy: 0.494 local terms energy: -212.846338 where: bonds (distance) C4'-P energy: -43.908 bonds (distance) P-C4' energy: -39.574 flat angles C4'-P-C4' energy: -37.655 flat angles P-C4'-P energy: -33.610 tors. eta vs tors. theta energy: -58.100 Dist. restrs. and SS energy: 20.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -1120.447245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.447245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.986180 (E_RNA) where: Base-Base interactions energy: -811.548 where: short stacking energy: -332.294 Base-Backbone interact. energy: 2.247 local terms energy: -323.685254 where: bonds (distance) C4'-P energy: -61.934 bonds (distance) P-C4' energy: -54.089 flat angles C4'-P-C4' energy: -71.537 flat angles P-C4'-P energy: -42.388 tors. eta vs tors. theta energy: -93.737 Dist. restrs. and SS energy: 12.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -1098.161869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.161869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.912063 (E_RNA) where: Base-Base interactions energy: -801.909 where: short stacking energy: -320.987 Base-Backbone interact. energy: -1.178 local terms energy: -315.825248 where: bonds (distance) C4'-P energy: -63.271 bonds (distance) P-C4' energy: -54.201 flat angles C4'-P-C4' energy: -63.743 flat angles P-C4'-P energy: -38.774 tors. eta vs tors. theta energy: -95.836 Dist. restrs. and SS energy: 20.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -1076.963356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.963356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.764335 (E_RNA) where: Base-Base interactions energy: -786.037 where: short stacking energy: -327.196 Base-Backbone interact. energy: -0.681 local terms energy: -306.046483 where: bonds (distance) C4'-P energy: -56.012 bonds (distance) P-C4' energy: -49.175 flat angles C4'-P-C4' energy: -69.724 flat angles P-C4'-P energy: -43.299 tors. eta vs tors. theta energy: -87.836 Dist. restrs. and SS energy: 15.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -1050.285098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.285098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.856411 (E_RNA) where: Base-Base interactions energy: -759.200 where: short stacking energy: -315.728 Base-Backbone interact. energy: 0.400 local terms energy: -310.056592 where: bonds (distance) C4'-P energy: -53.702 bonds (distance) P-C4' energy: -58.509 flat angles C4'-P-C4' energy: -56.471 flat angles P-C4'-P energy: -48.267 tors. eta vs tors. theta energy: -93.108 Dist. restrs. and SS energy: 18.571 (S_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: 85 Temperature: 1.100000 Total energy: -1008.626977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.626977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.980418 (E_RNA) where: Base-Base interactions energy: -718.587 where: short stacking energy: -295.832 Base-Backbone interact. energy: -1.259 local terms energy: -303.134122 where: bonds (distance) C4'-P energy: -60.644 bonds (distance) P-C4' energy: -55.297 flat angles C4'-P-C4' energy: -67.090 flat angles P-C4'-P energy: -37.937 tors. eta vs tors. theta energy: -82.166 Dist. restrs. and SS energy: 14.353 (S_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: 85 Temperature: 1.150000 Total energy: -1001.792706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.792706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.168189 (E_RNA) where: Base-Base interactions energy: -731.209 where: short stacking energy: -288.373 Base-Backbone interact. energy: 0.008 local terms energy: -284.966930 where: bonds (distance) C4'-P energy: -48.165 bonds (distance) P-C4' energy: -54.574 flat angles C4'-P-C4' energy: -62.471 flat angles P-C4'-P energy: -35.471 tors. eta vs tors. theta energy: -84.287 Dist. restrs. and SS energy: 14.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -957.989489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.989489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.730963 (E_RNA) where: Base-Base interactions energy: -702.085 where: short stacking energy: -295.227 Base-Backbone interact. energy: -1.663 local terms energy: -270.983417 where: bonds (distance) C4'-P energy: -49.328 bonds (distance) P-C4' energy: -47.517 flat angles C4'-P-C4' energy: -59.868 flat angles P-C4'-P energy: -28.344 tors. eta vs tors. theta energy: -85.927 Dist. restrs. and SS energy: 16.741 (S_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: 85 Temperature: 1.250000 Total energy: -883.143315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.143315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.936944 (E_RNA) where: Base-Base interactions energy: -648.057 where: short stacking energy: -262.064 Base-Backbone interact. energy: 2.539 local terms energy: -253.419285 where: bonds (distance) C4'-P energy: -36.752 bonds (distance) P-C4' energy: -49.909 flat angles C4'-P-C4' energy: -57.366 flat angles P-C4'-P energy: -31.757 tors. eta vs tors. theta energy: -77.635 Dist. restrs. and SS energy: 15.794 (S_DIST_RNA) chem. 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: -884.617387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.617387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.892525 (E_RNA) where: Base-Base interactions energy: -654.891 where: short stacking energy: -257.991 Base-Backbone interact. energy: -2.521 local terms energy: -243.480546 where: bonds (distance) C4'-P energy: -41.593 bonds (distance) P-C4' energy: -48.457 flat angles C4'-P-C4' energy: -53.087 flat angles P-C4'-P energy: -30.085 tors. eta vs tors. theta energy: -70.260 Dist. restrs. and SS energy: 16.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -800.950722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.950722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.494816 (E_RNA) where: Base-Base interactions energy: -592.444 where: short stacking energy: -227.425 Base-Backbone interact. energy: -1.032 local terms energy: -220.019146 where: bonds (distance) C4'-P energy: -35.454 bonds (distance) P-C4' energy: -53.975 flat angles C4'-P-C4' energy: -54.896 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -54.366 Dist. restrs. and SS energy: 12.544 (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: 1 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -1121.449172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.449172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.612333 (E_RNA) where: Base-Base interactions energy: -814.489 where: short stacking energy: -331.063 Base-Backbone interact. energy: 4.109 local terms energy: -326.232298 where: bonds (distance) C4'-P energy: -60.657 bonds (distance) P-C4' energy: -54.236 flat angles C4'-P-C4' energy: -69.275 flat angles P-C4'-P energy: -44.791 tors. eta vs tors. theta energy: -97.273 Dist. restrs. and SS energy: 15.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -1113.616509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.616509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.520896 (E_RNA) where: Base-Base interactions energy: -806.525 where: short stacking energy: -321.319 Base-Backbone interact. energy: 0.661 local terms energy: -329.657336 where: bonds (distance) C4'-P energy: -55.659 bonds (distance) P-C4' energy: -58.340 flat angles C4'-P-C4' energy: -72.657 flat angles P-C4'-P energy: -45.413 tors. eta vs tors. theta energy: -97.588 Dist. restrs. and SS energy: 21.904 (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: 10 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -1064.488217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.488217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.294396 (E_RNA) where: Base-Base interactions energy: -778.940 where: short stacking energy: -312.789 Base-Backbone interact. energy: 0.698 local terms energy: -306.052533 where: bonds (distance) C4'-P energy: -63.549 bonds (distance) P-C4' energy: -51.051 flat angles C4'-P-C4' energy: -60.065 flat angles P-C4'-P energy: -42.152 tors. eta vs tors. theta energy: -89.236 Dist. restrs. and SS energy: 19.806 (S_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: 86 Temperature: 1.050000 Total energy: -1043.368347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.368347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.242901 (E_RNA) where: Base-Base interactions energy: -756.441 where: short stacking energy: -316.380 Base-Backbone interact. energy: 0.369 local terms energy: -302.170835 where: bonds (distance) C4'-P energy: -48.316 bonds (distance) P-C4' energy: -50.439 flat angles C4'-P-C4' energy: -68.677 flat angles P-C4'-P energy: -44.716 tors. eta vs tors. theta energy: -90.023 Dist. restrs. and SS energy: 14.875 (S_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: 86 Temperature: 1.100000 Total energy: -994.264419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.264419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.923866 (E_RNA) where: Base-Base interactions energy: -730.892 where: short stacking energy: -288.515 Base-Backbone interact. energy: 5.351 local terms energy: -284.382933 where: bonds (distance) C4'-P energy: -51.653 bonds (distance) P-C4' energy: -49.018 flat angles C4'-P-C4' energy: -60.523 flat angles P-C4'-P energy: -52.056 tors. eta vs tors. theta energy: -71.133 Dist. restrs. and SS energy: 15.659 (S_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: 86 Temperature: 1.150000 Total energy: -982.147595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.147595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.133070 (E_RNA) where: Base-Base interactions energy: -717.183 where: short stacking energy: -285.763 Base-Backbone interact. energy: 2.776 local terms energy: -277.726657 where: bonds (distance) C4'-P energy: -53.362 bonds (distance) P-C4' energy: -57.885 flat angles C4'-P-C4' energy: -62.039 flat angles P-C4'-P energy: -29.812 tors. eta vs tors. theta energy: -74.628 Dist. restrs. and SS energy: 9.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -968.253464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.253464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.238310 (E_RNA) where: Base-Base interactions energy: -720.193 where: short stacking energy: -276.534 Base-Backbone interact. energy: 5.680 local terms energy: -275.725180 where: bonds (distance) C4'-P energy: -50.976 bonds (distance) P-C4' energy: -49.040 flat angles C4'-P-C4' energy: -57.288 flat angles P-C4'-P energy: -37.818 tors. eta vs tors. theta energy: -80.603 Dist. restrs. and SS energy: 21.985 (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: 7 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -896.228573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.228573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.222278 (E_RNA) where: Base-Base interactions energy: -679.759 where: short stacking energy: -261.736 Base-Backbone interact. energy: 5.978 local terms energy: -239.440514 where: bonds (distance) C4'-P energy: -41.295 bonds (distance) P-C4' energy: -53.064 flat angles C4'-P-C4' energy: -45.157 flat angles P-C4'-P energy: -35.241 tors. eta vs tors. theta energy: -64.682 Dist. restrs. and SS energy: 16.994 (S_DIST_RNA) chem. 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: -915.539913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.539913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.032978 (E_RNA) where: Base-Base interactions energy: -691.727 where: short stacking energy: -273.904 Base-Backbone interact. energy: 6.927 local terms energy: -242.232933 where: bonds (distance) C4'-P energy: -45.905 bonds (distance) P-C4' energy: -40.808 flat angles C4'-P-C4' energy: -56.579 flat angles P-C4'-P energy: -27.291 tors. eta vs tors. theta energy: -71.650 Dist. restrs. and SS energy: 11.493 (S_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: 86 Temperature: 1.350000 Total energy: -789.027933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.027933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.553027 (E_RNA) where: Base-Base interactions energy: -560.384 where: short stacking energy: -218.849 Base-Backbone interact. energy: 2.063 local terms energy: -245.231523 where: bonds (distance) C4'-P energy: -48.846 bonds (distance) P-C4' energy: -49.029 flat angles C4'-P-C4' energy: -59.262 flat angles P-C4'-P energy: -27.380 tors. eta vs tors. theta energy: -60.715 Dist. restrs. and SS energy: 14.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -1111.141775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.141775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.421178 (E_RNA) where: Base-Base interactions energy: -802.518 where: short stacking energy: -321.414 Base-Backbone interact. energy: 0.214 local terms energy: -323.117267 where: bonds (distance) C4'-P energy: -56.302 bonds (distance) P-C4' energy: -51.483 flat angles C4'-P-C4' energy: -72.058 flat angles P-C4'-P energy: -49.861 tors. eta vs tors. theta energy: -93.412 Dist. restrs. and SS energy: 14.279 (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: 3 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -1115.442496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.442496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.629708 (E_RNA) where: Base-Base interactions energy: -818.613 where: short stacking energy: -334.426 Base-Backbone interact. energy: -0.450 local terms energy: -317.567359 where: bonds (distance) C4'-P energy: -49.293 bonds (distance) P-C4' energy: -57.485 flat angles C4'-P-C4' energy: -72.976 flat angles P-C4'-P energy: -43.791 tors. eta vs tors. theta energy: -94.022 Dist. restrs. and SS energy: 21.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -1072.610001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.610001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.857573 (E_RNA) where: Base-Base interactions energy: -797.389 where: short stacking energy: -322.807 Base-Backbone interact. energy: 4.373 local terms energy: -299.841209 where: bonds (distance) C4'-P energy: -47.895 bonds (distance) P-C4' energy: -52.473 flat angles C4'-P-C4' energy: -68.790 flat angles P-C4'-P energy: -41.609 tors. eta vs tors. theta energy: -89.075 Dist. restrs. and SS energy: 20.248 (S_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: 87 Temperature: 1.050000 Total energy: -1053.065402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.065402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.960499 (E_RNA) where: Base-Base interactions energy: -784.006 where: short stacking energy: -314.094 Base-Backbone interact. energy: -2.033 local terms energy: -287.920943 where: bonds (distance) C4'-P energy: -44.963 bonds (distance) P-C4' energy: -45.226 flat angles C4'-P-C4' energy: -62.920 flat angles P-C4'-P energy: -43.529 tors. eta vs tors. theta energy: -91.283 Dist. restrs. and SS energy: 20.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -1002.296018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.296018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.989433 (E_RNA) where: Base-Base interactions energy: -729.171 where: short stacking energy: -299.616 Base-Backbone interact. energy: 4.869 local terms energy: -292.687644 where: bonds (distance) C4'-P energy: -56.343 bonds (distance) P-C4' energy: -59.519 flat angles C4'-P-C4' energy: -58.343 flat angles P-C4'-P energy: -33.321 tors. eta vs tors. theta energy: -85.163 Dist. restrs. and SS energy: 14.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -981.315926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.315926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.293418 (E_RNA) where: Base-Base interactions energy: -714.448 where: short stacking energy: -268.691 Base-Backbone interact. energy: 5.250 local terms energy: -290.094774 where: bonds (distance) C4'-P energy: -61.005 bonds (distance) P-C4' energy: -61.180 flat angles C4'-P-C4' energy: -53.629 flat angles P-C4'-P energy: -37.564 tors. eta vs tors. theta energy: -76.717 Dist. restrs. and SS energy: 17.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -949.241900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.241900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.439921 (E_RNA) where: Base-Base interactions energy: -697.973 where: short stacking energy: -278.312 Base-Backbone interact. energy: -0.502 local terms energy: -263.964789 where: bonds (distance) C4'-P energy: -38.497 bonds (distance) P-C4' energy: -56.950 flat angles C4'-P-C4' energy: -52.802 flat angles P-C4'-P energy: -38.981 tors. eta vs tors. theta energy: -76.736 Dist. restrs. and SS energy: 13.198 (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: 87 Temperature: 1.250000 Total energy: -895.116881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.116881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.643738 (E_RNA) where: Base-Base interactions energy: -640.514 where: short stacking energy: -249.730 Base-Backbone interact. energy: -1.539 local terms energy: -265.590759 where: bonds (distance) C4'-P energy: -47.156 bonds (distance) P-C4' energy: -59.196 flat angles C4'-P-C4' energy: -52.073 flat angles P-C4'-P energy: -41.327 tors. eta vs tors. theta energy: -65.840 Dist. restrs. and SS energy: 12.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -871.987672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.987672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.913926 (E_RNA) where: Base-Base interactions energy: -665.450 where: short stacking energy: -241.570 Base-Backbone interact. energy: 0.135 local terms energy: -222.599114 where: bonds (distance) C4'-P energy: -47.324 bonds (distance) P-C4' energy: -40.398 flat angles C4'-P-C4' energy: -48.259 flat angles P-C4'-P energy: -27.564 tors. eta vs tors. theta energy: -59.054 Dist. restrs. and SS energy: 15.926 (S_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: 87 Temperature: 1.350000 Total energy: -824.030843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.030843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.354577 (E_RNA) where: Base-Base interactions energy: -591.165 where: short stacking energy: -236.393 Base-Backbone interact. energy: -1.864 local terms energy: -246.325655 where: bonds (distance) C4'-P energy: -33.592 bonds (distance) P-C4' energy: -46.734 flat angles C4'-P-C4' energy: -65.769 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -74.461 Dist. restrs. and SS energy: 15.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -1120.853955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.853955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.711520 (E_RNA) where: Base-Base interactions energy: -811.361 where: short stacking energy: -328.677 Base-Backbone interact. energy: -0.977 local terms energy: -327.374005 where: bonds (distance) C4'-P energy: -60.303 bonds (distance) P-C4' energy: -58.354 flat angles C4'-P-C4' energy: -69.901 flat angles P-C4'-P energy: -44.786 tors. eta vs tors. theta energy: -94.030 Dist. restrs. and SS energy: 18.858 (S_DIST_RNA) chem. 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: -1096.548890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.548890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.377724 (E_RNA) where: Base-Base interactions energy: -800.595 where: short stacking energy: -322.414 Base-Backbone interact. energy: 4.236 local terms energy: -315.018914 where: bonds (distance) C4'-P energy: -51.743 bonds (distance) P-C4' energy: -61.607 flat angles C4'-P-C4' energy: -64.430 flat angles P-C4'-P energy: -42.728 tors. eta vs tors. theta energy: -94.510 Dist. restrs. and SS energy: 14.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -1082.411500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.411500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.378570 (E_RNA) where: Base-Base interactions energy: -796.966 where: short stacking energy: -318.976 Base-Backbone interact. energy: 6.753 local terms energy: -309.165922 where: bonds (distance) C4'-P energy: -51.452 bonds (distance) P-C4' energy: -61.949 flat angles C4'-P-C4' energy: -68.075 flat angles P-C4'-P energy: -40.725 tors. eta vs tors. theta energy: -86.965 Dist. restrs. and SS energy: 16.967 (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: 4 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -1068.977106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.977106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.114592 (E_RNA) where: Base-Base interactions energy: -798.195 where: short stacking energy: -320.883 Base-Backbone interact. energy: -2.075 local terms energy: -289.843998 where: bonds (distance) C4'-P energy: -51.142 bonds (distance) P-C4' energy: -40.687 flat angles C4'-P-C4' energy: -63.874 flat angles P-C4'-P energy: -47.596 tors. eta vs tors. theta energy: -86.545 Dist. restrs. and SS energy: 21.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -995.908834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.908834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.874603 (E_RNA) where: Base-Base interactions energy: -722.973 where: short stacking energy: -287.959 Base-Backbone interact. energy: -0.646 local terms energy: -293.256320 where: bonds (distance) C4'-P energy: -49.658 bonds (distance) P-C4' energy: -54.039 flat angles C4'-P-C4' energy: -63.662 flat angles P-C4'-P energy: -38.537 tors. eta vs tors. theta energy: -87.360 Dist. restrs. and SS energy: 20.966 (S_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: 88 Temperature: 1.150000 Total energy: -974.494593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.494593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.286196 (E_RNA) where: Base-Base interactions energy: -708.120 where: short stacking energy: -275.957 Base-Backbone interact. energy: 3.990 local terms energy: -286.155954 where: bonds (distance) C4'-P energy: -55.563 bonds (distance) P-C4' energy: -52.170 flat angles C4'-P-C4' energy: -51.784 flat angles P-C4'-P energy: -42.759 tors. eta vs tors. theta energy: -83.880 Dist. restrs. and SS energy: 15.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -953.183800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.183800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.840277 (E_RNA) where: Base-Base interactions energy: -688.777 where: short stacking energy: -274.538 Base-Backbone interact. energy: -1.304 local terms energy: -276.759087 where: bonds (distance) C4'-P energy: -50.184 bonds (distance) P-C4' energy: -50.601 flat angles C4'-P-C4' energy: -58.625 flat angles P-C4'-P energy: -34.882 tors. eta vs tors. theta energy: -82.467 Dist. restrs. and SS energy: 13.656 (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: 5 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -890.306501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.306501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.389686 (E_RNA) where: Base-Base interactions energy: -663.401 where: short stacking energy: -248.014 Base-Backbone interact. energy: -0.469 local terms energy: -242.519015 where: bonds (distance) C4'-P energy: -39.193 bonds (distance) P-C4' energy: -45.073 flat angles C4'-P-C4' energy: -54.437 flat angles P-C4'-P energy: -32.667 tors. eta vs tors. theta energy: -71.150 Dist. restrs. and SS energy: 16.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -866.851812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.851812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.890257 (E_RNA) where: Base-Base interactions energy: -629.991 where: short stacking energy: -243.755 Base-Backbone interact. energy: 0.188 local terms energy: -249.086666 where: bonds (distance) C4'-P energy: -39.298 bonds (distance) P-C4' energy: -52.668 flat angles C4'-P-C4' energy: -53.870 flat angles P-C4'-P energy: -39.488 tors. eta vs tors. theta energy: -63.763 Dist. restrs. and SS energy: 12.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -817.539129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.539129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.731410 (E_RNA) where: Base-Base interactions energy: -592.447 where: short stacking energy: -230.087 Base-Backbone interact. energy: -0.300 local terms energy: -236.985104 where: bonds (distance) C4'-P energy: -42.392 bonds (distance) P-C4' energy: -38.201 flat angles C4'-P-C4' energy: -53.674 flat angles P-C4'-P energy: -30.525 tors. eta vs tors. theta energy: -72.192 Dist. restrs. and SS energy: 12.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -1116.378644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.378644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.944312 (E_RNA) where: Base-Base interactions energy: -818.137 where: short stacking energy: -320.499 Base-Backbone interact. energy: 1.795 local terms energy: -319.602160 where: bonds (distance) C4'-P energy: -51.700 bonds (distance) P-C4' energy: -62.560 flat angles C4'-P-C4' energy: -61.644 flat angles P-C4'-P energy: -48.492 tors. eta vs tors. theta energy: -95.206 Dist. restrs. and SS energy: 19.566 (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: 1 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -1098.185386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.185386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.528929 (E_RNA) where: Base-Base interactions energy: -803.380 where: short stacking energy: -326.911 Base-Backbone interact. energy: 0.385 local terms energy: -311.533835 where: bonds (distance) C4'-P energy: -51.252 bonds (distance) P-C4' energy: -56.468 flat angles C4'-P-C4' energy: -68.768 flat angles P-C4'-P energy: -39.793 tors. eta vs tors. theta energy: -95.253 Dist. restrs. and SS energy: 16.344 (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: 10 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -1090.553530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.553530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.027247 (E_RNA) where: Base-Base interactions energy: -794.714 where: short stacking energy: -317.701 Base-Backbone interact. energy: -1.030 local terms energy: -312.282543 where: bonds (distance) C4'-P energy: -53.961 bonds (distance) P-C4' energy: -55.133 flat angles C4'-P-C4' energy: -66.614 flat angles P-C4'-P energy: -39.646 tors. eta vs tors. theta energy: -96.929 Dist. restrs. and SS energy: 17.474 (S_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: 89 Temperature: 1.050000 Total energy: -1067.430676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.430676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.340134 (E_RNA) where: Base-Base interactions energy: -788.133 where: short stacking energy: -302.847 Base-Backbone interact. energy: 4.077 local terms energy: -305.283604 where: bonds (distance) C4'-P energy: -53.264 bonds (distance) P-C4' energy: -61.590 flat angles C4'-P-C4' energy: -63.184 flat angles P-C4'-P energy: -38.201 tors. eta vs tors. theta energy: -89.045 Dist. restrs. and SS energy: 21.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -1015.929769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.929769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.399670 (E_RNA) where: Base-Base interactions energy: -735.198 where: short stacking energy: -308.256 Base-Backbone interact. energy: 5.009 local terms energy: -307.210100 where: bonds (distance) C4'-P energy: -59.280 bonds (distance) P-C4' energy: -49.088 flat angles C4'-P-C4' energy: -63.004 flat angles P-C4'-P energy: -46.504 tors. eta vs tors. theta energy: -89.335 Dist. restrs. and SS energy: 21.470 (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: 9 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -995.782201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.782201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.717548 (E_RNA) where: Base-Base interactions energy: -737.603 where: short stacking energy: -296.965 Base-Backbone interact. energy: 5.572 local terms energy: -279.686584 where: bonds (distance) C4'-P energy: -50.934 bonds (distance) P-C4' energy: -43.764 flat angles C4'-P-C4' energy: -65.894 flat angles P-C4'-P energy: -39.528 tors. eta vs tors. theta energy: -79.568 Dist. restrs. and SS energy: 15.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -963.793955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.793955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.845187 (E_RNA) where: Base-Base interactions energy: -693.176 where: short stacking energy: -273.816 Base-Backbone interact. energy: -2.230 local terms energy: -281.439737 where: bonds (distance) C4'-P energy: -45.154 bonds (distance) P-C4' energy: -55.679 flat angles C4'-P-C4' energy: -62.794 flat angles P-C4'-P energy: -42.489 tors. eta vs tors. theta energy: -75.324 Dist. restrs. and SS energy: 13.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -896.885310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.885310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.270255 (E_RNA) where: Base-Base interactions energy: -660.151 where: short stacking energy: -263.836 Base-Backbone interact. energy: -1.314 local terms energy: -251.804870 where: bonds (distance) C4'-P energy: -36.094 bonds (distance) P-C4' energy: -48.027 flat angles C4'-P-C4' energy: -58.988 flat angles P-C4'-P energy: -36.304 tors. eta vs tors. theta energy: -72.391 Dist. restrs. and SS energy: 16.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -894.192676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.192676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.911252 (E_RNA) where: Base-Base interactions energy: -650.095 where: short stacking energy: -255.248 Base-Backbone interact. energy: 1.044 local terms energy: -255.860125 where: bonds (distance) C4'-P energy: -54.570 bonds (distance) P-C4' energy: -45.955 flat angles C4'-P-C4' energy: -49.067 flat angles P-C4'-P energy: -37.054 tors. eta vs tors. theta energy: -69.215 Dist. restrs. and SS energy: 10.719 (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: 6 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -777.357794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.357794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.481063 (E_RNA) where: Base-Base interactions energy: -561.615 where: short stacking energy: -227.631 Base-Backbone interact. energy: 2.215 local terms energy: -234.081198 where: bonds (distance) C4'-P energy: -42.119 bonds (distance) P-C4' energy: -45.255 flat angles C4'-P-C4' energy: -56.001 flat angles P-C4'-P energy: -28.864 tors. eta vs tors. theta energy: -61.842 Dist. restrs. and SS energy: 16.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -1110.435765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.435765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.792109 (E_RNA) where: Base-Base interactions energy: -800.321 where: short stacking energy: -333.254 Base-Backbone interact. energy: 8.008 local terms energy: -332.479115 where: bonds (distance) C4'-P energy: -58.741 bonds (distance) P-C4' energy: -63.365 flat angles C4'-P-C4' energy: -68.763 flat angles P-C4'-P energy: -48.166 tors. eta vs tors. theta energy: -93.444 Dist. restrs. and SS energy: 14.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -1121.406309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.406309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.621162 (E_RNA) where: Base-Base interactions energy: -807.881 where: short stacking energy: -336.593 Base-Backbone interact. energy: -1.336 local terms energy: -331.403888 where: bonds (distance) C4'-P energy: -60.160 bonds (distance) P-C4' energy: -58.326 flat angles C4'-P-C4' energy: -66.538 flat angles P-C4'-P energy: -48.061 tors. eta vs tors. theta energy: -98.318 Dist. restrs. and SS energy: 19.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -1071.103299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.103299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.756016 (E_RNA) where: Base-Base interactions energy: -779.216 where: short stacking energy: -311.352 Base-Backbone interact. energy: 5.682 local terms energy: -315.221480 where: bonds (distance) C4'-P energy: -54.325 bonds (distance) P-C4' energy: -57.062 flat angles C4'-P-C4' energy: -69.035 flat angles P-C4'-P energy: -43.768 tors. eta vs tors. theta energy: -91.032 Dist. restrs. and SS energy: 17.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -1056.154253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.154253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.761474 (E_RNA) where: Base-Base interactions energy: -780.343 where: short stacking energy: -301.864 Base-Backbone interact. energy: -1.195 local terms energy: -295.223016 where: bonds (distance) C4'-P energy: -56.814 bonds (distance) P-C4' energy: -46.882 flat angles C4'-P-C4' energy: -60.535 flat angles P-C4'-P energy: -46.552 tors. eta vs tors. theta energy: -84.439 Dist. restrs. and SS energy: 20.607 (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: 2 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -1008.882273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.882273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.010588 (E_RNA) where: Base-Base interactions energy: -741.619 where: short stacking energy: -289.281 Base-Backbone interact. energy: 8.786 local terms energy: -294.177033 where: bonds (distance) C4'-P energy: -45.496 bonds (distance) P-C4' energy: -57.947 flat angles C4'-P-C4' energy: -60.265 flat angles P-C4'-P energy: -41.383 tors. eta vs tors. theta energy: -89.086 Dist. restrs. and SS energy: 18.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -988.251504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.251504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.269464 (E_RNA) where: Base-Base interactions energy: -722.124 where: short stacking energy: -295.529 Base-Backbone interact. energy: 0.798 local terms energy: -283.943373 where: bonds (distance) C4'-P energy: -49.583 bonds (distance) P-C4' energy: -54.109 flat angles C4'-P-C4' energy: -62.106 flat angles P-C4'-P energy: -36.855 tors. eta vs tors. theta energy: -81.289 Dist. restrs. and SS energy: 17.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -922.804624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.804624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.571961 (E_RNA) where: Base-Base interactions energy: -678.898 where: short stacking energy: -272.631 Base-Backbone interact. energy: -0.947 local terms energy: -259.726440 where: bonds (distance) C4'-P energy: -42.811 bonds (distance) P-C4' energy: -55.686 flat angles C4'-P-C4' energy: -58.539 flat angles P-C4'-P energy: -30.460 tors. eta vs tors. theta energy: -72.231 Dist. restrs. and SS energy: 16.767 (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: 8 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -957.359850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.359850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.814920 (E_RNA) where: Base-Base interactions energy: -705.799 where: short stacking energy: -275.567 Base-Backbone interact. energy: -1.223 local terms energy: -264.792907 where: bonds (distance) C4'-P energy: -47.504 bonds (distance) P-C4' energy: -50.776 flat angles C4'-P-C4' energy: -61.934 flat angles P-C4'-P energy: -25.989 tors. eta vs tors. theta energy: -78.589 Dist. restrs. and SS energy: 14.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -843.686240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.686240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.668762 (E_RNA) where: Base-Base interactions energy: -622.320 where: short stacking energy: -239.519 Base-Backbone interact. energy: -1.044 local terms energy: -235.305379 where: bonds (distance) C4'-P energy: -49.498 bonds (distance) P-C4' energy: -39.745 flat angles C4'-P-C4' energy: -52.017 flat angles P-C4'-P energy: -30.002 tors. eta vs tors. theta energy: -64.043 Dist. restrs. and SS energy: 14.983 (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: 6 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -755.501597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.501597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.221893 (E_RNA) where: Base-Base interactions energy: -554.356 where: short stacking energy: -217.739 Base-Backbone interact. energy: 0.851 local terms energy: -215.717823 where: bonds (distance) C4'-P energy: -35.984 bonds (distance) P-C4' energy: -46.478 flat angles C4'-P-C4' energy: -51.212 flat angles P-C4'-P energy: -19.504 tors. eta vs tors. theta energy: -62.539 Dist. restrs. and SS energy: 13.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -1129.356435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.356435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.684472 (E_RNA) where: Base-Base interactions energy: -811.441 where: short stacking energy: -344.922 Base-Backbone interact. energy: -0.150 local terms energy: -333.093462 where: bonds (distance) C4'-P energy: -56.088 bonds (distance) P-C4' energy: -61.606 flat angles C4'-P-C4' energy: -72.107 flat angles P-C4'-P energy: -49.873 tors. eta vs tors. theta energy: -93.420 Dist. restrs. and SS energy: 15.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -1095.973101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.973101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.913284 (E_RNA) where: Base-Base interactions energy: -810.942 where: short stacking energy: -327.422 Base-Backbone interact. energy: 3.932 local terms energy: -309.903176 where: bonds (distance) C4'-P energy: -56.510 bonds (distance) P-C4' energy: -51.400 flat angles C4'-P-C4' energy: -64.014 flat angles P-C4'-P energy: -43.070 tors. eta vs tors. theta energy: -94.910 Dist. restrs. and SS energy: 20.940 (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: 10 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -1075.358848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.358848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.848966 (E_RNA) where: Base-Base interactions energy: -791.044 where: short stacking energy: -313.865 Base-Backbone interact. energy: 1.861 local terms energy: -303.665496 where: bonds (distance) C4'-P energy: -54.710 bonds (distance) P-C4' energy: -56.173 flat angles C4'-P-C4' energy: -62.621 flat angles P-C4'-P energy: -38.293 tors. eta vs tors. theta energy: -91.867 Dist. restrs. and SS energy: 17.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -1053.094526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.094526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.413505 (E_RNA) where: Base-Base interactions energy: -768.466 where: short stacking energy: -296.598 Base-Backbone interact. energy: 5.072 local terms energy: -312.019859 where: bonds (distance) C4'-P energy: -52.150 bonds (distance) P-C4' energy: -61.891 flat angles C4'-P-C4' energy: -64.693 flat angles P-C4'-P energy: -47.441 tors. eta vs tors. theta energy: -85.844 Dist. restrs. and SS energy: 22.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -995.771903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.771903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.748152 (E_RNA) where: Base-Base interactions energy: -744.135 where: short stacking energy: -292.381 Base-Backbone interact. energy: -0.204 local terms energy: -272.408793 where: bonds (distance) C4'-P energy: -40.696 bonds (distance) P-C4' energy: -50.646 flat angles C4'-P-C4' energy: -56.115 flat angles P-C4'-P energy: -45.034 tors. eta vs tors. theta energy: -79.918 Dist. restrs. and SS energy: 20.976 (S_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: -978.981424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.981424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.715135 (E_RNA) where: Base-Base interactions energy: -720.901 where: short stacking energy: -285.780 Base-Backbone interact. energy: -0.313 local terms energy: -274.501126 where: bonds (distance) C4'-P energy: -49.055 bonds (distance) P-C4' energy: -54.436 flat angles C4'-P-C4' energy: -53.727 flat angles P-C4'-P energy: -38.877 tors. eta vs tors. theta energy: -78.405 Dist. restrs. and SS energy: 16.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -983.461382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.461382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.200899 (E_RNA) where: Base-Base interactions energy: -722.997 where: short stacking energy: -286.130 Base-Backbone interact. energy: 2.238 local terms energy: -276.442098 where: bonds (distance) C4'-P energy: -43.892 bonds (distance) P-C4' energy: -52.797 flat angles C4'-P-C4' energy: -54.100 flat angles P-C4'-P energy: -40.842 tors. eta vs tors. theta energy: -84.812 Dist. restrs. and SS energy: 13.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -915.582950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.582950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.683224 (E_RNA) where: Base-Base interactions energy: -686.921 where: short stacking energy: -269.812 Base-Backbone interact. energy: 1.574 local terms energy: -247.336168 where: bonds (distance) C4'-P energy: -35.097 bonds (distance) P-C4' energy: -51.975 flat angles C4'-P-C4' energy: -49.219 flat angles P-C4'-P energy: -42.242 tors. eta vs tors. theta energy: -68.802 Dist. restrs. and SS energy: 17.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -903.067213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.067213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.961546 (E_RNA) where: Base-Base interactions energy: -676.263 where: short stacking energy: -270.781 Base-Backbone interact. energy: 1.871 local terms energy: -240.568868 where: bonds (distance) C4'-P energy: -34.736 bonds (distance) P-C4' energy: -37.295 flat angles C4'-P-C4' energy: -63.280 flat angles P-C4'-P energy: -29.950 tors. eta vs tors. theta energy: -75.308 Dist. restrs. and SS energy: 11.894 (S_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: 91 Temperature: 1.350000 Total energy: -768.307083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.307083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.854915 (E_RNA) where: Base-Base interactions energy: -527.843 where: short stacking energy: -214.536 Base-Backbone interact. energy: 0.403 local terms energy: -252.414767 where: bonds (distance) C4'-P energy: -56.565 bonds (distance) P-C4' energy: -53.518 flat angles C4'-P-C4' energy: -52.302 flat angles P-C4'-P energy: -34.970 tors. eta vs tors. theta energy: -55.059 Dist. restrs. and SS energy: 11.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -1119.118415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.118415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.677588 (E_RNA) where: Base-Base interactions energy: -816.024 where: short stacking energy: -338.078 Base-Backbone interact. energy: -0.856 local terms energy: -317.797500 where: bonds (distance) C4'-P energy: -48.714 bonds (distance) P-C4' energy: -61.120 flat angles C4'-P-C4' energy: -63.638 flat angles P-C4'-P energy: -53.725 tors. eta vs tors. theta energy: -90.600 Dist. restrs. and SS energy: 15.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -1108.002207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.002207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.203711 (E_RNA) where: Base-Base interactions energy: -821.058 where: short stacking energy: -331.780 Base-Backbone interact. energy: 0.810 local terms energy: -310.956392 where: bonds (distance) C4'-P energy: -51.268 bonds (distance) P-C4' energy: -60.555 flat angles C4'-P-C4' energy: -64.881 flat angles P-C4'-P energy: -39.072 tors. eta vs tors. theta energy: -95.181 Dist. restrs. and SS energy: 23.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -1068.493083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.493083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.953601 (E_RNA) where: Base-Base interactions energy: -786.799 where: short stacking energy: -304.517 Base-Backbone interact. energy: -0.412 local terms energy: -301.742976 where: bonds (distance) C4'-P energy: -56.790 bonds (distance) P-C4' energy: -52.744 flat angles C4'-P-C4' energy: -62.842 flat angles P-C4'-P energy: -38.843 tors. eta vs tors. theta energy: -90.524 Dist. restrs. and SS energy: 20.461 (S_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: 92 Temperature: 1.050000 Total energy: -1059.477161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.477161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.109104 (E_RNA) where: Base-Base interactions energy: -779.529 where: short stacking energy: -311.903 Base-Backbone interact. energy: -2.195 local terms energy: -299.384575 where: bonds (distance) C4'-P energy: -47.942 bonds (distance) P-C4' energy: -58.365 flat angles C4'-P-C4' energy: -67.323 flat angles P-C4'-P energy: -42.956 tors. eta vs tors. theta energy: -82.798 Dist. restrs. and SS energy: 21.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -995.826696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.826696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.412245 (E_RNA) where: Base-Base interactions energy: -716.337 where: short stacking energy: -285.805 Base-Backbone interact. energy: 0.531 local terms energy: -291.606517 where: bonds (distance) C4'-P energy: -54.927 bonds (distance) P-C4' energy: -53.268 flat angles C4'-P-C4' energy: -55.140 flat angles P-C4'-P energy: -42.275 tors. eta vs tors. theta energy: -85.997 Dist. restrs. and SS energy: 11.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -976.097788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.097788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.593978 (E_RNA) where: Base-Base interactions energy: -696.445 where: short stacking energy: -277.066 Base-Backbone interact. energy: -1.925 local terms energy: -297.224442 where: bonds (distance) C4'-P energy: -53.419 bonds (distance) P-C4' energy: -54.411 flat angles C4'-P-C4' energy: -62.071 flat angles P-C4'-P energy: -46.124 tors. eta vs tors. theta energy: -81.199 Dist. restrs. and SS energy: 19.496 (S_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: 92 Temperature: 1.200000 Total energy: -978.869133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.869133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.691096 (E_RNA) where: Base-Base interactions energy: -705.866 where: short stacking energy: -290.050 Base-Backbone interact. energy: -0.474 local terms energy: -290.351158 where: bonds (distance) C4'-P energy: -57.035 bonds (distance) P-C4' energy: -51.619 flat angles C4'-P-C4' energy: -58.672 flat angles P-C4'-P energy: -37.612 tors. eta vs tors. theta energy: -85.412 Dist. restrs. and SS energy: 17.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -911.770662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.770662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.907391 (E_RNA) where: Base-Base interactions energy: -678.028 where: short stacking energy: -260.201 Base-Backbone interact. energy: -1.942 local terms energy: -247.937399 where: bonds (distance) C4'-P energy: -39.202 bonds (distance) P-C4' energy: -57.500 flat angles C4'-P-C4' energy: -53.431 flat angles P-C4'-P energy: -26.711 tors. eta vs tors. theta energy: -71.093 Dist. restrs. and SS energy: 16.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -899.802663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.802663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.650657 (E_RNA) where: Base-Base interactions energy: -662.650 where: short stacking energy: -254.971 Base-Backbone interact. energy: 5.012 local terms energy: -254.012269 where: bonds (distance) C4'-P energy: -43.227 bonds (distance) P-C4' energy: -46.875 flat angles C4'-P-C4' energy: -61.645 flat angles P-C4'-P energy: -33.585 tors. eta vs tors. theta energy: -68.681 Dist. restrs. and SS energy: 11.848 (S_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: 92 Temperature: 1.350000 Total energy: -786.348911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.348911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.188207 (E_RNA) where: Base-Base interactions energy: -564.980 where: short stacking energy: -235.290 Base-Backbone interact. energy: -1.851 local terms energy: -233.356994 where: bonds (distance) C4'-P energy: -43.062 bonds (distance) P-C4' energy: -54.082 flat angles C4'-P-C4' energy: -46.643 flat angles P-C4'-P energy: -21.313 tors. eta vs tors. theta energy: -68.257 Dist. restrs. and SS energy: 13.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -1113.040166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.040166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.963170 (E_RNA) where: Base-Base interactions energy: -813.105 where: short stacking energy: -329.922 Base-Backbone interact. energy: 3.008 local terms energy: -318.865408 where: bonds (distance) C4'-P energy: -54.186 bonds (distance) P-C4' energy: -59.028 flat angles C4'-P-C4' energy: -66.081 flat angles P-C4'-P energy: -46.700 tors. eta vs tors. theta energy: -92.870 Dist. restrs. and SS energy: 15.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -1089.014876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.014876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.253830 (E_RNA) where: Base-Base interactions energy: -793.861 where: short stacking energy: -304.383 Base-Backbone interact. energy: 1.550 local terms energy: -316.942774 where: bonds (distance) C4'-P energy: -55.745 bonds (distance) P-C4' energy: -64.298 flat angles C4'-P-C4' energy: -64.624 flat angles P-C4'-P energy: -41.285 tors. eta vs tors. theta energy: -90.991 Dist. restrs. and SS energy: 20.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -1098.683365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.683365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.908126 (E_RNA) where: Base-Base interactions energy: -817.652 where: short stacking energy: -313.169 Base-Backbone interact. energy: -0.831 local terms energy: -302.424852 where: bonds (distance) C4'-P energy: -54.534 bonds (distance) P-C4' energy: -59.126 flat angles C4'-P-C4' energy: -61.414 flat angles P-C4'-P energy: -40.301 tors. eta vs tors. theta energy: -87.049 Dist. restrs. and SS energy: 22.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -1057.832637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.832637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.161443 (E_RNA) where: Base-Base interactions energy: -787.779 where: short stacking energy: -317.900 Base-Backbone interact. energy: 0.225 local terms energy: -295.607053 where: bonds (distance) C4'-P energy: -47.833 bonds (distance) P-C4' energy: -56.482 flat angles C4'-P-C4' energy: -62.162 flat angles P-C4'-P energy: -41.182 tors. eta vs tors. theta energy: -87.949 Dist. restrs. and SS energy: 25.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -977.419713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.419713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.088607 (E_RNA) where: Base-Base interactions energy: -721.811 where: short stacking energy: -289.829 Base-Backbone interact. energy: -1.342 local terms energy: -266.935471 where: bonds (distance) C4'-P energy: -43.543 bonds (distance) P-C4' energy: -48.361 flat angles C4'-P-C4' energy: -61.057 flat angles P-C4'-P energy: -45.226 tors. eta vs tors. theta energy: -68.748 Dist. restrs. and SS energy: 12.669 (S_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: 93 Temperature: 1.150000 Total energy: -985.547366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.547366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.182957 (E_RNA) where: Base-Base interactions energy: -726.747 where: short stacking energy: -294.836 Base-Backbone interact. energy: 1.051 local terms energy: -273.487520 where: bonds (distance) C4'-P energy: -55.652 bonds (distance) P-C4' energy: -39.397 flat angles C4'-P-C4' energy: -61.255 flat angles P-C4'-P energy: -37.347 tors. eta vs tors. theta energy: -79.837 Dist. restrs. and SS energy: 13.636 (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: 2 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -945.415531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.415531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.029192 (E_RNA) where: Base-Base interactions energy: -709.303 where: short stacking energy: -279.519 Base-Backbone interact. energy: -1.442 local terms energy: -254.284018 where: bonds (distance) C4'-P energy: -42.471 bonds (distance) P-C4' energy: -50.478 flat angles C4'-P-C4' energy: -50.442 flat angles P-C4'-P energy: -32.507 tors. eta vs tors. theta energy: -78.386 Dist. restrs. and SS energy: 19.614 (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: 8 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -928.682358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.682358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.933993 (E_RNA) where: Base-Base interactions energy: -690.825 where: short stacking energy: -278.055 Base-Backbone interact. energy: -0.045 local terms energy: -251.064038 where: bonds (distance) C4'-P energy: -34.138 bonds (distance) P-C4' energy: -51.234 flat angles C4'-P-C4' energy: -57.538 flat angles P-C4'-P energy: -39.215 tors. eta vs tors. theta energy: -68.939 Dist. restrs. and SS energy: 13.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -939.420925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.420925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.328231 (E_RNA) where: Base-Base interactions energy: -693.488 where: short stacking energy: -269.189 Base-Backbone interact. energy: 5.322 local terms energy: -265.161720 where: bonds (distance) C4'-P energy: -54.415 bonds (distance) P-C4' energy: -47.047 flat angles C4'-P-C4' energy: -59.949 flat angles P-C4'-P energy: -31.308 tors. eta vs tors. theta energy: -72.442 Dist. restrs. and SS energy: 13.907 (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: 6 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -731.837598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.837598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.082205 (E_RNA) where: Base-Base interactions energy: -524.265 where: short stacking energy: -206.264 Base-Backbone interact. energy: 0.122 local terms energy: -222.939363 where: bonds (distance) C4'-P energy: -38.442 bonds (distance) P-C4' energy: -51.627 flat angles C4'-P-C4' energy: -49.492 flat angles P-C4'-P energy: -36.335 tors. eta vs tors. theta energy: -47.044 Dist. restrs. and SS energy: 15.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -1120.764254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.764254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.078399 (E_RNA) where: Base-Base interactions energy: -812.891 where: short stacking energy: -325.842 Base-Backbone interact. energy: -0.218 local terms energy: -323.969882 where: bonds (distance) C4'-P energy: -62.755 bonds (distance) P-C4' energy: -58.123 flat angles C4'-P-C4' energy: -68.042 flat angles P-C4'-P energy: -40.333 tors. eta vs tors. theta energy: -94.716 Dist. restrs. and SS energy: 16.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -1087.531321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.531321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.620704 (E_RNA) where: Base-Base interactions energy: -791.489 where: short stacking energy: -313.120 Base-Backbone interact. energy: -0.886 local terms energy: -318.245460 where: bonds (distance) C4'-P energy: -44.817 bonds (distance) P-C4' energy: -60.144 flat angles C4'-P-C4' energy: -69.355 flat angles P-C4'-P energy: -49.518 tors. eta vs tors. theta energy: -94.412 Dist. restrs. and SS energy: 23.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -1092.475662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.475662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.506931 (E_RNA) where: Base-Base interactions energy: -798.421 where: short stacking energy: -324.661 Base-Backbone interact. energy: -0.433 local terms energy: -315.653072 where: bonds (distance) C4'-P energy: -60.512 bonds (distance) P-C4' energy: -50.849 flat angles C4'-P-C4' energy: -57.585 flat angles P-C4'-P energy: -53.339 tors. eta vs tors. theta energy: -93.368 Dist. restrs. and SS energy: 22.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -1059.562971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.562971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.801870 (E_RNA) where: Base-Base interactions energy: -781.541 where: short stacking energy: -308.698 Base-Backbone interact. energy: -1.117 local terms energy: -301.143549 where: bonds (distance) C4'-P energy: -45.160 bonds (distance) P-C4' energy: -56.317 flat angles C4'-P-C4' energy: -62.637 flat angles P-C4'-P energy: -41.404 tors. eta vs tors. theta energy: -95.626 Dist. restrs. and SS energy: 24.239 (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: 9 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -999.029685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.029685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.461257 (E_RNA) where: Base-Base interactions energy: -742.768 where: short stacking energy: -296.277 Base-Backbone interact. energy: 5.485 local terms energy: -277.178043 where: bonds (distance) C4'-P energy: -51.269 bonds (distance) P-C4' energy: -44.492 flat angles C4'-P-C4' energy: -56.307 flat angles P-C4'-P energy: -41.899 tors. eta vs tors. theta energy: -83.211 Dist. restrs. and SS energy: 15.432 (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: 5 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -964.503966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.503966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.123994 (E_RNA) where: Base-Base interactions energy: -717.953 where: short stacking energy: -288.267 Base-Backbone interact. energy: -0.113 local terms energy: -258.057808 where: bonds (distance) C4'-P energy: -47.719 bonds (distance) P-C4' energy: -46.427 flat angles C4'-P-C4' energy: -51.880 flat angles P-C4'-P energy: -36.855 tors. eta vs tors. theta energy: -75.177 Dist. restrs. and SS energy: 11.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -968.813880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.813880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.462405 (E_RNA) where: Base-Base interactions energy: -725.432 where: short stacking energy: -287.374 Base-Backbone interact. energy: 4.127 local terms energy: -266.158040 where: bonds (distance) C4'-P energy: -41.365 bonds (distance) P-C4' energy: -40.505 flat angles C4'-P-C4' energy: -65.961 flat angles P-C4'-P energy: -34.809 tors. eta vs tors. theta energy: -83.519 Dist. restrs. and SS energy: 18.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -919.236344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.236344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.581898 (E_RNA) where: Base-Base interactions energy: -687.346 where: short stacking energy: -274.368 Base-Backbone interact. energy: -0.132 local terms energy: -248.104242 where: bonds (distance) C4'-P energy: -44.317 bonds (distance) P-C4' energy: -47.509 flat angles C4'-P-C4' energy: -56.047 flat angles P-C4'-P energy: -23.578 tors. eta vs tors. theta energy: -76.654 Dist. restrs. and SS energy: 16.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -922.558154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.558154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.837687 (E_RNA) where: Base-Base interactions energy: -674.853 where: short stacking energy: -244.016 Base-Backbone interact. energy: 2.653 local terms energy: -263.637855 where: bonds (distance) C4'-P energy: -50.817 bonds (distance) P-C4' energy: -45.479 flat angles C4'-P-C4' energy: -52.696 flat angles P-C4'-P energy: -42.142 tors. eta vs tors. theta energy: -72.504 Dist. restrs. and SS energy: 13.280 (S_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: 94 Temperature: 1.350000 Total energy: -715.820392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.820392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.973929 (E_RNA) where: Base-Base interactions energy: -542.477 where: short stacking energy: -208.228 Base-Backbone interact. energy: 2.163 local terms energy: -188.659672 where: bonds (distance) C4'-P energy: -26.231 bonds (distance) P-C4' energy: -44.071 flat angles C4'-P-C4' energy: -49.092 flat angles P-C4'-P energy: -28.087 tors. eta vs tors. theta energy: -41.179 Dist. restrs. and SS energy: 13.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -1129.007382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.007382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.431604 (E_RNA) where: Base-Base interactions energy: -825.736 where: short stacking energy: -327.988 Base-Backbone interact. energy: 0.967 local terms energy: -320.662687 where: bonds (distance) C4'-P energy: -53.514 bonds (distance) P-C4' energy: -60.868 flat angles C4'-P-C4' energy: -67.749 flat angles P-C4'-P energy: -43.487 tors. eta vs tors. theta energy: -95.045 Dist. restrs. and SS energy: 16.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -1108.543813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.543813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.038892 (E_RNA) where: Base-Base interactions energy: -819.410 where: short stacking energy: -337.418 Base-Backbone interact. energy: 1.022 local terms energy: -312.650616 where: bonds (distance) C4'-P energy: -55.823 bonds (distance) P-C4' energy: -57.315 flat angles C4'-P-C4' energy: -61.457 flat angles P-C4'-P energy: -45.419 tors. eta vs tors. theta energy: -92.637 Dist. restrs. and SS energy: 22.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -1090.509683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.509683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.400043 (E_RNA) where: Base-Base interactions energy: -805.438 where: short stacking energy: -316.105 Base-Backbone interact. energy: 1.644 local terms energy: -308.606456 where: bonds (distance) C4'-P energy: -59.009 bonds (distance) P-C4' energy: -58.527 flat angles C4'-P-C4' energy: -64.941 flat angles P-C4'-P energy: -33.874 tors. eta vs tors. theta energy: -92.256 Dist. restrs. and SS energy: 21.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -1063.390098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.390098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.270508 (E_RNA) where: Base-Base interactions energy: -786.127 where: short stacking energy: -316.666 Base-Backbone interact. energy: 3.052 local terms energy: -302.196020 where: bonds (distance) C4'-P energy: -53.730 bonds (distance) P-C4' energy: -57.465 flat angles C4'-P-C4' energy: -61.759 flat angles P-C4'-P energy: -41.565 tors. eta vs tors. theta energy: -87.678 Dist. restrs. and SS energy: 21.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -1024.186936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.186936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.783998 (E_RNA) where: Base-Base interactions energy: -740.860 where: short stacking energy: -293.645 Base-Backbone interact. energy: 0.276 local terms energy: -298.200072 where: bonds (distance) C4'-P energy: -60.765 bonds (distance) P-C4' energy: -53.407 flat angles C4'-P-C4' energy: -61.237 flat angles P-C4'-P energy: -42.271 tors. eta vs tors. theta energy: -80.520 Dist. restrs. and SS energy: 14.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -970.454014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.454014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.231798 (E_RNA) where: Base-Base interactions energy: -699.771 where: short stacking energy: -272.023 Base-Backbone interact. energy: 0.999 local terms energy: -286.459240 where: bonds (distance) C4'-P energy: -44.743 bonds (distance) P-C4' energy: -59.200 flat angles C4'-P-C4' energy: -57.515 flat angles P-C4'-P energy: -44.510 tors. eta vs tors. theta energy: -80.491 Dist. restrs. and SS energy: 14.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -977.424650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.424650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.671938 (E_RNA) where: Base-Base interactions energy: -712.117 where: short stacking energy: -274.722 Base-Backbone interact. energy: 4.435 local terms energy: -287.990150 where: bonds (distance) C4'-P energy: -50.610 bonds (distance) P-C4' energy: -49.757 flat angles C4'-P-C4' energy: -61.322 flat angles P-C4'-P energy: -44.201 tors. eta vs tors. theta energy: -82.101 Dist. restrs. and SS energy: 18.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -935.536701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.536701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.809776 (E_RNA) where: Base-Base interactions energy: -689.367 where: short stacking energy: -263.226 Base-Backbone interact. energy: -1.665 local terms energy: -258.777681 where: bonds (distance) C4'-P energy: -44.075 bonds (distance) P-C4' energy: -54.133 flat angles C4'-P-C4' energy: -48.634 flat angles P-C4'-P energy: -29.361 tors. eta vs tors. theta energy: -82.575 Dist. restrs. and SS energy: 14.273 (S_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: 95 Temperature: 1.300000 Total energy: -880.939597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.939597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.947831 (E_RNA) where: Base-Base interactions energy: -655.551 where: short stacking energy: -259.030 Base-Backbone interact. energy: -0.187 local terms energy: -242.209898 where: bonds (distance) C4'-P energy: -36.758 bonds (distance) P-C4' energy: -40.241 flat angles C4'-P-C4' energy: -58.552 flat angles P-C4'-P energy: -42.712 tors. eta vs tors. theta energy: -63.948 Dist. restrs. and SS energy: 17.008 (S_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: 95 Temperature: 1.350000 Total energy: -710.946562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.946562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.211674 (E_RNA) where: Base-Base interactions energy: -525.549 where: short stacking energy: -191.253 Base-Backbone interact. energy: -0.950 local terms energy: -203.712347 where: bonds (distance) C4'-P energy: -38.576 bonds (distance) P-C4' energy: -40.085 flat angles C4'-P-C4' energy: -53.906 flat angles P-C4'-P energy: -21.681 tors. eta vs tors. theta energy: -49.463 Dist. restrs. and SS energy: 19.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -1127.607658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.607658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.780377 (E_RNA) where: Base-Base interactions energy: -811.651 where: short stacking energy: -332.421 Base-Backbone interact. energy: -1.478 local terms energy: -329.650712 where: bonds (distance) C4'-P energy: -54.206 bonds (distance) P-C4' energy: -58.512 flat angles C4'-P-C4' energy: -68.109 flat angles P-C4'-P energy: -52.820 tors. eta vs tors. theta energy: -96.004 Dist. restrs. and SS energy: 15.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -1090.156401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.156401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.655792 (E_RNA) where: Base-Base interactions energy: -789.470 where: short stacking energy: -326.333 Base-Backbone interact. energy: -0.078 local terms energy: -324.107268 where: bonds (distance) C4'-P energy: -57.018 bonds (distance) P-C4' energy: -63.849 flat angles C4'-P-C4' energy: -68.143 flat angles P-C4'-P energy: -44.968 tors. eta vs tors. theta energy: -90.130 Dist. restrs. and SS energy: 23.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -1068.336892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.336892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.577320 (E_RNA) where: Base-Base interactions energy: -770.819 where: short stacking energy: -303.696 Base-Backbone interact. energy: 0.905 local terms energy: -321.663233 where: bonds (distance) C4'-P energy: -61.302 bonds (distance) P-C4' energy: -56.837 flat angles C4'-P-C4' energy: -66.742 flat angles P-C4'-P energy: -44.636 tors. eta vs tors. theta energy: -92.146 Dist. restrs. and SS energy: 23.240 (S_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: 96 Temperature: 1.050000 Total energy: -1062.149137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.149137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.162011 (E_RNA) where: Base-Base interactions energy: -786.625 where: short stacking energy: -317.895 Base-Backbone interact. energy: -0.805 local terms energy: -293.731333 where: bonds (distance) C4'-P energy: -52.032 bonds (distance) P-C4' energy: -55.933 flat angles C4'-P-C4' energy: -64.429 flat angles P-C4'-P energy: -40.884 tors. eta vs tors. theta energy: -80.454 Dist. restrs. and SS energy: 19.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -1011.409857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.409857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.773334 (E_RNA) where: Base-Base interactions energy: -742.952 where: short stacking energy: -298.672 Base-Backbone interact. energy: -1.484 local terms energy: -282.337643 where: bonds (distance) C4'-P energy: -44.952 bonds (distance) P-C4' energy: -48.443 flat angles C4'-P-C4' energy: -63.930 flat angles P-C4'-P energy: -36.758 tors. eta vs tors. theta energy: -88.255 Dist. restrs. and SS energy: 15.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -984.479960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.479960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.454497 (E_RNA) where: Base-Base interactions energy: -726.861 where: short stacking energy: -281.785 Base-Backbone interact. energy: -0.063 local terms energy: -271.530918 where: bonds (distance) C4'-P energy: -49.392 bonds (distance) P-C4' energy: -53.284 flat angles C4'-P-C4' energy: -53.892 flat angles P-C4'-P energy: -36.377 tors. eta vs tors. theta energy: -78.586 Dist. restrs. and SS energy: 13.975 (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: 2 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -973.631868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.631868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.713467 (E_RNA) where: Base-Base interactions energy: -720.998 where: short stacking energy: -286.570 Base-Backbone interact. energy: -1.506 local terms energy: -267.208764 where: bonds (distance) C4'-P energy: -40.677 bonds (distance) P-C4' energy: -52.380 flat angles C4'-P-C4' energy: -56.704 flat angles P-C4'-P energy: -35.952 tors. eta vs tors. theta energy: -81.495 Dist. restrs. and SS energy: 16.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -934.428901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.428901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.864369 (E_RNA) where: Base-Base interactions energy: -695.132 where: short stacking energy: -277.501 Base-Backbone interact. energy: -0.445 local terms energy: -252.287528 where: bonds (distance) C4'-P energy: -47.505 bonds (distance) P-C4' energy: -44.545 flat angles C4'-P-C4' energy: -58.224 flat angles P-C4'-P energy: -24.137 tors. eta vs tors. theta energy: -77.877 Dist. restrs. and SS energy: 13.435 (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: 8 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -899.994035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.994035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.302112 (E_RNA) where: Base-Base interactions energy: -667.755 where: short stacking energy: -249.400 Base-Backbone interact. energy: 0.511 local terms energy: -247.058451 where: bonds (distance) C4'-P energy: -43.814 bonds (distance) P-C4' energy: -40.533 flat angles C4'-P-C4' energy: -52.366 flat angles P-C4'-P energy: -41.445 tors. eta vs tors. theta energy: -68.900 Dist. restrs. and SS energy: 14.308 (S_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: 96 Temperature: 1.350000 Total energy: -768.130452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.130452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.466856 (E_RNA) where: Base-Base interactions energy: -548.997 where: short stacking energy: -228.596 Base-Backbone interact. energy: -2.256 local terms energy: -228.214161 where: bonds (distance) C4'-P energy: -52.232 bonds (distance) P-C4' energy: -40.319 flat angles C4'-P-C4' energy: -51.286 flat angles P-C4'-P energy: -22.271 tors. eta vs tors. theta energy: -62.106 Dist. restrs. and SS energy: 11.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -1137.297267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.297267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.417489 (E_RNA) where: Base-Base interactions energy: -827.982 where: short stacking energy: -325.988 Base-Backbone interact. energy: -0.441 local terms energy: -323.995319 where: bonds (distance) C4'-P energy: -50.552 bonds (distance) P-C4' energy: -63.418 flat angles C4'-P-C4' energy: -71.096 flat angles P-C4'-P energy: -46.198 tors. eta vs tors. theta energy: -92.733 Dist. restrs. and SS energy: 15.120 (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: 10 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -1096.086657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.086657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.011729 (E_RNA) where: Base-Base interactions energy: -817.454 where: short stacking energy: -325.380 Base-Backbone interact. energy: 1.212 local terms energy: -300.769077 where: bonds (distance) C4'-P energy: -41.048 bonds (distance) P-C4' energy: -62.499 flat angles C4'-P-C4' energy: -65.648 flat angles P-C4'-P energy: -37.571 tors. eta vs tors. theta energy: -94.003 Dist. restrs. and SS energy: 20.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -1080.236145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.236145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.183991 (E_RNA) where: Base-Base interactions energy: -791.389 where: short stacking energy: -320.539 Base-Backbone interact. energy: 0.080 local terms energy: -309.875020 where: bonds (distance) C4'-P energy: -51.937 bonds (distance) P-C4' energy: -56.700 flat angles C4'-P-C4' energy: -65.698 flat angles P-C4'-P energy: -49.188 tors. eta vs tors. theta energy: -86.352 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: 97 Temperature: 1.050000 Total energy: -1073.208455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.208455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.894011 (E_RNA) where: Base-Base interactions energy: -783.765 where: short stacking energy: -318.278 Base-Backbone interact. energy: -2.016 local terms energy: -308.112807 where: bonds (distance) C4'-P energy: -46.283 bonds (distance) P-C4' energy: -54.092 flat angles C4'-P-C4' energy: -64.862 flat angles P-C4'-P energy: -47.252 tors. eta vs tors. theta energy: -95.623 Dist. restrs. and SS energy: 20.686 (S_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: 97 Temperature: 1.100000 Total energy: -980.684672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.684672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.816467 (E_RNA) where: Base-Base interactions energy: -717.092 where: short stacking energy: -282.706 Base-Backbone interact. energy: 0.445 local terms energy: -276.169286 where: bonds (distance) C4'-P energy: -38.719 bonds (distance) P-C4' energy: -50.000 flat angles C4'-P-C4' energy: -61.735 flat angles P-C4'-P energy: -42.771 tors. eta vs tors. theta energy: -82.945 Dist. restrs. and SS energy: 12.132 (S_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: 97 Temperature: 1.150000 Total energy: -1002.325377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.325377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.225046 (E_RNA) where: Base-Base interactions energy: -734.788 where: short stacking energy: -300.963 Base-Backbone interact. energy: 7.451 local terms energy: -288.888517 where: bonds (distance) C4'-P energy: -43.878 bonds (distance) P-C4' energy: -50.873 flat angles C4'-P-C4' energy: -62.265 flat angles P-C4'-P energy: -42.119 tors. eta vs tors. theta energy: -89.753 Dist. restrs. and SS energy: 13.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -980.706357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.706357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.694246 (E_RNA) where: Base-Base interactions energy: -723.023 where: short stacking energy: -284.974 Base-Backbone interact. energy: 4.464 local terms energy: -283.135367 where: bonds (distance) C4'-P energy: -45.969 bonds (distance) P-C4' energy: -52.669 flat angles C4'-P-C4' energy: -63.934 flat angles P-C4'-P energy: -38.492 tors. eta vs tors. theta energy: -82.071 Dist. restrs. and SS energy: 20.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -931.275823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.275823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.296242 (E_RNA) where: Base-Base interactions energy: -670.693 where: short stacking energy: -263.365 Base-Backbone interact. energy: -1.384 local terms energy: -273.219716 where: bonds (distance) C4'-P energy: -51.179 bonds (distance) P-C4' energy: -47.496 flat angles C4'-P-C4' energy: -61.448 flat angles P-C4'-P energy: -41.798 tors. eta vs tors. theta energy: -71.299 Dist. restrs. and SS energy: 14.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -911.380109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.380109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.732371 (E_RNA) where: Base-Base interactions energy: -665.609 where: short stacking energy: -263.371 Base-Backbone interact. energy: 0.167 local terms energy: -261.290195 where: bonds (distance) C4'-P energy: -47.145 bonds (distance) P-C4' energy: -52.320 flat angles C4'-P-C4' energy: -61.929 flat angles P-C4'-P energy: -35.385 tors. eta vs tors. theta energy: -64.511 Dist. restrs. and SS energy: 15.352 (S_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: 97 Temperature: 1.350000 Total energy: -785.655856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.655856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.574704 (E_RNA) where: Base-Base interactions energy: -566.181 where: short stacking energy: -232.537 Base-Backbone interact. energy: 1.968 local terms energy: -237.361407 where: bonds (distance) C4'-P energy: -43.897 bonds (distance) P-C4' energy: -39.448 flat angles C4'-P-C4' energy: -54.836 flat angles P-C4'-P energy: -28.312 tors. eta vs tors. theta energy: -70.869 Dist. restrs. and SS energy: 15.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -1131.218790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.218790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.169693 (E_RNA) where: Base-Base interactions energy: -824.592 where: short stacking energy: -326.037 Base-Backbone interact. energy: -0.604 local terms energy: -319.973420 where: bonds (distance) C4'-P energy: -57.966 bonds (distance) P-C4' energy: -60.832 flat angles C4'-P-C4' energy: -61.617 flat angles P-C4'-P energy: -43.771 tors. eta vs tors. theta energy: -95.787 Dist. restrs. and SS energy: 13.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -1085.812297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.812297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.193337 (E_RNA) where: Base-Base interactions energy: -794.346 where: short stacking energy: -318.328 Base-Backbone interact. energy: 5.938 local terms energy: -319.785588 where: bonds (distance) C4'-P energy: -54.393 bonds (distance) P-C4' energy: -62.494 flat angles C4'-P-C4' energy: -68.301 flat angles P-C4'-P energy: -41.693 tors. eta vs tors. theta energy: -92.905 Dist. restrs. and SS energy: 22.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -1073.253941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.253941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.720233 (E_RNA) where: Base-Base interactions energy: -799.454 where: short stacking energy: -326.215 Base-Backbone interact. energy: 1.215 local terms energy: -295.480871 where: bonds (distance) C4'-P energy: -56.677 bonds (distance) P-C4' energy: -54.210 flat angles C4'-P-C4' energy: -56.360 flat angles P-C4'-P energy: -37.959 tors. eta vs tors. theta energy: -90.274 Dist. restrs. and SS energy: 20.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -1062.885062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.885062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.332169 (E_RNA) where: Base-Base interactions energy: -770.172 where: short stacking energy: -292.147 Base-Backbone interact. energy: -1.341 local terms energy: -311.818885 where: bonds (distance) C4'-P energy: -59.267 bonds (distance) P-C4' energy: -49.187 flat angles C4'-P-C4' energy: -65.819 flat angles P-C4'-P energy: -49.721 tors. eta vs tors. theta energy: -87.825 Dist. restrs. and SS energy: 20.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -1021.076824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.076824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.340017 (E_RNA) where: Base-Base interactions energy: -763.325 where: short stacking energy: -302.817 Base-Backbone interact. energy: 6.440 local terms energy: -278.454582 where: bonds (distance) C4'-P energy: -49.449 bonds (distance) P-C4' energy: -47.689 flat angles C4'-P-C4' energy: -58.775 flat angles P-C4'-P energy: -40.617 tors. eta vs tors. theta energy: -81.924 Dist. restrs. and SS energy: 14.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -1005.143023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.143023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.459842 (E_RNA) where: Base-Base interactions energy: -723.000 where: short stacking energy: -297.694 Base-Backbone interact. energy: -0.690 local terms energy: -295.769732 where: bonds (distance) C4'-P energy: -48.227 bonds (distance) P-C4' energy: -57.738 flat angles C4'-P-C4' energy: -64.527 flat angles P-C4'-P energy: -34.964 tors. eta vs tors. theta energy: -90.313 Dist. restrs. and SS energy: 14.317 (S_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: 98 Temperature: 1.200000 Total energy: -949.010298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.010298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.549851 (E_RNA) where: Base-Base interactions energy: -714.435 where: short stacking energy: -275.791 Base-Backbone interact. energy: 0.111 local terms energy: -255.225960 where: bonds (distance) C4'-P energy: -39.793 bonds (distance) P-C4' energy: -43.583 flat angles C4'-P-C4' energy: -55.205 flat angles P-C4'-P energy: -38.988 tors. eta vs tors. theta energy: -77.657 Dist. restrs. and SS energy: 20.540 (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: 8 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -957.771552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.771552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.208428 (E_RNA) where: Base-Base interactions energy: -707.201 where: short stacking energy: -276.473 Base-Backbone interact. energy: -0.151 local terms energy: -266.857291 where: bonds (distance) C4'-P energy: -50.659 bonds (distance) P-C4' energy: -49.732 flat angles C4'-P-C4' energy: -50.378 flat angles P-C4'-P energy: -38.597 tors. eta vs tors. theta energy: -77.490 Dist. restrs. and SS energy: 16.437 (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: 98 Temperature: 1.300000 Total energy: -914.749029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.749029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.016260 (E_RNA) where: Base-Base interactions energy: -688.544 where: short stacking energy: -261.076 Base-Backbone interact. energy: 5.717 local terms energy: -244.188752 where: bonds (distance) C4'-P energy: -42.670 bonds (distance) P-C4' energy: -46.390 flat angles C4'-P-C4' energy: -51.526 flat angles P-C4'-P energy: -28.400 tors. eta vs tors. theta energy: -75.203 Dist. restrs. and SS energy: 12.267 (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: 6 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -741.023749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.023749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.765208 (E_RNA) where: Base-Base interactions energy: -541.084 where: short stacking energy: -226.668 Base-Backbone interact. energy: 2.782 local terms energy: -219.462807 where: bonds (distance) C4'-P energy: -47.472 bonds (distance) P-C4' energy: -29.506 flat angles C4'-P-C4' energy: -50.060 flat angles P-C4'-P energy: -25.237 tors. eta vs tors. theta energy: -67.188 Dist. restrs. and SS energy: 16.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -1119.281690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.281690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.064163 (E_RNA) where: Base-Base interactions energy: -810.169 where: short stacking energy: -332.554 Base-Backbone interact. energy: -0.111 local terms energy: -322.784181 where: bonds (distance) C4'-P energy: -50.088 bonds (distance) P-C4' energy: -58.924 flat angles C4'-P-C4' energy: -70.812 flat angles P-C4'-P energy: -44.303 tors. eta vs tors. theta energy: -98.658 Dist. restrs. and SS energy: 13.782 (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: 3 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -1086.181482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.181482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.295300 (E_RNA) where: Base-Base interactions energy: -804.940 where: short stacking energy: -325.470 Base-Backbone interact. energy: 1.948 local terms energy: -305.303967 where: bonds (distance) C4'-P energy: -51.133 bonds (distance) P-C4' energy: -51.881 flat angles C4'-P-C4' energy: -65.980 flat angles P-C4'-P energy: -43.478 tors. eta vs tors. theta energy: -92.833 Dist. restrs. and SS energy: 22.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -1079.938246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.938246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.672294 (E_RNA) where: Base-Base interactions energy: -796.974 where: short stacking energy: -319.663 Base-Backbone interact. energy: 5.054 local terms energy: -308.752083 where: bonds (distance) C4'-P energy: -52.958 bonds (distance) P-C4' energy: -51.064 flat angles C4'-P-C4' energy: -62.221 flat angles P-C4'-P energy: -43.639 tors. eta vs tors. theta energy: -98.870 Dist. restrs. and SS energy: 20.734 (S_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: 99 Temperature: 1.050000 Total energy: -1078.456882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.456882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.806383 (E_RNA) where: Base-Base interactions energy: -809.937 where: short stacking energy: -330.752 Base-Backbone interact. energy: 1.530 local terms energy: -292.399170 where: bonds (distance) C4'-P energy: -42.219 bonds (distance) P-C4' energy: -53.354 flat angles C4'-P-C4' energy: -65.037 flat angles P-C4'-P energy: -44.525 tors. eta vs tors. theta energy: -87.265 Dist. restrs. and SS energy: 22.350 (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: 5 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -1023.525977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.525977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.370041 (E_RNA) where: Base-Base interactions energy: -744.994 where: short stacking energy: -311.195 Base-Backbone interact. energy: 4.992 local terms energy: -297.367897 where: bonds (distance) C4'-P energy: -43.701 bonds (distance) P-C4' energy: -47.895 flat angles C4'-P-C4' energy: -68.409 flat angles P-C4'-P energy: -44.074 tors. eta vs tors. theta energy: -93.289 Dist. restrs. and SS energy: 13.844 (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: 2 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -979.030971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.030971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.226487 (E_RNA) where: Base-Base interactions energy: -719.001 where: short stacking energy: -286.679 Base-Backbone interact. energy: -1.323 local terms energy: -279.903060 where: bonds (distance) C4'-P energy: -52.059 bonds (distance) P-C4' energy: -48.335 flat angles C4'-P-C4' energy: -57.635 flat angles P-C4'-P energy: -38.372 tors. eta vs tors. theta energy: -83.502 Dist. restrs. and SS energy: 21.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -948.148073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.148073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.230090 (E_RNA) where: Base-Base interactions energy: -680.328 where: short stacking energy: -261.546 Base-Backbone interact. energy: -0.555 local terms energy: -284.347417 where: bonds (distance) C4'-P energy: -52.234 bonds (distance) P-C4' energy: -44.605 flat angles C4'-P-C4' energy: -66.969 flat angles P-C4'-P energy: -41.478 tors. eta vs tors. theta energy: -79.063 Dist. restrs. and SS energy: 17.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -916.671890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.671890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.692585 (E_RNA) where: Base-Base interactions energy: -676.593 where: short stacking energy: -263.961 Base-Backbone interact. energy: -1.435 local terms energy: -254.663836 where: bonds (distance) C4'-P energy: -42.470 bonds (distance) P-C4' energy: -48.113 flat angles C4'-P-C4' energy: -54.226 flat angles P-C4'-P energy: -39.074 tors. eta vs tors. theta energy: -70.781 Dist. restrs. and SS energy: 16.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -907.917913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.917913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.720827 (E_RNA) where: Base-Base interactions energy: -677.088 where: short stacking energy: -272.015 Base-Backbone interact. energy: 7.234 local terms energy: -253.866260 where: bonds (distance) C4'-P energy: -44.688 bonds (distance) P-C4' energy: -49.939 flat angles C4'-P-C4' energy: -50.494 flat angles P-C4'-P energy: -32.976 tors. eta vs tors. theta energy: -75.770 Dist. restrs. and SS energy: 15.803 (S_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: 99 Temperature: 1.350000 Total energy: -749.988052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.988052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.231245 (E_RNA) where: Base-Base interactions energy: -542.316 where: short stacking energy: -214.537 Base-Backbone interact. energy: 0.320 local terms energy: -231.235193 where: bonds (distance) C4'-P energy: -42.249 bonds (distance) P-C4' energy: -46.282 flat angles C4'-P-C4' energy: -49.865 flat angles P-C4'-P energy: -37.677 tors. eta vs tors. theta energy: -55.162 Dist. restrs. and SS energy: 23.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -1118.938758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.938758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.720911 (E_RNA) where: Base-Base interactions energy: -808.280 where: short stacking energy: -323.002 Base-Backbone interact. energy: -1.972 local terms energy: -323.468606 where: bonds (distance) C4'-P energy: -60.311 bonds (distance) P-C4' energy: -58.683 flat angles C4'-P-C4' energy: -68.377 flat angles P-C4'-P energy: -41.277 tors. eta vs tors. theta energy: -94.821 Dist. restrs. and SS energy: 14.782 (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: 3 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -1089.044173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.044173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.883798 (E_RNA) where: Base-Base interactions energy: -788.147 where: short stacking energy: -325.416 Base-Backbone interact. energy: 0.673 local terms energy: -325.409999 where: bonds (distance) C4'-P energy: -56.299 bonds (distance) P-C4' energy: -55.900 flat angles C4'-P-C4' energy: -67.859 flat angles P-C4'-P energy: -50.829 tors. eta vs tors. theta energy: -94.523 Dist. restrs. and SS energy: 23.840 (S_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: 100 Temperature: 1.000000 Total energy: -1097.271063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.271063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.431458 (E_RNA) where: Base-Base interactions energy: -785.983 where: short stacking energy: -320.314 Base-Backbone interact. energy: -0.571 local terms energy: -330.878186 where: bonds (distance) C4'-P energy: -59.539 bonds (distance) P-C4' energy: -62.281 flat angles C4'-P-C4' energy: -68.126 flat angles P-C4'-P energy: -47.160 tors. eta vs tors. theta energy: -93.772 Dist. restrs. and SS energy: 20.160 (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: 10 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -1061.740143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.740143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.226565 (E_RNA) where: Base-Base interactions energy: -777.089 where: short stacking energy: -311.731 Base-Backbone interact. energy: 0.116 local terms energy: -305.253199 where: bonds (distance) C4'-P energy: -55.598 bonds (distance) P-C4' energy: -42.535 flat angles C4'-P-C4' energy: -70.095 flat angles P-C4'-P energy: -43.349 tors. eta vs tors. theta energy: -93.676 Dist. restrs. and SS energy: 20.486 (S_DIST_RNA) chem. 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: -1018.876320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.876320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.448161 (E_RNA) where: Base-Base interactions energy: -741.752 where: short stacking energy: -301.293 Base-Backbone interact. energy: 6.168 local terms energy: -295.863442 where: bonds (distance) C4'-P energy: -55.193 bonds (distance) P-C4' energy: -54.455 flat angles C4'-P-C4' energy: -63.873 flat angles P-C4'-P energy: -39.909 tors. eta vs tors. theta energy: -82.433 Dist. restrs. and SS energy: 12.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -961.385664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.385664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.739762 (E_RNA) where: Base-Base interactions energy: -736.992 where: short stacking energy: -274.789 Base-Backbone interact. energy: 4.920 local terms energy: -249.668340 where: bonds (distance) C4'-P energy: -37.196 bonds (distance) P-C4' energy: -47.568 flat angles C4'-P-C4' energy: -51.379 flat angles P-C4'-P energy: -34.282 tors. eta vs tors. theta energy: -79.243 Dist. restrs. and SS energy: 20.354 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -965.200139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.200139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.561612 (E_RNA) where: Base-Base interactions energy: -721.419 where: short stacking energy: -288.577 Base-Backbone interact. energy: 0.974 local terms energy: -259.116636 where: bonds (distance) C4'-P energy: -46.742 bonds (distance) P-C4' energy: -45.114 flat angles C4'-P-C4' energy: -60.901 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -78.733 Dist. restrs. and SS energy: 14.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -883.750143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.750143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.521544 (E_RNA) where: Base-Base interactions energy: -635.763 where: short stacking energy: -256.523 Base-Backbone interact. energy: -0.556 local terms energy: -263.202336 where: bonds (distance) C4'-P energy: -52.122 bonds (distance) P-C4' energy: -45.661 flat angles C4'-P-C4' energy: -60.178 flat angles P-C4'-P energy: -31.969 tors. eta vs tors. theta energy: -73.273 Dist. restrs. and SS energy: 15.771 (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: 100 Temperature: 1.300000 Total energy: -930.543398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.543398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.433752 (E_RNA) where: Base-Base interactions energy: -696.778 where: short stacking energy: -275.142 Base-Backbone interact. energy: 7.226 local terms energy: -254.882150 where: bonds (distance) C4'-P energy: -35.115 bonds (distance) P-C4' energy: -50.091 flat angles C4'-P-C4' energy: -55.032 flat angles P-C4'-P energy: -35.892 tors. eta vs tors. theta energy: -78.752 Dist. restrs. and SS energy: 13.890 (S_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: 100 Temperature: 1.350000 Total energy: -743.530826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.530826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.008118 (E_RNA) where: Base-Base interactions energy: -531.773 where: short stacking energy: -197.220 Base-Backbone interact. energy: 0.763 local terms energy: -232.998148 where: bonds (distance) C4'-P energy: -53.143 bonds (distance) P-C4' energy: -52.167 flat angles C4'-P-C4' energy: -46.636 flat angles P-C4'-P energy: -34.986 tors. eta vs tors. theta energy: -46.067 Dist. restrs. and SS energy: 20.477 (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: 1 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -1120.994376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.994376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.940080 (E_RNA) where: Base-Base interactions energy: -815.824 where: short stacking energy: -325.716 Base-Backbone interact. energy: -1.714 local terms energy: -319.401759 where: bonds (distance) C4'-P energy: -61.557 bonds (distance) P-C4' energy: -55.179 flat angles C4'-P-C4' energy: -67.731 flat angles P-C4'-P energy: -44.084 tors. eta vs tors. theta energy: -90.850 Dist. restrs. and SS energy: 15.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -1104.848492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.848492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.853949 (E_RNA) where: Base-Base interactions energy: -809.779 where: short stacking energy: -323.003 Base-Backbone interact. energy: -1.513 local terms energy: -313.562743 where: bonds (distance) C4'-P energy: -55.303 bonds (distance) P-C4' energy: -51.380 flat angles C4'-P-C4' energy: -67.150 flat angles P-C4'-P energy: -43.591 tors. eta vs tors. theta energy: -96.138 Dist. restrs. and SS energy: 20.005 (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: 101 Temperature: 1.000000 Total energy: -1076.839676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.839676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.635713 (E_RNA) where: Base-Base interactions energy: -788.795 where: short stacking energy: -322.007 Base-Backbone interact. energy: -1.717 local terms energy: -305.123576 where: bonds (distance) C4'-P energy: -52.275 bonds (distance) P-C4' energy: -48.634 flat angles C4'-P-C4' energy: -62.999 flat angles P-C4'-P energy: -46.220 tors. eta vs tors. theta energy: -94.995 Dist. restrs. and SS energy: 18.796 (S_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: -1027.250102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.250102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.188802 (E_RNA) where: Base-Base interactions energy: -764.383 where: short stacking energy: -317.236 Base-Backbone interact. energy: -0.185 local terms energy: -277.620575 where: bonds (distance) C4'-P energy: -53.707 bonds (distance) P-C4' energy: -41.449 flat angles C4'-P-C4' energy: -57.320 flat angles P-C4'-P energy: -36.762 tors. eta vs tors. theta energy: -88.383 Dist. restrs. and SS energy: 14.939 (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: 10 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -1043.576031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.576031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.751721 (E_RNA) where: Base-Base interactions energy: -772.042 where: short stacking energy: -310.209 Base-Backbone interact. energy: 5.541 local terms energy: -299.250387 where: bonds (distance) C4'-P energy: -46.416 bonds (distance) P-C4' energy: -52.450 flat angles C4'-P-C4' energy: -66.596 flat angles P-C4'-P energy: -49.393 tors. eta vs tors. theta energy: -84.395 Dist. restrs. and SS energy: 22.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -984.397064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.397064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.253530 (E_RNA) where: Base-Base interactions energy: -738.022 where: short stacking energy: -296.232 Base-Backbone interact. energy: 5.135 local terms energy: -272.366272 where: bonds (distance) C4'-P energy: -44.884 bonds (distance) P-C4' energy: -45.316 flat angles C4'-P-C4' energy: -62.251 flat angles P-C4'-P energy: -37.713 tors. eta vs tors. theta energy: -82.203 Dist. restrs. and SS energy: 20.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -973.787612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.787612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.680768 (E_RNA) where: Base-Base interactions energy: -724.703 where: short stacking energy: -297.517 Base-Backbone interact. energy: -1.673 local terms energy: -261.304118 where: bonds (distance) C4'-P energy: -44.379 bonds (distance) P-C4' energy: -44.355 flat angles C4'-P-C4' energy: -61.475 flat angles P-C4'-P energy: -27.983 tors. eta vs tors. theta energy: -83.112 Dist. restrs. and SS energy: 13.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -971.710008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.710008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.830851 (E_RNA) where: Base-Base interactions energy: -706.189 where: short stacking energy: -277.284 Base-Backbone interact. energy: 0.729 local terms energy: -280.371380 where: bonds (distance) C4'-P energy: -42.197 bonds (distance) P-C4' energy: -60.025 flat angles C4'-P-C4' energy: -61.114 flat angles P-C4'-P energy: -37.997 tors. eta vs tors. theta energy: -79.038 Dist. restrs. and SS energy: 14.121 (S_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: 101 Temperature: 1.300000 Total energy: -874.131554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.131554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.718546 (E_RNA) where: Base-Base interactions energy: -637.822 where: short stacking energy: -241.168 Base-Backbone interact. energy: -0.937 local terms energy: -246.959201 where: bonds (distance) C4'-P energy: -50.328 bonds (distance) P-C4' energy: -48.293 flat angles C4'-P-C4' energy: -46.298 flat angles P-C4'-P energy: -32.871 tors. eta vs tors. theta energy: -69.169 Dist. restrs. and SS energy: 11.587 (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: 6 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -813.923297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.923297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.856063 (E_RNA) where: Base-Base interactions energy: -597.469 where: short stacking energy: -234.647 Base-Backbone interact. energy: -0.873 local terms energy: -231.514167 where: bonds (distance) C4'-P energy: -53.241 bonds (distance) P-C4' energy: -38.124 flat angles C4'-P-C4' energy: -46.527 flat angles P-C4'-P energy: -35.070 tors. eta vs tors. theta energy: -58.552 Dist. restrs. and SS energy: 15.933 (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: 1 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -1115.519220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.519220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.596491 (E_RNA) where: Base-Base interactions energy: -819.392 where: short stacking energy: -326.787 Base-Backbone interact. energy: 2.388 local terms energy: -314.592086 where: bonds (distance) C4'-P energy: -61.093 bonds (distance) P-C4' energy: -55.154 flat angles C4'-P-C4' energy: -63.729 flat angles P-C4'-P energy: -40.065 tors. eta vs tors. theta energy: -94.551 Dist. restrs. and SS energy: 16.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -1106.750709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.750709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.833490 (E_RNA) where: Base-Base interactions energy: -813.109 where: short stacking energy: -327.163 Base-Backbone interact. energy: -1.156 local terms energy: -312.568885 where: bonds (distance) C4'-P energy: -53.070 bonds (distance) P-C4' energy: -49.010 flat angles C4'-P-C4' energy: -64.861 flat angles P-C4'-P energy: -50.576 tors. eta vs tors. theta energy: -95.051 Dist. restrs. and SS energy: 20.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -1103.570762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.570762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.385890 (E_RNA) where: Base-Base interactions energy: -826.942 where: short stacking energy: -326.864 Base-Backbone interact. energy: -1.803 local terms energy: -295.640509 where: bonds (distance) C4'-P energy: -61.382 bonds (distance) P-C4' energy: -50.811 flat angles C4'-P-C4' energy: -55.831 flat angles P-C4'-P energy: -34.115 tors. eta vs tors. theta energy: -93.501 Dist. restrs. and SS energy: 20.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -1032.899634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.899634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.906179 (E_RNA) where: Base-Base interactions energy: -757.484 where: short stacking energy: -302.140 Base-Backbone interact. energy: -0.919 local terms energy: -287.503213 where: bonds (distance) C4'-P energy: -45.913 bonds (distance) P-C4' energy: -55.078 flat angles C4'-P-C4' energy: -58.173 flat angles P-C4'-P energy: -44.004 tors. eta vs tors. theta energy: -84.335 Dist. restrs. and SS energy: 13.007 (S_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: 102 Temperature: 1.100000 Total energy: -1055.807879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.807879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.157601 (E_RNA) where: Base-Base interactions energy: -785.783 where: short stacking energy: -310.463 Base-Backbone interact. energy: 4.917 local terms energy: -298.291768 where: bonds (distance) C4'-P energy: -55.540 bonds (distance) P-C4' energy: -52.910 flat angles C4'-P-C4' energy: -64.018 flat angles P-C4'-P energy: -36.379 tors. eta vs tors. theta energy: -89.445 Dist. restrs. and SS energy: 23.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -992.745850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.745850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.046810 (E_RNA) where: Base-Base interactions energy: -725.402 where: short stacking energy: -286.771 Base-Backbone interact. energy: 4.285 local terms energy: -291.930041 where: bonds (distance) C4'-P energy: -57.518 bonds (distance) P-C4' energy: -54.337 flat angles C4'-P-C4' energy: -60.208 flat angles P-C4'-P energy: -38.465 tors. eta vs tors. theta energy: -81.402 Dist. restrs. and SS energy: 20.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -982.128448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.128448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.282933 (E_RNA) where: Base-Base interactions energy: -735.131 where: short stacking energy: -286.947 Base-Backbone interact. energy: -0.602 local terms energy: -261.549397 where: bonds (distance) C4'-P energy: -40.551 bonds (distance) P-C4' energy: -30.272 flat angles C4'-P-C4' energy: -59.371 flat angles P-C4'-P energy: -49.290 tors. eta vs tors. theta energy: -82.066 Dist. restrs. and SS energy: 15.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -921.286435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.286435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.772724 (E_RNA) where: Base-Base interactions energy: -676.854 where: short stacking energy: -282.453 Base-Backbone interact. energy: 2.030 local terms energy: -259.948556 where: bonds (distance) C4'-P energy: -41.257 bonds (distance) P-C4' energy: -41.266 flat angles C4'-P-C4' energy: -58.558 flat angles P-C4'-P energy: -34.107 tors. eta vs tors. theta energy: -84.760 Dist. restrs. and SS energy: 13.486 (S_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: 102 Temperature: 1.300000 Total energy: -898.427593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.427593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.798583 (E_RNA) where: Base-Base interactions energy: -671.719 where: short stacking energy: -253.437 Base-Backbone interact. energy: 2.371 local terms energy: -247.450904 where: bonds (distance) C4'-P energy: -40.684 bonds (distance) P-C4' energy: -41.369 flat angles C4'-P-C4' energy: -59.479 flat angles P-C4'-P energy: -40.612 tors. eta vs tors. theta energy: -65.308 Dist. restrs. and SS energy: 18.371 (S_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: 102 Temperature: 1.350000 Total energy: -772.306475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.306475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.740007 (E_RNA) where: Base-Base interactions energy: -542.307 where: short stacking energy: -219.079 Base-Backbone interact. energy: 0.198 local terms energy: -241.631258 where: bonds (distance) C4'-P energy: -50.896 bonds (distance) P-C4' energy: -44.213 flat angles C4'-P-C4' energy: -54.478 flat angles P-C4'-P energy: -25.215 tors. eta vs tors. theta energy: -66.830 Dist. restrs. and SS energy: 11.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -1121.619545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.619545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.015658 (E_RNA) where: Base-Base interactions energy: -820.297 where: short stacking energy: -340.688 Base-Backbone interact. energy: 2.372 local terms energy: -318.090286 where: bonds (distance) C4'-P energy: -55.146 bonds (distance) P-C4' energy: -61.663 flat angles C4'-P-C4' energy: -69.757 flat angles P-C4'-P energy: -33.806 tors. eta vs tors. theta energy: -97.718 Dist. restrs. and SS energy: 14.396 (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: 4 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -1086.888325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.888325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.737902 (E_RNA) where: Base-Base interactions energy: -803.456 where: short stacking energy: -321.864 Base-Backbone interact. energy: -0.004 local terms energy: -305.277837 where: bonds (distance) C4'-P energy: -53.477 bonds (distance) P-C4' energy: -51.559 flat angles C4'-P-C4' energy: -65.367 flat angles P-C4'-P energy: -45.117 tors. eta vs tors. theta energy: -89.758 Dist. restrs. and SS energy: 21.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -1109.082920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.082920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.658880 (E_RNA) where: Base-Base interactions energy: -823.215 where: short stacking energy: -322.367 Base-Backbone interact. energy: 0.043 local terms energy: -307.486226 where: bonds (distance) C4'-P energy: -60.776 bonds (distance) P-C4' energy: -53.755 flat angles C4'-P-C4' energy: -66.523 flat angles P-C4'-P energy: -36.743 tors. eta vs tors. theta energy: -89.689 Dist. restrs. and SS energy: 21.576 (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: 10 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -1064.460212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.460212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.351746 (E_RNA) where: Base-Base interactions energy: -783.613 where: short stacking energy: -311.481 Base-Backbone interact. energy: 7.641 local terms energy: -309.379706 where: bonds (distance) C4'-P energy: -51.401 bonds (distance) P-C4' energy: -60.599 flat angles C4'-P-C4' energy: -64.677 flat angles P-C4'-P energy: -49.727 tors. eta vs tors. theta energy: -82.976 Dist. restrs. and SS energy: 20.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -1011.258468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.258468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.913930 (E_RNA) where: Base-Base interactions energy: -731.832 where: short stacking energy: -305.025 Base-Backbone interact. energy: -0.577 local terms energy: -294.504785 where: bonds (distance) C4'-P energy: -57.452 bonds (distance) P-C4' energy: -35.150 flat angles C4'-P-C4' energy: -66.260 flat angles P-C4'-P energy: -45.923 tors. eta vs tors. theta energy: -89.719 Dist. restrs. and SS energy: 15.655 (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: 7 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -1033.453929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.453929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.590637 (E_RNA) where: Base-Base interactions energy: -758.053 where: short stacking energy: -316.326 Base-Backbone interact. energy: 4.352 local terms energy: -291.889425 where: bonds (distance) C4'-P energy: -40.942 bonds (distance) P-C4' energy: -54.300 flat angles C4'-P-C4' energy: -64.353 flat angles P-C4'-P energy: -43.517 tors. eta vs tors. theta energy: -88.778 Dist. restrs. and SS energy: 12.137 (S_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: 103 Temperature: 1.200000 Total energy: -953.680621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.680621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.829662 (E_RNA) where: Base-Base interactions energy: -715.706 where: short stacking energy: -276.424 Base-Backbone interact. energy: 5.013 local terms energy: -263.136803 where: bonds (distance) C4'-P energy: -47.970 bonds (distance) P-C4' energy: -38.223 flat angles C4'-P-C4' energy: -56.362 flat angles P-C4'-P energy: -42.055 tors. eta vs tors. theta energy: -78.528 Dist. restrs. and SS energy: 20.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -928.361616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.361616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.298121 (E_RNA) where: Base-Base interactions energy: -694.857 where: short stacking energy: -283.153 Base-Backbone interact. energy: 1.427 local terms energy: -251.867948 where: bonds (distance) C4'-P energy: -39.310 bonds (distance) P-C4' energy: -44.924 flat angles C4'-P-C4' energy: -53.044 flat angles P-C4'-P energy: -38.531 tors. eta vs tors. theta energy: -76.059 Dist. restrs. and SS energy: 16.937 (S_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: 103 Temperature: 1.300000 Total energy: -918.217186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.217186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.890312 (E_RNA) where: Base-Base interactions energy: -696.213 where: short stacking energy: -268.878 Base-Backbone interact. energy: -1.368 local terms energy: -236.308446 where: bonds (distance) C4'-P energy: -38.447 bonds (distance) P-C4' energy: -46.923 flat angles C4'-P-C4' energy: -48.649 flat angles P-C4'-P energy: -36.704 tors. eta vs tors. theta energy: -65.586 Dist. restrs. and SS energy: 15.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -716.194276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.194276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.760746 (E_RNA) where: Base-Base interactions energy: -524.264 where: short stacking energy: -212.073 Base-Backbone interact. energy: -1.267 local terms energy: -213.229626 where: bonds (distance) C4'-P energy: -32.168 bonds (distance) P-C4' energy: -54.262 flat angles C4'-P-C4' energy: -56.097 flat angles P-C4'-P energy: -19.800 tors. eta vs tors. theta energy: -50.902 Dist. restrs. and SS energy: 22.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -1099.957751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.957751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.746100 (E_RNA) where: Base-Base interactions energy: -799.768 where: short stacking energy: -323.232 Base-Backbone interact. energy: -0.520 local terms energy: -322.458823 where: bonds (distance) C4'-P energy: -55.878 bonds (distance) P-C4' energy: -59.149 flat angles C4'-P-C4' energy: -65.220 flat angles P-C4'-P energy: -47.248 tors. eta vs tors. theta energy: -94.964 Dist. restrs. and SS energy: 22.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -1094.880074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.880074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.355042 (E_RNA) where: Base-Base interactions energy: -804.108 where: short stacking energy: -329.242 Base-Backbone interact. energy: 0.678 local terms energy: -307.925391 where: bonds (distance) C4'-P energy: -50.621 bonds (distance) P-C4' energy: -54.947 flat angles C4'-P-C4' energy: -61.713 flat angles P-C4'-P energy: -47.590 tors. eta vs tors. theta energy: -93.055 Dist. restrs. and SS energy: 16.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -1089.028742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.028742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.274133 (E_RNA) where: Base-Base interactions energy: -818.954 where: short stacking energy: -318.204 Base-Backbone interact. energy: -0.126 local terms energy: -292.194689 where: bonds (distance) C4'-P energy: -50.326 bonds (distance) P-C4' energy: -52.298 flat angles C4'-P-C4' energy: -62.166 flat angles P-C4'-P energy: -33.464 tors. eta vs tors. theta energy: -93.941 Dist. restrs. and SS energy: 22.245 (S_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: 104 Temperature: 1.050000 Total energy: -1063.598403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.598403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.259885 (E_RNA) where: Base-Base interactions energy: -790.385 where: short stacking energy: -316.493 Base-Backbone interact. energy: 6.601 local terms energy: -300.475800 where: bonds (distance) C4'-P energy: -48.051 bonds (distance) P-C4' energy: -53.782 flat angles C4'-P-C4' energy: -62.802 flat angles P-C4'-P energy: -45.038 tors. eta vs tors. theta energy: -90.803 Dist. restrs. and SS energy: 20.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -1067.294262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.294262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.897967 (E_RNA) where: Base-Base interactions energy: -767.183 where: short stacking energy: -305.622 Base-Backbone interact. energy: -1.101 local terms energy: -312.613436 where: bonds (distance) C4'-P energy: -56.941 bonds (distance) P-C4' energy: -55.007 flat angles C4'-P-C4' energy: -60.895 flat angles P-C4'-P energy: -46.063 tors. eta vs tors. theta energy: -93.707 Dist. restrs. and SS energy: 13.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -977.961915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.961915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.145236 (E_RNA) where: Base-Base interactions energy: -707.267 where: short stacking energy: -287.103 Base-Backbone interact. energy: -0.805 local terms energy: -280.073633 where: bonds (distance) C4'-P energy: -54.327 bonds (distance) P-C4' energy: -49.296 flat angles C4'-P-C4' energy: -61.218 flat angles P-C4'-P energy: -36.541 tors. eta vs tors. theta energy: -78.693 Dist. restrs. and SS energy: 10.183 (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: 2 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -958.404390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.404390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.410487 (E_RNA) where: Base-Base interactions energy: -693.478 where: short stacking energy: -277.988 Base-Backbone interact. energy: -0.296 local terms energy: -284.636322 where: bonds (distance) C4'-P energy: -50.203 bonds (distance) P-C4' energy: -56.617 flat angles C4'-P-C4' energy: -57.045 flat angles P-C4'-P energy: -39.826 tors. eta vs tors. theta energy: -80.946 Dist. restrs. and SS energy: 20.006 (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: 8 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -934.962647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.962647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.688405 (E_RNA) where: Base-Base interactions energy: -685.326 where: short stacking energy: -263.500 Base-Backbone interact. energy: -1.248 local terms energy: -261.114733 where: bonds (distance) C4'-P energy: -41.607 bonds (distance) P-C4' energy: -52.333 flat angles C4'-P-C4' energy: -56.640 flat angles P-C4'-P energy: -36.755 tors. eta vs tors. theta energy: -73.780 Dist. restrs. and SS energy: 12.726 (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: 9 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -896.416924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.416924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.138369 (E_RNA) where: Base-Base interactions energy: -662.489 where: short stacking energy: -253.098 Base-Backbone interact. energy: -0.852 local terms energy: -249.797371 where: bonds (distance) C4'-P energy: -46.479 bonds (distance) P-C4' energy: -50.476 flat angles C4'-P-C4' energy: -52.145 flat angles P-C4'-P energy: -35.408 tors. eta vs tors. theta energy: -65.289 Dist. restrs. and SS energy: 16.721 (S_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: 104 Temperature: 1.350000 Total energy: -740.543146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.543146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.149925 (E_RNA) where: Base-Base interactions energy: -547.347 where: short stacking energy: -203.373 Base-Backbone interact. energy: 6.620 local terms energy: -217.422493 where: bonds (distance) C4'-P energy: -45.195 bonds (distance) P-C4' energy: -49.389 flat angles C4'-P-C4' energy: -47.030 flat angles P-C4'-P energy: -22.734 tors. eta vs tors. theta energy: -53.075 Dist. restrs. and SS energy: 17.607 (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: 4 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -1118.132970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.132970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.162400 (E_RNA) where: Base-Base interactions energy: -808.602 where: short stacking energy: -335.330 Base-Backbone interact. energy: -0.647 local terms energy: -331.912861 where: bonds (distance) C4'-P energy: -55.528 bonds (distance) P-C4' energy: -64.700 flat angles C4'-P-C4' energy: -65.743 flat angles P-C4'-P energy: -50.685 tors. eta vs tors. theta energy: -95.256 Dist. restrs. and SS energy: 23.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -1110.145253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.145253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.123492 (E_RNA) where: Base-Base interactions energy: -827.612 where: short stacking energy: -339.807 Base-Backbone interact. energy: 3.539 local terms energy: -308.050595 where: bonds (distance) C4'-P energy: -49.266 bonds (distance) P-C4' energy: -49.181 flat angles C4'-P-C4' energy: -67.781 flat angles P-C4'-P energy: -49.730 tors. eta vs tors. theta energy: -92.093 Dist. restrs. and SS energy: 21.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -1089.464637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.464637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.679332 (E_RNA) where: Base-Base interactions energy: -791.589 where: short stacking energy: -320.591 Base-Backbone interact. energy: -0.048 local terms energy: -313.042267 where: bonds (distance) C4'-P energy: -61.509 bonds (distance) P-C4' energy: -47.279 flat angles C4'-P-C4' energy: -63.682 flat angles P-C4'-P energy: -46.855 tors. eta vs tors. theta energy: -93.717 Dist. restrs. and SS energy: 15.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -1075.854178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.854178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.743406 (E_RNA) where: Base-Base interactions energy: -801.915 where: short stacking energy: -313.163 Base-Backbone interact. energy: -0.031 local terms energy: -288.797243 where: bonds (distance) C4'-P energy: -46.460 bonds (distance) P-C4' energy: -56.530 flat angles C4'-P-C4' energy: -60.724 flat angles P-C4'-P energy: -39.014 tors. eta vs tors. theta energy: -86.069 Dist. restrs. and SS energy: 14.889 (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: 10 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -1064.429576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.429576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.722929 (E_RNA) where: Base-Base interactions energy: -776.678 where: short stacking energy: -308.803 Base-Backbone interact. energy: 0.914 local terms energy: -310.959046 where: bonds (distance) C4'-P energy: -48.535 bonds (distance) P-C4' energy: -57.373 flat angles C4'-P-C4' energy: -61.764 flat angles P-C4'-P energy: -48.940 tors. eta vs tors. theta energy: -94.347 Dist. restrs. and SS energy: 22.293 (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: 2 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -968.294467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.294467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.455073 (E_RNA) where: Base-Base interactions energy: -701.751 where: short stacking energy: -280.720 Base-Backbone interact. energy: -2.287 local terms energy: -285.417758 where: bonds (distance) C4'-P energy: -51.930 bonds (distance) P-C4' energy: -50.012 flat angles C4'-P-C4' energy: -59.057 flat angles P-C4'-P energy: -45.107 tors. eta vs tors. theta energy: -79.311 Dist. restrs. and SS energy: 21.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -981.170275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.170275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.761594 (E_RNA) where: Base-Base interactions energy: -735.982 where: short stacking energy: -291.948 Base-Backbone interact. energy: 3.457 local terms energy: -264.236629 where: bonds (distance) C4'-P energy: -50.340 bonds (distance) P-C4' energy: -38.363 flat angles C4'-P-C4' energy: -62.603 flat angles P-C4'-P energy: -29.357 tors. eta vs tors. theta energy: -83.574 Dist. restrs. and SS energy: 15.591 (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: 8 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -950.630897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.630897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.532582 (E_RNA) where: Base-Base interactions energy: -707.264 where: short stacking energy: -269.549 Base-Backbone interact. energy: 6.382 local terms energy: -263.649722 where: bonds (distance) C4'-P energy: -43.071 bonds (distance) P-C4' energy: -43.811 flat angles C4'-P-C4' energy: -66.613 flat angles P-C4'-P energy: -31.843 tors. eta vs tors. theta energy: -78.312 Dist. restrs. and SS energy: 13.902 (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: 9 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -884.583041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.583041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.995112 (E_RNA) where: Base-Base interactions energy: -654.273 where: short stacking energy: -252.076 Base-Backbone interact. energy: -1.354 local terms energy: -251.368085 where: bonds (distance) C4'-P energy: -50.788 bonds (distance) P-C4' energy: -46.111 flat angles C4'-P-C4' energy: -48.141 flat angles P-C4'-P energy: -32.643 tors. eta vs tors. theta energy: -73.684 Dist. restrs. and SS energy: 22.412 (S_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: 105 Temperature: 1.350000 Total energy: -729.224468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.224468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.210866 (E_RNA) where: Base-Base interactions energy: -543.070 where: short stacking energy: -204.385 Base-Backbone interact. energy: -0.768 local terms energy: -198.373160 where: bonds (distance) C4'-P energy: -46.336 bonds (distance) P-C4' energy: -37.811 flat angles C4'-P-C4' energy: -52.357 flat angles P-C4'-P energy: -19.984 tors. eta vs tors. theta energy: -41.884 Dist. restrs. and SS energy: 12.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -1112.017301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.017301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.751945 (E_RNA) where: Base-Base interactions energy: -821.538 where: short stacking energy: -328.943 Base-Backbone interact. energy: -2.176 local terms energy: -309.037797 where: bonds (distance) C4'-P energy: -56.146 bonds (distance) P-C4' energy: -52.262 flat angles C4'-P-C4' energy: -71.107 flat angles P-C4'-P energy: -37.960 tors. eta vs tors. theta energy: -91.563 Dist. restrs. and SS energy: 20.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -1105.637216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.637216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.253909 (E_RNA) where: Base-Base interactions energy: -804.423 where: short stacking energy: -327.938 Base-Backbone interact. energy: 1.092 local terms energy: -320.922521 where: bonds (distance) C4'-P energy: -56.215 bonds (distance) P-C4' energy: -54.840 flat angles C4'-P-C4' energy: -66.556 flat angles P-C4'-P energy: -45.684 tors. eta vs tors. theta energy: -97.627 Dist. restrs. and SS energy: 18.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -1078.302072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.302072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.968214 (E_RNA) where: Base-Base interactions energy: -785.931 where: short stacking energy: -313.505 Base-Backbone interact. energy: 3.627 local terms energy: -313.664111 where: bonds (distance) C4'-P energy: -47.771 bonds (distance) P-C4' energy: -58.585 flat angles C4'-P-C4' energy: -64.066 flat angles P-C4'-P energy: -48.803 tors. eta vs tors. theta energy: -94.439 Dist. restrs. and SS energy: 17.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -1054.773740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.773740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.584475 (E_RNA) where: Base-Base interactions energy: -784.211 where: short stacking energy: -318.033 Base-Backbone interact. energy: 1.092 local terms energy: -287.465774 where: bonds (distance) C4'-P energy: -47.803 bonds (distance) P-C4' energy: -51.258 flat angles C4'-P-C4' energy: -63.954 flat angles P-C4'-P energy: -35.846 tors. eta vs tors. theta energy: -88.605 Dist. restrs. and SS energy: 15.811 (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: 10 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -1051.533572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.533572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.620431 (E_RNA) where: Base-Base interactions energy: -763.032 where: short stacking energy: -304.701 Base-Backbone interact. energy: 2.194 local terms energy: -309.782142 where: bonds (distance) C4'-P energy: -54.784 bonds (distance) P-C4' energy: -59.830 flat angles C4'-P-C4' energy: -61.600 flat angles P-C4'-P energy: -41.570 tors. eta vs tors. theta energy: -91.998 Dist. restrs. and SS energy: 19.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -984.661325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.661325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.896467 (E_RNA) where: Base-Base interactions energy: -735.415 where: short stacking energy: -272.709 Base-Backbone interact. energy: -1.528 local terms energy: -269.953070 where: bonds (distance) C4'-P energy: -41.519 bonds (distance) P-C4' energy: -50.092 flat angles C4'-P-C4' energy: -60.094 flat angles P-C4'-P energy: -38.706 tors. eta vs tors. theta energy: -79.541 Dist. restrs. and SS energy: 22.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -977.186015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.186015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.531039 (E_RNA) where: Base-Base interactions energy: -716.038 where: short stacking energy: -281.350 Base-Backbone interact. energy: 4.245 local terms energy: -279.737557 where: bonds (distance) C4'-P energy: -35.042 bonds (distance) P-C4' energy: -60.323 flat angles C4'-P-C4' energy: -64.031 flat angles P-C4'-P energy: -45.132 tors. eta vs tors. theta energy: -75.210 Dist. restrs. and SS energy: 14.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -962.769974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.769974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.851952 (E_RNA) where: Base-Base interactions energy: -709.741 where: short stacking energy: -277.839 Base-Backbone interact. energy: 3.374 local terms energy: -268.484863 where: bonds (distance) C4'-P energy: -42.021 bonds (distance) P-C4' energy: -61.194 flat angles C4'-P-C4' energy: -51.832 flat angles P-C4'-P energy: -36.108 tors. eta vs tors. theta energy: -77.330 Dist. restrs. and SS energy: 12.082 (S_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: 106 Temperature: 1.300000 Total energy: -871.888867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.888867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.781246 (E_RNA) where: Base-Base interactions energy: -662.227 where: short stacking energy: -263.612 Base-Backbone interact. energy: 2.081 local terms energy: -230.634966 where: bonds (distance) C4'-P energy: -35.952 bonds (distance) P-C4' energy: -45.621 flat angles C4'-P-C4' energy: -45.290 flat angles P-C4'-P energy: -33.100 tors. eta vs tors. theta energy: -70.673 Dist. restrs. and SS energy: 18.892 (S_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: 106 Temperature: 1.350000 Total energy: -719.290444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.290444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.482725 (E_RNA) where: Base-Base interactions energy: -537.911 where: short stacking energy: -220.096 Base-Backbone interact. energy: 0.194 local terms energy: -193.765532 where: bonds (distance) C4'-P energy: -26.920 bonds (distance) P-C4' energy: -40.296 flat angles C4'-P-C4' energy: -50.607 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -49.680 Dist. restrs. and SS energy: 12.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -1102.814472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.814472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.599359 (E_RNA) where: Base-Base interactions energy: -800.204 where: short stacking energy: -315.408 Base-Backbone interact. energy: -2.560 local terms energy: -319.835955 where: bonds (distance) C4'-P energy: -46.645 bonds (distance) P-C4' energy: -65.605 flat angles C4'-P-C4' energy: -64.699 flat angles P-C4'-P energy: -49.161 tors. eta vs tors. theta energy: -93.726 Dist. restrs. and SS energy: 19.785 (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: 7 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -1082.396650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.396650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.902045 (E_RNA) where: Base-Base interactions energy: -781.006 where: short stacking energy: -303.791 Base-Backbone interact. energy: -0.724 local terms energy: -316.172587 where: bonds (distance) C4'-P energy: -55.245 bonds (distance) P-C4' energy: -55.681 flat angles C4'-P-C4' energy: -63.246 flat angles P-C4'-P energy: -50.492 tors. eta vs tors. theta energy: -91.508 Dist. restrs. and SS energy: 15.505 (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: 3 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -1083.780440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.780440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.538341 (E_RNA) where: Base-Base interactions energy: -808.665 where: short stacking energy: -335.528 Base-Backbone interact. energy: -0.024 local terms energy: -293.848673 where: bonds (distance) C4'-P energy: -49.875 bonds (distance) P-C4' energy: -44.266 flat angles C4'-P-C4' energy: -61.324 flat angles P-C4'-P energy: -43.577 tors. eta vs tors. theta energy: -94.807 Dist. restrs. and SS energy: 18.758 (S_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: 107 Temperature: 1.050000 Total energy: -1070.839216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.839216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.854960 (E_RNA) where: Base-Base interactions energy: -774.674 where: short stacking energy: -320.350 Base-Backbone interact. energy: 1.203 local terms energy: -312.383812 where: bonds (distance) C4'-P energy: -51.054 bonds (distance) P-C4' energy: -63.663 flat angles C4'-P-C4' energy: -63.387 flat angles P-C4'-P energy: -39.252 tors. eta vs tors. theta energy: -95.029 Dist. restrs. and SS energy: 15.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -1056.359992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.359992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.037697 (E_RNA) where: Base-Base interactions energy: -782.480 where: short stacking energy: -313.081 Base-Backbone interact. energy: -0.767 local terms energy: -291.790703 where: bonds (distance) C4'-P energy: -49.852 bonds (distance) P-C4' energy: -51.180 flat angles C4'-P-C4' energy: -59.556 flat angles P-C4'-P energy: -35.018 tors. eta vs tors. theta energy: -96.184 Dist. restrs. and SS energy: 18.678 (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: 8 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -987.456865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.456865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.562441 (E_RNA) where: Base-Base interactions energy: -706.497 where: short stacking energy: -277.724 Base-Backbone interact. energy: -0.317 local terms energy: -294.748456 where: bonds (distance) C4'-P energy: -48.690 bonds (distance) P-C4' energy: -54.733 flat angles C4'-P-C4' energy: -62.447 flat angles P-C4'-P energy: -41.345 tors. eta vs tors. theta energy: -87.534 Dist. restrs. and SS energy: 14.106 (S_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: 107 Temperature: 1.200000 Total energy: -954.275569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.275569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.334367 (E_RNA) where: Base-Base interactions energy: -706.274 where: short stacking energy: -280.453 Base-Backbone interact. energy: 0.446 local terms energy: -268.506526 where: bonds (distance) C4'-P energy: -47.461 bonds (distance) P-C4' energy: -42.760 flat angles C4'-P-C4' energy: -59.578 flat angles P-C4'-P energy: -30.989 tors. eta vs tors. theta energy: -87.719 Dist. restrs. and SS energy: 20.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -928.702910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.702910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.124112 (E_RNA) where: Base-Base interactions energy: -665.731 where: short stacking energy: -260.296 Base-Backbone interact. energy: -0.226 local terms energy: -275.167082 where: bonds (distance) C4'-P energy: -55.546 bonds (distance) P-C4' energy: -47.762 flat angles C4'-P-C4' energy: -56.125 flat angles P-C4'-P energy: -36.897 tors. eta vs tors. theta energy: -78.837 Dist. restrs. and SS energy: 12.421 (S_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: 107 Temperature: 1.300000 Total energy: -862.458489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.458489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.645684 (E_RNA) where: Base-Base interactions energy: -630.030 where: short stacking energy: -240.915 Base-Backbone interact. energy: 4.039 local terms energy: -249.655044 where: bonds (distance) C4'-P energy: -44.908 bonds (distance) P-C4' energy: -54.356 flat angles C4'-P-C4' energy: -55.751 flat angles P-C4'-P energy: -31.723 tors. eta vs tors. theta energy: -62.917 Dist. restrs. and SS energy: 13.187 (S_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: 107 Temperature: 1.350000 Total energy: -727.489115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.489115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.042377 (E_RNA) where: Base-Base interactions energy: -539.215 where: short stacking energy: -210.206 Base-Backbone interact. energy: 0.162 local terms energy: -204.989700 where: bonds (distance) C4'-P energy: -23.744 bonds (distance) P-C4' energy: -40.066 flat angles C4'-P-C4' energy: -54.178 flat angles P-C4'-P energy: -33.303 tors. eta vs tors. theta energy: -53.700 Dist. restrs. and SS energy: 16.553 (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: 4 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -1116.169798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.169798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.869218 (E_RNA) where: Base-Base interactions energy: -819.183 where: short stacking energy: -322.185 Base-Backbone interact. energy: 1.362 local terms energy: -322.047458 where: bonds (distance) C4'-P energy: -58.993 bonds (distance) P-C4' energy: -62.587 flat angles C4'-P-C4' energy: -62.803 flat angles P-C4'-P energy: -45.545 tors. eta vs tors. theta energy: -92.119 Dist. restrs. and SS energy: 23.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -1095.753683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.753683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.949135 (E_RNA) where: Base-Base interactions energy: -808.753 where: short stacking energy: -334.129 Base-Backbone interact. energy: 0.904 local terms energy: -303.100028 where: bonds (distance) C4'-P energy: -49.362 bonds (distance) P-C4' energy: -54.170 flat angles C4'-P-C4' energy: -56.098 flat angles P-C4'-P energy: -48.433 tors. eta vs tors. theta energy: -95.038 Dist. restrs. and SS energy: 15.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -1101.799991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.799991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.809318 (E_RNA) where: Base-Base interactions energy: -804.770 where: short stacking energy: -324.747 Base-Backbone interact. energy: 0.566 local terms energy: -310.605032 where: bonds (distance) C4'-P energy: -55.556 bonds (distance) P-C4' energy: -59.079 flat angles C4'-P-C4' energy: -64.436 flat angles P-C4'-P energy: -34.163 tors. eta vs tors. theta energy: -97.371 Dist. restrs. and SS energy: 13.009 (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: 3 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -1055.343377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.343377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.516484 (E_RNA) where: Base-Base interactions energy: -784.908 where: short stacking energy: -303.726 Base-Backbone interact. energy: -0.694 local terms energy: -291.914663 where: bonds (distance) C4'-P energy: -48.053 bonds (distance) P-C4' energy: -41.409 flat angles C4'-P-C4' energy: -66.027 flat angles P-C4'-P energy: -44.657 tors. eta vs tors. theta energy: -91.768 Dist. restrs. and SS energy: 22.173 (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: 10 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -1037.677776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.677776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.073036 (E_RNA) where: Base-Base interactions energy: -760.472 where: short stacking energy: -309.358 Base-Backbone interact. energy: 3.616 local terms energy: -297.217313 where: bonds (distance) C4'-P energy: -51.895 bonds (distance) P-C4' energy: -51.154 flat angles C4'-P-C4' energy: -58.740 flat angles P-C4'-P energy: -45.312 tors. eta vs tors. theta energy: -90.116 Dist. restrs. and SS energy: 16.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -959.106599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.106599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.386278 (E_RNA) where: Base-Base interactions energy: -711.441 where: short stacking energy: -272.284 Base-Backbone interact. energy: -0.815 local terms energy: -259.130252 where: bonds (distance) C4'-P energy: -48.528 bonds (distance) P-C4' energy: -44.273 flat angles C4'-P-C4' energy: -54.012 flat angles P-C4'-P energy: -39.620 tors. eta vs tors. theta energy: -72.697 Dist. restrs. and SS energy: 12.280 (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: 2 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -944.141638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.141638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.733817 (E_RNA) where: Base-Base interactions energy: -718.532 where: short stacking energy: -287.116 Base-Backbone interact. energy: 0.507 local terms energy: -246.708911 where: bonds (distance) C4'-P energy: -47.158 bonds (distance) P-C4' energy: -40.715 flat angles C4'-P-C4' energy: -42.949 flat angles P-C4'-P energy: -33.502 tors. eta vs tors. theta energy: -82.385 Dist. restrs. and SS energy: 20.592 (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: 5 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -914.102381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.102381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.846319 (E_RNA) where: Base-Base interactions energy: -649.888 where: short stacking energy: -259.202 Base-Backbone interact. energy: -2.108 local terms energy: -278.849799 where: bonds (distance) C4'-P energy: -47.914 bonds (distance) P-C4' energy: -57.461 flat angles C4'-P-C4' energy: -50.550 flat angles P-C4'-P energy: -46.420 tors. eta vs tors. theta energy: -76.505 Dist. restrs. and SS energy: 16.744 (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: 9 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -860.494202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.494202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.939227 (E_RNA) where: Base-Base interactions energy: -638.898 where: short stacking energy: -245.519 Base-Backbone interact. energy: 7.591 local terms energy: -239.631946 where: bonds (distance) C4'-P energy: -50.160 bonds (distance) P-C4' energy: -47.407 flat angles C4'-P-C4' energy: -47.405 flat angles P-C4'-P energy: -30.269 tors. eta vs tors. theta energy: -64.391 Dist. restrs. and SS energy: 10.445 (S_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: 108 Temperature: 1.350000 Total energy: -802.655258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.655258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.729580 (E_RNA) where: Base-Base interactions energy: -593.161 where: short stacking energy: -248.434 Base-Backbone interact. energy: 6.643 local terms energy: -232.211213 where: bonds (distance) C4'-P energy: -42.377 bonds (distance) P-C4' energy: -40.613 flat angles C4'-P-C4' energy: -58.203 flat angles P-C4'-P energy: -28.906 tors. eta vs tors. theta energy: -62.113 Dist. restrs. and SS energy: 16.074 (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: 4 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -1114.991892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.991892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.434629 (E_RNA) where: Base-Base interactions energy: -826.101 where: short stacking energy: -332.211 Base-Backbone interact. energy: -0.085 local terms energy: -312.249252 where: bonds (distance) C4'-P energy: -53.300 bonds (distance) P-C4' energy: -47.998 flat angles C4'-P-C4' energy: -72.297 flat angles P-C4'-P energy: -46.992 tors. eta vs tors. theta energy: -91.662 Dist. restrs. and SS energy: 23.443 (S_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: 109 Temperature: 0.950000 Total energy: -1108.046508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.046508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.821802 (E_RNA) where: Base-Base interactions energy: -809.387 where: short stacking energy: -328.520 Base-Backbone interact. energy: 5.219 local terms energy: -322.654127 where: bonds (distance) C4'-P energy: -53.350 bonds (distance) P-C4' energy: -56.273 flat angles C4'-P-C4' energy: -67.828 flat angles P-C4'-P energy: -44.859 tors. eta vs tors. theta energy: -100.345 Dist. restrs. and SS energy: 18.775 (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: 1 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -1081.796325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.796325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.265111 (E_RNA) where: Base-Base interactions energy: -790.929 where: short stacking energy: -316.490 Base-Backbone interact. energy: 5.123 local terms energy: -314.458726 where: bonds (distance) C4'-P energy: -58.523 bonds (distance) P-C4' energy: -59.156 flat angles C4'-P-C4' energy: -59.704 flat angles P-C4'-P energy: -45.789 tors. eta vs tors. theta energy: -91.288 Dist. restrs. and SS energy: 18.469 (S_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: 109 Temperature: 1.050000 Total energy: -1066.368875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.368875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.213991 (E_RNA) where: Base-Base interactions energy: -793.925 where: short stacking energy: -314.889 Base-Backbone interact. energy: 4.297 local terms energy: -296.586603 where: bonds (distance) C4'-P energy: -39.560 bonds (distance) P-C4' energy: -63.798 flat angles C4'-P-C4' energy: -61.643 flat angles P-C4'-P energy: -46.853 tors. eta vs tors. theta energy: -84.733 Dist. restrs. and SS energy: 19.845 (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: 3 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -1047.471528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.471528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.017331 (E_RNA) where: Base-Base interactions energy: -778.055 where: short stacking energy: -303.749 Base-Backbone interact. energy: -0.875 local terms energy: -289.087292 where: bonds (distance) C4'-P energy: -48.348 bonds (distance) P-C4' energy: -46.626 flat angles C4'-P-C4' energy: -60.089 flat angles P-C4'-P energy: -42.283 tors. eta vs tors. theta energy: -91.742 Dist. restrs. and SS energy: 20.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -971.902600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.902600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.526803 (E_RNA) where: Base-Base interactions energy: -709.012 where: short stacking energy: -280.713 Base-Backbone interact. energy: 7.304 local terms energy: -294.819331 where: bonds (distance) C4'-P energy: -55.645 bonds (distance) P-C4' energy: -58.881 flat angles C4'-P-C4' energy: -58.339 flat angles P-C4'-P energy: -39.111 tors. eta vs tors. theta energy: -82.844 Dist. restrs. and SS energy: 24.624 (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: 8 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -950.742728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.742728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.442724 (E_RNA) where: Base-Base interactions energy: -697.549 where: short stacking energy: -270.217 Base-Backbone interact. energy: -1.454 local terms energy: -264.440224 where: bonds (distance) C4'-P energy: -58.730 bonds (distance) P-C4' energy: -48.713 flat angles C4'-P-C4' energy: -52.882 flat angles P-C4'-P energy: -36.412 tors. eta vs tors. theta energy: -67.704 Dist. restrs. and SS energy: 12.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -935.301049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.301049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.248927 (E_RNA) where: Base-Base interactions energy: -697.379 where: short stacking energy: -269.596 Base-Backbone interact. energy: 2.275 local terms energy: -255.144643 where: bonds (distance) C4'-P energy: -51.514 bonds (distance) P-C4' energy: -42.208 flat angles C4'-P-C4' energy: -54.456 flat angles P-C4'-P energy: -29.730 tors. eta vs tors. theta energy: -77.236 Dist. restrs. and SS energy: 14.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -865.209627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.209627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.054602 (E_RNA) where: Base-Base interactions energy: -632.608 where: short stacking energy: -239.150 Base-Backbone interact. energy: 4.693 local terms energy: -254.139193 where: bonds (distance) C4'-P energy: -46.272 bonds (distance) P-C4' energy: -55.769 flat angles C4'-P-C4' energy: -48.255 flat angles P-C4'-P energy: -35.917 tors. eta vs tors. theta energy: -67.926 Dist. restrs. and SS energy: 16.845 (S_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: 109 Temperature: 1.350000 Total energy: -812.520183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.520183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.563827 (E_RNA) where: Base-Base interactions energy: -604.576 where: short stacking energy: -240.467 Base-Backbone interact. energy: 0.305 local terms energy: -221.293233 where: bonds (distance) C4'-P energy: -42.623 bonds (distance) P-C4' energy: -40.877 flat angles C4'-P-C4' energy: -41.611 flat angles P-C4'-P energy: -28.369 tors. eta vs tors. theta energy: -67.814 Dist. restrs. and SS energy: 13.044 (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: 4 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -1112.003716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.003716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.479253 (E_RNA) where: Base-Base interactions energy: -815.257 where: short stacking energy: -332.526 Base-Backbone interact. energy: -0.990 local terms energy: -318.232709 where: bonds (distance) C4'-P energy: -55.858 bonds (distance) P-C4' energy: -54.017 flat angles C4'-P-C4' energy: -65.944 flat angles P-C4'-P energy: -45.248 tors. eta vs tors. theta energy: -97.166 Dist. restrs. and SS energy: 22.476 (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: 7 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -1110.663842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.663842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.414012 (E_RNA) where: Base-Base interactions energy: -804.938 where: short stacking energy: -333.108 Base-Backbone interact. energy: 4.964 local terms energy: -326.440334 where: bonds (distance) C4'-P energy: -58.270 bonds (distance) P-C4' energy: -59.136 flat angles C4'-P-C4' energy: -70.247 flat angles P-C4'-P energy: -45.265 tors. eta vs tors. theta energy: -93.524 Dist. restrs. and SS energy: 15.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -1076.970939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.970939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.562843 (E_RNA) where: Base-Base interactions energy: -783.539 where: short stacking energy: -309.199 Base-Backbone interact. energy: -1.507 local terms energy: -313.517272 where: bonds (distance) C4'-P energy: -56.903 bonds (distance) P-C4' energy: -59.819 flat angles C4'-P-C4' energy: -62.070 flat angles P-C4'-P energy: -46.816 tors. eta vs tors. theta energy: -87.909 Dist. restrs. and SS energy: 21.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -1079.498068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.498068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.188078 (E_RNA) where: Base-Base interactions energy: -783.520 where: short stacking energy: -310.352 Base-Backbone interact. energy: 1.399 local terms energy: -312.066780 where: bonds (distance) C4'-P energy: -53.530 bonds (distance) P-C4' energy: -57.514 flat angles C4'-P-C4' energy: -63.675 flat angles P-C4'-P energy: -47.833 tors. eta vs tors. theta energy: -89.515 Dist. restrs. and SS energy: 14.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -1012.122159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.122159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.518424 (E_RNA) where: Base-Base interactions energy: -743.828 where: short stacking energy: -296.899 Base-Backbone interact. energy: 2.179 local terms energy: -291.869391 where: bonds (distance) C4'-P energy: -45.032 bonds (distance) P-C4' energy: -61.791 flat angles C4'-P-C4' energy: -58.775 flat angles P-C4'-P energy: -40.303 tors. eta vs tors. theta energy: -85.969 Dist. restrs. and SS energy: 21.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -962.731844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.731844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.931372 (E_RNA) where: Base-Base interactions energy: -711.169 where: short stacking energy: -287.394 Base-Backbone interact. energy: 3.954 local terms energy: -272.716634 where: bonds (distance) C4'-P energy: -48.473 bonds (distance) P-C4' energy: -53.379 flat angles C4'-P-C4' energy: -57.578 flat angles P-C4'-P energy: -33.658 tors. eta vs tors. theta energy: -79.628 Dist. restrs. and SS energy: 17.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -971.853261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.853261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.074971 (E_RNA) where: Base-Base interactions energy: -712.663 where: short stacking energy: -282.687 Base-Backbone interact. energy: 3.656 local terms energy: -276.068404 where: bonds (distance) C4'-P energy: -44.722 bonds (distance) P-C4' energy: -50.214 flat angles C4'-P-C4' energy: -65.226 flat angles P-C4'-P energy: -36.908 tors. eta vs tors. theta energy: -78.999 Dist. restrs. and SS energy: 13.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -944.252473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.252473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.139706 (E_RNA) where: Base-Base interactions energy: -680.848 where: short stacking energy: -266.099 Base-Backbone interact. energy: -1.413 local terms energy: -277.878325 where: bonds (distance) C4'-P energy: -54.352 bonds (distance) P-C4' energy: -51.792 flat angles C4'-P-C4' energy: -61.980 flat angles P-C4'-P energy: -32.176 tors. eta vs tors. theta energy: -77.579 Dist. restrs. and SS energy: 15.887 (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: 9 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -888.182024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.182024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.913715 (E_RNA) where: Base-Base interactions energy: -652.370 where: short stacking energy: -251.774 Base-Backbone interact. energy: -0.932 local terms energy: -247.611357 where: bonds (distance) C4'-P energy: -47.585 bonds (distance) P-C4' energy: -50.175 flat angles C4'-P-C4' energy: -51.510 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: -72.896 Dist. restrs. and SS energy: 12.732 (S_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: 110 Temperature: 1.350000 Total energy: -776.764850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.764850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.480943 (E_RNA) where: Base-Base interactions energy: -556.257 where: short stacking energy: -216.255 Base-Backbone interact. energy: -0.871 local terms energy: -233.352976 where: bonds (distance) C4'-P energy: -38.296 bonds (distance) P-C4' energy: -42.702 flat angles C4'-P-C4' energy: -55.784 flat angles P-C4'-P energy: -37.522 tors. eta vs tors. theta energy: -59.049 Dist. restrs. and SS energy: 13.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -1119.930841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.930841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.525499 (E_RNA) where: Base-Base interactions energy: -823.265 where: short stacking energy: -328.638 Base-Backbone interact. energy: -0.775 local terms energy: -318.485766 where: bonds (distance) C4'-P energy: -56.285 bonds (distance) P-C4' energy: -61.723 flat angles C4'-P-C4' energy: -68.088 flat angles P-C4'-P energy: -42.807 tors. eta vs tors. theta energy: -89.583 Dist. restrs. and SS energy: 22.595 (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: 10 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -1103.174051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.174051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.399046 (E_RNA) where: Base-Base interactions energy: -790.558 where: short stacking energy: -329.665 Base-Backbone interact. energy: -0.052 local terms energy: -331.789537 where: bonds (distance) C4'-P energy: -58.612 bonds (distance) P-C4' energy: -64.960 flat angles C4'-P-C4' energy: -68.330 flat angles P-C4'-P energy: -42.168 tors. eta vs tors. theta energy: -97.719 Dist. restrs. and SS energy: 19.225 (S_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: 111 Temperature: 1.000000 Total energy: -1064.765138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.765138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.353564 (E_RNA) where: Base-Base interactions energy: -795.137 where: short stacking energy: -320.033 Base-Backbone interact. energy: 4.880 local terms energy: -290.096643 where: bonds (distance) C4'-P energy: -44.666 bonds (distance) P-C4' energy: -42.100 flat angles C4'-P-C4' energy: -66.277 flat angles P-C4'-P energy: -44.570 tors. eta vs tors. theta energy: -92.483 Dist. restrs. and SS energy: 15.588 (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: 111 Temperature: 1.050000 Total energy: -1052.186084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.186084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.545154 (E_RNA) where: Base-Base interactions energy: -781.342 where: short stacking energy: -306.218 Base-Backbone interact. energy: 2.554 local terms energy: -289.757634 where: bonds (distance) C4'-P energy: -50.122 bonds (distance) P-C4' energy: -49.945 flat angles C4'-P-C4' energy: -61.293 flat angles P-C4'-P energy: -40.720 tors. eta vs tors. theta energy: -87.677 Dist. restrs. and SS energy: 16.359 (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: 111 Temperature: 1.100000 Total energy: -1020.172540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.172540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.401435 (E_RNA) where: Base-Base interactions energy: -758.039 where: short stacking energy: -291.326 Base-Backbone interact. energy: -0.458 local terms energy: -284.904552 where: bonds (distance) C4'-P energy: -51.764 bonds (distance) P-C4' energy: -38.940 flat angles C4'-P-C4' energy: -60.423 flat angles P-C4'-P energy: -52.013 tors. eta vs tors. theta energy: -81.765 Dist. restrs. and SS energy: 23.229 (S_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: 111 Temperature: 1.150000 Total energy: -972.046374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.046374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.588135 (E_RNA) where: Base-Base interactions energy: -727.663 where: short stacking energy: -295.124 Base-Backbone interact. energy: 0.576 local terms energy: -261.501140 where: bonds (distance) C4'-P energy: -39.726 bonds (distance) P-C4' energy: -55.135 flat angles C4'-P-C4' energy: -56.517 flat angles P-C4'-P energy: -28.727 tors. eta vs tors. theta energy: -81.395 Dist. restrs. and SS energy: 16.542 (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: 2 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -951.450391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.450391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.835920 (E_RNA) where: Base-Base interactions energy: -717.872 where: short stacking energy: -288.543 Base-Backbone interact. energy: -0.729 local terms energy: -256.234812 where: bonds (distance) C4'-P energy: -35.004 bonds (distance) P-C4' energy: -41.696 flat angles C4'-P-C4' energy: -57.968 flat angles P-C4'-P energy: -41.818 tors. eta vs tors. theta energy: -79.749 Dist. restrs. and SS energy: 23.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -939.007654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.007654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.926458 (E_RNA) where: Base-Base interactions energy: -696.775 where: short stacking energy: -270.791 Base-Backbone interact. energy: -0.262 local terms energy: -254.889347 where: bonds (distance) C4'-P energy: -41.165 bonds (distance) P-C4' energy: -44.543 flat angles C4'-P-C4' energy: -57.077 flat angles P-C4'-P energy: -33.254 tors. eta vs tors. theta energy: -78.851 Dist. restrs. and SS energy: 12.919 (S_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: 111 Temperature: 1.300000 Total energy: -879.672184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.672184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.552021 (E_RNA) where: Base-Base interactions energy: -644.815 where: short stacking energy: -256.295 Base-Backbone interact. energy: -1.904 local terms energy: -244.833217 where: bonds (distance) C4'-P energy: -46.624 bonds (distance) P-C4' energy: -44.662 flat angles C4'-P-C4' energy: -48.795 flat angles P-C4'-P energy: -32.763 tors. eta vs tors. theta energy: -71.990 Dist. restrs. and SS energy: 11.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -740.112703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.112703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.787309 (E_RNA) where: Base-Base interactions energy: -514.984 where: short stacking energy: -204.170 Base-Backbone interact. energy: -2.396 local terms energy: -236.407293 where: bonds (distance) C4'-P energy: -45.952 bonds (distance) P-C4' energy: -48.180 flat angles C4'-P-C4' energy: -59.169 flat angles P-C4'-P energy: -29.932 tors. eta vs tors. theta energy: -53.175 Dist. restrs. and SS energy: 13.675 (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: 4 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -1119.104398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.104398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.323354 (E_RNA) where: Base-Base interactions energy: -826.571 where: short stacking energy: -331.179 Base-Backbone interact. energy: -0.617 local terms energy: -313.135325 where: bonds (distance) C4'-P energy: -50.323 bonds (distance) P-C4' energy: -54.928 flat angles C4'-P-C4' energy: -64.759 flat angles P-C4'-P energy: -50.598 tors. eta vs tors. theta energy: -92.527 Dist. restrs. and SS energy: 21.219 (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: 10 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -1101.236330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.236330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.887162 (E_RNA) where: Base-Base interactions energy: -808.283 where: short stacking energy: -315.647 Base-Backbone interact. energy: 6.714 local terms energy: -321.317984 where: bonds (distance) C4'-P energy: -55.388 bonds (distance) P-C4' energy: -59.044 flat angles C4'-P-C4' energy: -66.022 flat angles P-C4'-P energy: -51.204 tors. eta vs tors. theta energy: -89.660 Dist. restrs. and SS energy: 21.651 (S_DIST_RNA) chem. 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: -1074.263171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.263171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.476647 (E_RNA) where: Base-Base interactions energy: -789.931 where: short stacking energy: -313.248 Base-Backbone interact. energy: 10.252 local terms energy: -310.797681 where: bonds (distance) C4'-P energy: -58.373 bonds (distance) P-C4' energy: -49.546 flat angles C4'-P-C4' energy: -64.743 flat angles P-C4'-P energy: -46.134 tors. eta vs tors. theta energy: -92.001 Dist. restrs. and SS energy: 16.213 (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: 7 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -1069.152091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.152091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.826867 (E_RNA) where: Base-Base interactions energy: -785.551 where: short stacking energy: -318.156 Base-Backbone interact. energy: -0.769 local terms energy: -298.506765 where: bonds (distance) C4'-P energy: -44.689 bonds (distance) P-C4' energy: -51.438 flat angles C4'-P-C4' energy: -70.784 flat angles P-C4'-P energy: -40.341 tors. eta vs tors. theta energy: -91.256 Dist. restrs. and SS energy: 15.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -1035.165422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.165422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.493484 (E_RNA) where: Base-Base interactions energy: -754.897 where: short stacking energy: -305.868 Base-Backbone interact. energy: -1.440 local terms energy: -300.156782 where: bonds (distance) C4'-P energy: -55.482 bonds (distance) P-C4' energy: -44.546 flat angles C4'-P-C4' energy: -65.861 flat angles P-C4'-P energy: -40.495 tors. eta vs tors. theta energy: -93.773 Dist. restrs. and SS energy: 21.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -999.267608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.267608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.653002 (E_RNA) where: Base-Base interactions energy: -736.720 where: short stacking energy: -282.746 Base-Backbone interact. energy: -0.784 local terms energy: -277.148718 where: bonds (distance) C4'-P energy: -44.860 bonds (distance) P-C4' energy: -44.222 flat angles C4'-P-C4' energy: -57.879 flat angles P-C4'-P energy: -44.901 tors. eta vs tors. theta energy: -85.285 Dist. restrs. and SS energy: 15.385 (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: 2 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -944.802039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.802039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.323691 (E_RNA) where: Base-Base interactions energy: -696.752 where: short stacking energy: -280.408 Base-Backbone interact. energy: -0.664 local terms energy: -268.907381 where: bonds (distance) C4'-P energy: -45.755 bonds (distance) P-C4' energy: -50.131 flat angles C4'-P-C4' energy: -57.931 flat angles P-C4'-P energy: -34.455 tors. eta vs tors. theta energy: -80.636 Dist. restrs. and SS energy: 21.522 (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: 5 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -911.939576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.939576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.553996 (E_RNA) where: Base-Base interactions energy: -660.019 where: short stacking energy: -256.989 Base-Backbone interact. energy: 0.680 local terms energy: -271.215648 where: bonds (distance) C4'-P energy: -48.294 bonds (distance) P-C4' energy: -54.350 flat angles C4'-P-C4' energy: -57.147 flat angles P-C4'-P energy: -34.282 tors. eta vs tors. theta energy: -77.143 Dist. restrs. and SS energy: 18.614 (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: 112 Temperature: 1.300000 Total energy: -854.620590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.620590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.026602 (E_RNA) where: Base-Base interactions energy: -608.073 where: short stacking energy: -234.583 Base-Backbone interact. energy: -0.788 local terms energy: -257.166332 where: bonds (distance) C4'-P energy: -46.263 bonds (distance) P-C4' energy: -49.761 flat angles C4'-P-C4' energy: -51.653 flat angles P-C4'-P energy: -37.100 tors. eta vs tors. theta energy: -72.389 Dist. restrs. and SS energy: 11.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -735.620062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.620062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.068062 (E_RNA) where: Base-Base interactions energy: -547.305 where: short stacking energy: -212.141 Base-Backbone interact. energy: -2.164 local terms energy: -202.599796 where: bonds (distance) C4'-P energy: -41.199 bonds (distance) P-C4' energy: -38.901 flat angles C4'-P-C4' energy: -45.254 flat angles P-C4'-P energy: -27.558 tors. eta vs tors. theta energy: -49.688 Dist. restrs. and SS energy: 16.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -1118.807508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.807508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.350639 (E_RNA) where: Base-Base interactions energy: -813.525 where: short stacking energy: -326.223 Base-Backbone interact. energy: -1.458 local terms energy: -324.367348 where: bonds (distance) C4'-P energy: -58.535 bonds (distance) P-C4' energy: -66.075 flat angles C4'-P-C4' energy: -68.739 flat angles P-C4'-P energy: -40.430 tors. eta vs tors. theta energy: -90.589 Dist. restrs. and SS energy: 20.543 (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: 1 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -1116.971692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.971692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.803761 (E_RNA) where: Base-Base interactions energy: -817.043 where: short stacking energy: -323.663 Base-Backbone interact. energy: 4.539 local terms energy: -319.300559 where: bonds (distance) C4'-P energy: -62.072 bonds (distance) P-C4' energy: -52.479 flat angles C4'-P-C4' energy: -68.466 flat angles P-C4'-P energy: -41.229 tors. eta vs tors. theta energy: -95.054 Dist. restrs. and SS energy: 14.832 (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: 10 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -1072.562378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.562378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.311894 (E_RNA) where: Base-Base interactions energy: -795.432 where: short stacking energy: -319.537 Base-Backbone interact. energy: -1.395 local terms energy: -298.484733 where: bonds (distance) C4'-P energy: -53.039 bonds (distance) P-C4' energy: -44.523 flat angles C4'-P-C4' energy: -63.634 flat angles P-C4'-P energy: -48.320 tors. eta vs tors. theta energy: -88.969 Dist. restrs. and SS energy: 22.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -1077.958146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.958146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.171564 (E_RNA) where: Base-Base interactions energy: -785.431 where: short stacking energy: -327.445 Base-Backbone interact. energy: -0.881 local terms energy: -313.859651 where: bonds (distance) C4'-P energy: -52.513 bonds (distance) P-C4' energy: -63.207 flat angles C4'-P-C4' energy: -60.694 flat angles P-C4'-P energy: -38.672 tors. eta vs tors. theta energy: -98.774 Dist. restrs. and SS energy: 22.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -1042.299495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.299495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.076620 (E_RNA) where: Base-Base interactions energy: -768.232 where: short stacking energy: -309.227 Base-Backbone interact. energy: 1.106 local terms energy: -292.951230 where: bonds (distance) C4'-P energy: -50.280 bonds (distance) P-C4' energy: -50.340 flat angles C4'-P-C4' energy: -60.490 flat angles P-C4'-P energy: -40.910 tors. eta vs tors. theta energy: -90.931 Dist. restrs. and SS energy: 17.777 (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: 2 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -977.077627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.077627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.675826 (E_RNA) where: Base-Base interactions energy: -715.587 where: short stacking energy: -286.145 Base-Backbone interact. energy: 5.089 local terms energy: -286.177589 where: bonds (distance) C4'-P energy: -54.179 bonds (distance) P-C4' energy: -55.949 flat angles C4'-P-C4' energy: -60.174 flat angles P-C4'-P energy: -33.724 tors. eta vs tors. theta energy: -82.153 Dist. restrs. and SS energy: 19.598 (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: 113 Temperature: 1.200000 Total energy: -956.208890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.208890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.516004 (E_RNA) where: Base-Base interactions energy: -709.395 where: short stacking energy: -271.115 Base-Backbone interact. energy: 3.224 local terms energy: -265.344543 where: bonds (distance) C4'-P energy: -48.650 bonds (distance) P-C4' energy: -55.391 flat angles C4'-P-C4' energy: -53.208 flat angles P-C4'-P energy: -37.412 tors. eta vs tors. theta energy: -70.684 Dist. restrs. and SS energy: 15.307 (S_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: 113 Temperature: 1.250000 Total energy: -885.629796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.629796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.925472 (E_RNA) where: Base-Base interactions energy: -643.321 where: short stacking energy: -255.934 Base-Backbone interact. energy: -0.665 local terms energy: -255.939585 where: bonds (distance) C4'-P energy: -50.595 bonds (distance) P-C4' energy: -45.244 flat angles C4'-P-C4' energy: -46.556 flat angles P-C4'-P energy: -36.309 tors. eta vs tors. theta energy: -77.236 Dist. restrs. and SS energy: 14.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -898.292931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.292931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.818119 (E_RNA) where: Base-Base interactions energy: -664.900 where: short stacking energy: -249.928 Base-Backbone interact. energy: 7.424 local terms energy: -259.342597 where: bonds (distance) C4'-P energy: -40.610 bonds (distance) P-C4' energy: -51.504 flat angles C4'-P-C4' energy: -60.376 flat angles P-C4'-P energy: -36.320 tors. eta vs tors. theta energy: -70.532 Dist. restrs. and SS energy: 18.525 (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: 6 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -714.446111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.446111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.608948 (E_RNA) where: Base-Base interactions energy: -522.138 where: short stacking energy: -201.482 Base-Backbone interact. energy: -1.098 local terms energy: -205.373366 where: bonds (distance) C4'-P energy: -47.841 bonds (distance) P-C4' energy: -38.495 flat angles C4'-P-C4' energy: -40.913 flat angles P-C4'-P energy: -29.888 tors. eta vs tors. theta energy: -48.237 Dist. restrs. and SS energy: 14.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -1111.419775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.419775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.187713 (E_RNA) where: Base-Base interactions energy: -805.860 where: short stacking energy: -328.106 Base-Backbone interact. energy: -0.862 local terms energy: -327.465079 where: bonds (distance) C4'-P energy: -59.765 bonds (distance) P-C4' energy: -51.905 flat angles C4'-P-C4' energy: -69.450 flat angles P-C4'-P energy: -47.636 tors. eta vs tors. theta energy: -98.709 Dist. restrs. and SS energy: 22.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -1094.919539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.919539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.073348 (E_RNA) where: Base-Base interactions energy: -797.566 where: short stacking energy: -320.783 Base-Backbone interact. energy: 4.249 local terms energy: -314.756830 where: bonds (distance) C4'-P energy: -54.145 bonds (distance) P-C4' energy: -54.844 flat angles C4'-P-C4' energy: -69.333 flat angles P-C4'-P energy: -41.861 tors. eta vs tors. theta energy: -94.574 Dist. restrs. and SS energy: 13.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -1082.631341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.631341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.627643 (E_RNA) where: Base-Base interactions energy: -797.686 where: short stacking energy: -332.139 Base-Backbone interact. energy: 2.146 local terms energy: -309.088087 where: bonds (distance) C4'-P energy: -38.834 bonds (distance) P-C4' energy: -57.713 flat angles C4'-P-C4' energy: -67.627 flat angles P-C4'-P energy: -48.111 tors. eta vs tors. theta energy: -96.803 Dist. restrs. and SS energy: 21.996 (S_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: 114 Temperature: 1.050000 Total energy: -1070.132097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.132097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.336666 (E_RNA) where: Base-Base interactions energy: -789.065 where: short stacking energy: -319.315 Base-Backbone interact. energy: -1.031 local terms energy: -304.240305 where: bonds (distance) C4'-P energy: -62.480 bonds (distance) P-C4' energy: -57.932 flat angles C4'-P-C4' energy: -63.490 flat angles P-C4'-P energy: -28.293 tors. eta vs tors. theta energy: -92.045 Dist. restrs. and SS energy: 24.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -1041.087745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.087745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.044664 (E_RNA) where: Base-Base interactions energy: -762.620 where: short stacking energy: -304.723 Base-Backbone interact. energy: 0.865 local terms energy: -298.289645 where: bonds (distance) C4'-P energy: -52.842 bonds (distance) P-C4' energy: -50.388 flat angles C4'-P-C4' energy: -65.596 flat angles P-C4'-P energy: -42.475 tors. eta vs tors. theta energy: -86.989 Dist. restrs. and SS energy: 18.957 (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: 2 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -966.396538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.396538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.533615 (E_RNA) where: Base-Base interactions energy: -709.323 where: short stacking energy: -294.679 Base-Backbone interact. energy: 3.652 local terms energy: -280.862149 where: bonds (distance) C4'-P energy: -52.267 bonds (distance) P-C4' energy: -48.264 flat angles C4'-P-C4' energy: -55.369 flat angles P-C4'-P energy: -43.585 tors. eta vs tors. theta energy: -81.378 Dist. restrs. and SS energy: 20.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -961.543172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.543172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.424692 (E_RNA) where: Base-Base interactions energy: -715.702 where: short stacking energy: -277.570 Base-Backbone interact. energy: -1.012 local terms energy: -262.709925 where: bonds (distance) C4'-P energy: -44.680 bonds (distance) P-C4' energy: -51.051 flat angles C4'-P-C4' energy: -59.519 flat angles P-C4'-P energy: -33.346 tors. eta vs tors. theta energy: -74.114 Dist. restrs. and SS energy: 17.882 (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: 9 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -942.703634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.703634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.942729 (E_RNA) where: Base-Base interactions energy: -700.593 where: short stacking energy: -276.324 Base-Backbone interact. energy: -0.041 local terms energy: -256.308274 where: bonds (distance) C4'-P energy: -45.555 bonds (distance) P-C4' energy: -50.855 flat angles C4'-P-C4' energy: -45.194 flat angles P-C4'-P energy: -39.177 tors. eta vs tors. theta energy: -75.526 Dist. restrs. and SS energy: 14.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -896.702608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.702608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.478025 (E_RNA) where: Base-Base interactions energy: -671.290 where: short stacking energy: -266.382 Base-Backbone interact. energy: 1.056 local terms energy: -245.243316 where: bonds (distance) C4'-P energy: -46.174 bonds (distance) P-C4' energy: -47.442 flat angles C4'-P-C4' energy: -51.452 flat angles P-C4'-P energy: -29.752 tors. eta vs tors. theta energy: -70.424 Dist. restrs. and SS energy: 18.775 (S_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: 114 Temperature: 1.350000 Total energy: -748.927583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.927583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.553756 (E_RNA) where: Base-Base interactions energy: -553.189 where: short stacking energy: -219.703 Base-Backbone interact. energy: 1.245 local terms energy: -218.609721 where: bonds (distance) C4'-P energy: -45.323 bonds (distance) P-C4' energy: -50.946 flat angles C4'-P-C4' energy: -42.707 flat angles P-C4'-P energy: -22.761 tors. eta vs tors. theta energy: -56.873 Dist. restrs. and SS energy: 21.626 (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: 4 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -1118.460916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.460916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.834599 (E_RNA) where: Base-Base interactions energy: -814.082 where: short stacking energy: -329.190 Base-Backbone interact. energy: -0.696 local terms energy: -325.056956 where: bonds (distance) C4'-P energy: -66.963 bonds (distance) P-C4' energy: -50.527 flat angles C4'-P-C4' energy: -66.366 flat angles P-C4'-P energy: -46.732 tors. eta vs tors. theta energy: -94.468 Dist. restrs. and SS energy: 21.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -1090.618604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.618604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.205248 (E_RNA) where: Base-Base interactions energy: -804.881 where: short stacking energy: -331.497 Base-Backbone interact. energy: -0.594 local terms energy: -307.730254 where: bonds (distance) C4'-P energy: -49.112 bonds (distance) P-C4' energy: -57.398 flat angles C4'-P-C4' energy: -69.726 flat angles P-C4'-P energy: -37.983 tors. eta vs tors. theta energy: -93.510 Dist. restrs. and SS energy: 22.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -1080.807696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.807696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.057215 (E_RNA) where: Base-Base interactions energy: -784.722 where: short stacking energy: -314.498 Base-Backbone interact. energy: 1.064 local terms energy: -314.399597 where: bonds (distance) C4'-P energy: -46.919 bonds (distance) P-C4' energy: -57.948 flat angles C4'-P-C4' energy: -66.898 flat angles P-C4'-P energy: -45.781 tors. eta vs tors. theta energy: -96.854 Dist. restrs. and SS energy: 17.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -1076.895086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.895086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.391653 (E_RNA) where: Base-Base interactions energy: -782.792 where: short stacking energy: -308.363 Base-Backbone interact. energy: -0.644 local terms energy: -308.955892 where: bonds (distance) C4'-P energy: -63.983 bonds (distance) P-C4' energy: -50.415 flat angles C4'-P-C4' energy: -62.553 flat angles P-C4'-P energy: -41.645 tors. eta vs tors. theta energy: -90.361 Dist. restrs. and SS energy: 15.497 (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: 10 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -1072.132755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.132755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.583458 (E_RNA) where: Base-Base interactions energy: -779.901 where: short stacking energy: -320.216 Base-Backbone interact. energy: 10.124 local terms energy: -319.805632 where: bonds (distance) C4'-P energy: -63.799 bonds (distance) P-C4' energy: -52.508 flat angles C4'-P-C4' energy: -65.681 flat angles P-C4'-P energy: -44.413 tors. eta vs tors. theta energy: -93.404 Dist. restrs. and SS energy: 17.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -1009.928128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.928128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.107136 (E_RNA) where: Base-Base interactions energy: -740.241 where: short stacking energy: -291.825 Base-Backbone interact. energy: 3.417 local terms energy: -288.283721 where: bonds (distance) C4'-P energy: -58.284 bonds (distance) P-C4' energy: -51.483 flat angles C4'-P-C4' energy: -51.888 flat angles P-C4'-P energy: -44.532 tors. eta vs tors. theta energy: -82.097 Dist. restrs. and SS energy: 15.179 (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: 2 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -969.365680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.365680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.840819 (E_RNA) where: Base-Base interactions energy: -700.743 where: short stacking energy: -287.788 Base-Backbone interact. energy: 6.899 local terms energy: -291.997257 where: bonds (distance) C4'-P energy: -54.453 bonds (distance) P-C4' energy: -48.340 flat angles C4'-P-C4' energy: -65.367 flat angles P-C4'-P energy: -37.548 tors. eta vs tors. theta energy: -86.290 Dist. restrs. and SS energy: 16.475 (S_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: 115 Temperature: 1.250000 Total energy: -937.274060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.274060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.065100 (E_RNA) where: Base-Base interactions energy: -692.649 where: short stacking energy: -276.431 Base-Backbone interact. energy: 1.353 local terms energy: -260.769225 where: bonds (distance) C4'-P energy: -49.725 bonds (distance) P-C4' energy: -47.294 flat angles C4'-P-C4' energy: -54.321 flat angles P-C4'-P energy: -33.838 tors. eta vs tors. theta energy: -75.591 Dist. restrs. and SS energy: 14.791 (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: 5 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -886.263876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.263876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.714700 (E_RNA) where: Base-Base interactions energy: -654.939 where: short stacking energy: -245.473 Base-Backbone interact. energy: 5.798 local terms energy: -253.573323 where: bonds (distance) C4'-P energy: -41.095 bonds (distance) P-C4' energy: -51.027 flat angles C4'-P-C4' energy: -57.196 flat angles P-C4'-P energy: -34.723 tors. eta vs tors. theta energy: -69.533 Dist. restrs. and SS energy: 16.451 (S_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: 115 Temperature: 1.350000 Total energy: -757.465643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.465643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.889002 (E_RNA) where: Base-Base interactions energy: -552.836 where: short stacking energy: -234.820 Base-Backbone interact. energy: 1.714 local terms energy: -221.767372 where: bonds (distance) C4'-P energy: -48.768 bonds (distance) P-C4' energy: -35.855 flat angles C4'-P-C4' energy: -44.518 flat angles P-C4'-P energy: -32.792 tors. eta vs tors. theta energy: -59.835 Dist. restrs. and SS energy: 15.423 (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: 3 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -1112.400313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.400313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.645786 (E_RNA) where: Base-Base interactions energy: -819.376 where: short stacking energy: -332.440 Base-Backbone interact. energy: -2.378 local terms energy: -313.891985 where: bonds (distance) C4'-P energy: -51.312 bonds (distance) P-C4' energy: -56.019 flat angles C4'-P-C4' energy: -69.434 flat angles P-C4'-P energy: -46.292 tors. eta vs tors. theta energy: -90.835 Dist. restrs. and SS energy: 23.245 (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: 4 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -1100.266690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.266690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.744198 (E_RNA) where: Base-Base interactions energy: -797.712 where: short stacking energy: -318.064 Base-Backbone interact. energy: 0.161 local terms energy: -326.193160 where: bonds (distance) C4'-P energy: -44.749 bonds (distance) P-C4' energy: -68.612 flat angles C4'-P-C4' energy: -68.739 flat angles P-C4'-P energy: -46.214 tors. eta vs tors. theta energy: -97.879 Dist. restrs. and SS energy: 23.478 (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: 1 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -1082.362604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.362604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.141214 (E_RNA) where: Base-Base interactions energy: -782.012 where: short stacking energy: -314.227 Base-Backbone interact. energy: -0.575 local terms energy: -315.553882 where: bonds (distance) C4'-P energy: -61.180 bonds (distance) P-C4' energy: -50.267 flat angles C4'-P-C4' energy: -72.001 flat angles P-C4'-P energy: -39.705 tors. eta vs tors. theta energy: -92.401 Dist. restrs. and SS energy: 15.779 (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: 116 Temperature: 1.050000 Total energy: -1068.939202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.939202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.053128 (E_RNA) where: Base-Base interactions energy: -775.188 where: short stacking energy: -314.062 Base-Backbone interact. energy: -0.944 local terms energy: -308.920442 where: bonds (distance) C4'-P energy: -54.085 bonds (distance) P-C4' energy: -54.817 flat angles C4'-P-C4' energy: -65.281 flat angles P-C4'-P energy: -42.046 tors. eta vs tors. theta energy: -92.692 Dist. restrs. and SS energy: 16.114 (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: 10 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -1053.429876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.429876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.000549 (E_RNA) where: Base-Base interactions energy: -778.169 where: short stacking energy: -310.609 Base-Backbone interact. energy: 6.284 local terms energy: -302.115525 where: bonds (distance) C4'-P energy: -58.984 bonds (distance) P-C4' energy: -43.685 flat angles C4'-P-C4' energy: -69.359 flat angles P-C4'-P energy: -38.477 tors. eta vs tors. theta energy: -91.611 Dist. restrs. and SS energy: 20.571 (S_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: 116 Temperature: 1.150000 Total energy: -1008.481445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.481445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.676532 (E_RNA) where: Base-Base interactions energy: -735.350 where: short stacking energy: -302.240 Base-Backbone interact. energy: -0.842 local terms energy: -283.484304 where: bonds (distance) C4'-P energy: -54.816 bonds (distance) P-C4' energy: -42.874 flat angles C4'-P-C4' energy: -62.077 flat angles P-C4'-P energy: -40.858 tors. eta vs tors. theta energy: -82.859 Dist. restrs. and SS energy: 11.195 (S_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: 116 Temperature: 1.200000 Total energy: -965.673179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.673179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.786348 (E_RNA) where: Base-Base interactions energy: -702.552 where: short stacking energy: -271.998 Base-Backbone interact. energy: 4.574 local terms energy: -284.808340 where: bonds (distance) C4'-P energy: -52.718 bonds (distance) P-C4' energy: -58.856 flat angles C4'-P-C4' energy: -60.469 flat angles P-C4'-P energy: -38.712 tors. eta vs tors. theta energy: -74.053 Dist. restrs. and SS energy: 17.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -915.101994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.101994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.146860 (E_RNA) where: Base-Base interactions energy: -672.614 where: short stacking energy: -264.477 Base-Backbone interact. energy: 1.437 local terms energy: -262.970225 where: bonds (distance) C4'-P energy: -45.851 bonds (distance) P-C4' energy: -54.599 flat angles C4'-P-C4' energy: -61.616 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -76.166 Dist. restrs. and SS energy: 19.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -888.871563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.871563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.680246 (E_RNA) where: Base-Base interactions energy: -679.212 where: short stacking energy: -252.341 Base-Backbone interact. energy: 6.828 local terms energy: -231.296103 where: bonds (distance) C4'-P energy: -30.913 bonds (distance) P-C4' energy: -45.359 flat angles C4'-P-C4' energy: -46.599 flat angles P-C4'-P energy: -37.852 tors. eta vs tors. theta energy: -70.573 Dist. restrs. and SS energy: 14.809 (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: 6 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -759.937829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.937829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.768248 (E_RNA) where: Base-Base interactions energy: -533.857 where: short stacking energy: -206.282 Base-Backbone interact. energy: 0.416 local terms energy: -246.327518 where: bonds (distance) C4'-P energy: -46.832 bonds (distance) P-C4' energy: -49.014 flat angles C4'-P-C4' energy: -53.093 flat angles P-C4'-P energy: -35.981 tors. eta vs tors. theta energy: -61.408 Dist. restrs. and SS energy: 19.830 (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: 3 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -1119.153387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.153387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.442799 (E_RNA) where: Base-Base interactions energy: -814.226 where: short stacking energy: -324.970 Base-Backbone interact. energy: 1.462 local terms energy: -329.678916 where: bonds (distance) C4'-P energy: -55.751 bonds (distance) P-C4' energy: -71.562 flat angles C4'-P-C4' energy: -65.165 flat angles P-C4'-P energy: -47.153 tors. eta vs tors. theta energy: -90.048 Dist. restrs. and SS energy: 23.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -1092.206249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.206249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.950872 (E_RNA) where: Base-Base interactions energy: -793.639 where: short stacking energy: -313.163 Base-Backbone interact. energy: 5.578 local terms energy: -320.890583 where: bonds (distance) C4'-P energy: -60.994 bonds (distance) P-C4' energy: -53.938 flat angles C4'-P-C4' energy: -68.074 flat angles P-C4'-P energy: -42.265 tors. eta vs tors. theta energy: -95.619 Dist. restrs. and SS energy: 16.745 (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: 4 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -1073.987475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.987475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.038729 (E_RNA) where: Base-Base interactions energy: -789.851 where: short stacking energy: -324.207 Base-Backbone interact. energy: -1.160 local terms energy: -304.027561 where: bonds (distance) C4'-P energy: -46.607 bonds (distance) P-C4' energy: -57.585 flat angles C4'-P-C4' energy: -67.387 flat angles P-C4'-P energy: -42.458 tors. eta vs tors. theta energy: -89.992 Dist. restrs. and SS energy: 21.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -1060.503646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.503646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.290118 (E_RNA) where: Base-Base interactions energy: -774.943 where: short stacking energy: -312.222 Base-Backbone interact. energy: 1.894 local terms energy: -304.240627 where: bonds (distance) C4'-P energy: -53.872 bonds (distance) P-C4' energy: -52.728 flat angles C4'-P-C4' energy: -62.043 flat angles P-C4'-P energy: -45.298 tors. eta vs tors. theta energy: -90.299 Dist. restrs. and SS energy: 16.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -1030.507104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.507104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.462807 (E_RNA) where: Base-Base interactions energy: -756.224 where: short stacking energy: -325.710 Base-Backbone interact. energy: 5.275 local terms energy: -302.513302 where: bonds (distance) C4'-P energy: -54.310 bonds (distance) P-C4' energy: -56.820 flat angles C4'-P-C4' energy: -62.729 flat angles P-C4'-P energy: -35.554 tors. eta vs tors. theta energy: -93.100 Dist. restrs. and SS energy: 22.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -1009.002952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.002952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.169531 (E_RNA) where: Base-Base interactions energy: -740.647 where: short stacking energy: -304.719 Base-Backbone interact. energy: 2.269 local terms energy: -287.790936 where: bonds (distance) C4'-P energy: -53.152 bonds (distance) P-C4' energy: -44.313 flat angles C4'-P-C4' energy: -63.604 flat angles P-C4'-P energy: -42.073 tors. eta vs tors. theta energy: -84.649 Dist. restrs. and SS energy: 17.167 (S_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: 117 Temperature: 1.200000 Total energy: -947.129123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.129123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.024072 (E_RNA) where: Base-Base interactions energy: -685.617 where: short stacking energy: -247.140 Base-Backbone interact. energy: 0.849 local terms energy: -279.256043 where: bonds (distance) C4'-P energy: -54.717 bonds (distance) P-C4' energy: -60.677 flat angles C4'-P-C4' energy: -54.870 flat angles P-C4'-P energy: -42.230 tors. eta vs tors. theta energy: -66.762 Dist. restrs. and SS energy: 16.895 (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: 2 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -942.092835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.092835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.345110 (E_RNA) where: Base-Base interactions energy: -692.220 where: short stacking energy: -284.238 Base-Backbone interact. energy: 9.351 local terms energy: -278.475556 where: bonds (distance) C4'-P energy: -48.614 bonds (distance) P-C4' energy: -58.258 flat angles C4'-P-C4' energy: -53.797 flat angles P-C4'-P energy: -39.936 tors. eta vs tors. theta energy: -77.871 Dist. restrs. and SS energy: 19.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -878.744849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.744849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.030541 (E_RNA) where: Base-Base interactions energy: -661.815 where: short stacking energy: -251.793 Base-Backbone interact. energy: 5.600 local terms energy: -236.816083 where: bonds (distance) C4'-P energy: -47.275 bonds (distance) P-C4' energy: -50.759 flat angles C4'-P-C4' energy: -53.231 flat angles P-C4'-P energy: -30.554 tors. eta vs tors. theta energy: -54.996 Dist. restrs. and SS energy: 14.286 (S_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: 117 Temperature: 1.350000 Total energy: -727.390417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.390417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.346457 (E_RNA) where: Base-Base interactions energy: -535.151 where: short stacking energy: -210.338 Base-Backbone interact. energy: -1.794 local terms energy: -211.400762 where: bonds (distance) C4'-P energy: -45.025 bonds (distance) P-C4' energy: -37.884 flat angles C4'-P-C4' energy: -49.310 flat angles P-C4'-P energy: -28.982 tors. eta vs tors. theta energy: -50.199 Dist. restrs. and SS energy: 20.956 (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: 1 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -1112.930703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.930703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.190101 (E_RNA) where: Base-Base interactions energy: -798.637 where: short stacking energy: -329.002 Base-Backbone interact. energy: 5.876 local terms energy: -336.429476 where: bonds (distance) C4'-P energy: -62.501 bonds (distance) P-C4' energy: -63.295 flat angles C4'-P-C4' energy: -65.218 flat angles P-C4'-P energy: -49.612 tors. eta vs tors. theta energy: -95.804 Dist. restrs. and SS energy: 16.259 (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: 3 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -1103.512942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.512942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.401255 (E_RNA) where: Base-Base interactions energy: -808.356 where: short stacking energy: -323.347 Base-Backbone interact. energy: -1.625 local terms energy: -317.420318 where: bonds (distance) C4'-P energy: -56.346 bonds (distance) P-C4' energy: -57.820 flat angles C4'-P-C4' energy: -69.416 flat angles P-C4'-P energy: -48.654 tors. eta vs tors. theta energy: -85.185 Dist. restrs. and SS energy: 23.888 (S_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: 118 Temperature: 1.000000 Total energy: -1085.334132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.334132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.685895 (E_RNA) where: Base-Base interactions energy: -804.513 where: short stacking energy: -325.278 Base-Backbone interact. energy: 2.040 local terms energy: -297.213290 where: bonds (distance) C4'-P energy: -50.443 bonds (distance) P-C4' energy: -56.888 flat angles C4'-P-C4' energy: -66.161 flat angles P-C4'-P energy: -31.690 tors. eta vs tors. theta energy: -92.031 Dist. restrs. and SS energy: 14.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -1085.160567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.160567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.902493 (E_RNA) where: Base-Base interactions energy: -781.199 where: short stacking energy: -305.763 Base-Backbone interact. energy: -0.337 local terms energy: -325.366747 where: bonds (distance) C4'-P energy: -60.574 bonds (distance) P-C4' energy: -54.061 flat angles C4'-P-C4' energy: -66.394 flat angles P-C4'-P energy: -51.615 tors. eta vs tors. theta energy: -92.723 Dist. restrs. and SS energy: 21.742 (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: 8 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -1019.397051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.397051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.699801 (E_RNA) where: Base-Base interactions energy: -753.065 where: short stacking energy: -296.780 Base-Backbone interact. energy: 3.589 local terms energy: -284.223236 where: bonds (distance) C4'-P energy: -48.593 bonds (distance) P-C4' energy: -51.924 flat angles C4'-P-C4' energy: -55.548 flat angles P-C4'-P energy: -42.010 tors. eta vs tors. theta energy: -86.148 Dist. restrs. and SS energy: 14.303 (S_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: 118 Temperature: 1.150000 Total energy: -1017.295852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.295852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.827330 (E_RNA) where: Base-Base interactions energy: -760.467 where: short stacking energy: -295.078 Base-Backbone interact. energy: 5.409 local terms energy: -283.768709 where: bonds (distance) C4'-P energy: -54.724 bonds (distance) P-C4' energy: -39.620 flat angles C4'-P-C4' energy: -59.049 flat angles P-C4'-P energy: -41.399 tors. eta vs tors. theta energy: -88.977 Dist. restrs. and SS energy: 21.531 (S_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: 118 Temperature: 1.200000 Total energy: -964.059208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.059208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.771591 (E_RNA) where: Base-Base interactions energy: -725.890 where: short stacking energy: -285.865 Base-Backbone interact. energy: 1.221 local terms energy: -259.102064 where: bonds (distance) C4'-P energy: -47.385 bonds (distance) P-C4' energy: -43.072 flat angles C4'-P-C4' energy: -56.093 flat angles P-C4'-P energy: -30.405 tors. eta vs tors. theta energy: -82.146 Dist. restrs. and SS energy: 19.712 (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: 9 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -932.693892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.693892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.770454 (E_RNA) where: Base-Base interactions energy: -684.371 where: short stacking energy: -266.620 Base-Backbone interact. energy: -0.278 local terms energy: -258.121611 where: bonds (distance) C4'-P energy: -56.408 bonds (distance) P-C4' energy: -46.349 flat angles C4'-P-C4' energy: -50.596 flat angles P-C4'-P energy: -29.696 tors. eta vs tors. theta energy: -75.073 Dist. restrs. and SS energy: 10.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -865.803339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.803339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.318314 (E_RNA) where: Base-Base interactions energy: -639.900 where: short stacking energy: -256.290 Base-Backbone interact. energy: 4.151 local terms energy: -243.569342 where: bonds (distance) C4'-P energy: -40.730 bonds (distance) P-C4' energy: -58.385 flat angles C4'-P-C4' energy: -42.636 flat angles P-C4'-P energy: -35.543 tors. eta vs tors. theta energy: -66.274 Dist. restrs. and SS energy: 13.515 (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: 6 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -719.099947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.099947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.746756 (E_RNA) where: Base-Base interactions energy: -519.285 where: short stacking energy: -214.470 Base-Backbone interact. energy: 0.716 local terms energy: -216.177993 where: bonds (distance) C4'-P energy: -36.890 bonds (distance) P-C4' energy: -53.185 flat angles C4'-P-C4' energy: -42.638 flat angles P-C4'-P energy: -26.936 tors. eta vs tors. theta energy: -56.530 Dist. restrs. and SS energy: 15.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -1107.846240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.846240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.134423 (E_RNA) where: Base-Base interactions energy: -810.729 where: short stacking energy: -321.012 Base-Backbone interact. energy: -0.608 local terms energy: -312.797022 where: bonds (distance) C4'-P energy: -53.666 bonds (distance) P-C4' energy: -55.480 flat angles C4'-P-C4' energy: -68.085 flat angles P-C4'-P energy: -43.032 tors. eta vs tors. theta energy: -92.534 Dist. restrs. and SS energy: 16.288 (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: 7 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -1088.017702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.017702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.398926 (E_RNA) where: Base-Base interactions energy: -785.557 where: short stacking energy: -323.944 Base-Backbone interact. energy: -0.588 local terms energy: -317.253318 where: bonds (distance) C4'-P energy: -51.547 bonds (distance) P-C4' energy: -55.762 flat angles C4'-P-C4' energy: -64.632 flat angles P-C4'-P energy: -44.581 tors. eta vs tors. theta energy: -100.731 Dist. restrs. and SS energy: 15.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -1071.700291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.700291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.758031 (E_RNA) where: Base-Base interactions energy: -787.573 where: short stacking energy: -324.565 Base-Backbone interact. energy: -0.667 local terms energy: -303.518144 where: bonds (distance) C4'-P energy: -60.664 bonds (distance) P-C4' energy: -56.304 flat angles C4'-P-C4' energy: -62.551 flat angles P-C4'-P energy: -31.515 tors. eta vs tors. theta energy: -92.485 Dist. restrs. and SS energy: 20.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -1079.471026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.471026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.806383 (E_RNA) where: Base-Base interactions energy: -797.553 where: short stacking energy: -320.471 Base-Backbone interact. energy: 0.935 local terms energy: -304.188952 where: bonds (distance) C4'-P energy: -46.285 bonds (distance) P-C4' energy: -59.958 flat angles C4'-P-C4' energy: -67.727 flat angles P-C4'-P energy: -38.885 tors. eta vs tors. theta energy: -91.333 Dist. restrs. and SS energy: 21.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -1033.806802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.806802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.819070 (E_RNA) where: Base-Base interactions energy: -755.725 where: short stacking energy: -307.465 Base-Backbone interact. energy: 5.374 local terms energy: -298.467529 where: bonds (distance) C4'-P energy: -46.682 bonds (distance) P-C4' energy: -54.436 flat angles C4'-P-C4' energy: -57.518 flat angles P-C4'-P energy: -51.538 tors. eta vs tors. theta energy: -88.293 Dist. restrs. and SS energy: 15.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -979.051667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.051667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.840710 (E_RNA) where: Base-Base interactions energy: -739.029 where: short stacking energy: -288.979 Base-Backbone interact. energy: 6.438 local terms energy: -265.249370 where: bonds (distance) C4'-P energy: -43.666 bonds (distance) P-C4' energy: -45.990 flat angles C4'-P-C4' energy: -59.207 flat angles P-C4'-P energy: -38.802 tors. eta vs tors. theta energy: -77.585 Dist. restrs. and SS energy: 18.789 (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: 10 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -986.426117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.426117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.465025 (E_RNA) where: Base-Base interactions energy: -725.560 where: short stacking energy: -278.252 Base-Backbone interact. energy: 5.347 local terms energy: -285.252168 where: bonds (distance) C4'-P energy: -47.883 bonds (distance) P-C4' energy: -51.045 flat angles C4'-P-C4' energy: -66.989 flat angles P-C4'-P energy: -41.401 tors. eta vs tors. theta energy: -77.934 Dist. restrs. and SS energy: 19.039 (S_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: 119 Temperature: 1.250000 Total energy: -927.131282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.131282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.524851 (E_RNA) where: Base-Base interactions energy: -693.916 where: short stacking energy: -264.179 Base-Backbone interact. energy: 4.027 local terms energy: -253.635808 where: bonds (distance) C4'-P energy: -46.371 bonds (distance) P-C4' energy: -45.740 flat angles C4'-P-C4' energy: -48.804 flat angles P-C4'-P energy: -40.254 tors. eta vs tors. theta energy: -72.467 Dist. restrs. and SS energy: 16.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -866.182786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.182786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.426540 (E_RNA) where: Base-Base interactions energy: -633.896 where: short stacking energy: -250.513 Base-Backbone interact. energy: 1.612 local terms energy: -250.142182 where: bonds (distance) C4'-P energy: -51.203 bonds (distance) P-C4' energy: -51.909 flat angles C4'-P-C4' energy: -52.124 flat angles P-C4'-P energy: -26.670 tors. eta vs tors. theta energy: -68.236 Dist. restrs. and SS energy: 16.244 (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: 6 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -712.987081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.987081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.454493 (E_RNA) where: Base-Base interactions energy: -522.232 where: short stacking energy: -199.250 Base-Backbone interact. energy: -0.658 local terms energy: -208.564497 where: bonds (distance) C4'-P energy: -47.512 bonds (distance) P-C4' energy: -37.548 flat angles C4'-P-C4' energy: -51.106 flat angles P-C4'-P energy: -32.246 tors. eta vs tors. theta energy: -40.152 Dist. restrs. and SS energy: 18.467 (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: 7 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -1122.680434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.680434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.632686 (E_RNA) where: Base-Base interactions energy: -808.219 where: short stacking energy: -329.364 Base-Backbone interact. energy: 0.610 local terms energy: -330.023360 where: bonds (distance) C4'-P energy: -60.375 bonds (distance) P-C4' energy: -60.790 flat angles C4'-P-C4' energy: -61.998 flat angles P-C4'-P energy: -51.256 tors. eta vs tors. theta energy: -95.605 Dist. restrs. and SS energy: 14.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -1100.794425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.794425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.460086 (E_RNA) where: Base-Base interactions energy: -802.546 where: short stacking energy: -315.422 Base-Backbone interact. energy: 0.930 local terms energy: -313.843934 where: bonds (distance) C4'-P energy: -62.119 bonds (distance) P-C4' energy: -48.558 flat angles C4'-P-C4' energy: -65.301 flat angles P-C4'-P energy: -48.989 tors. eta vs tors. theta energy: -88.877 Dist. restrs. and SS energy: 14.666 (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: 4 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -1081.834545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.834545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.315214 (E_RNA) where: Base-Base interactions energy: -803.200 where: short stacking energy: -320.148 Base-Backbone interact. energy: -0.825 local terms energy: -301.289922 where: bonds (distance) C4'-P energy: -48.414 bonds (distance) P-C4' energy: -55.875 flat angles C4'-P-C4' energy: -66.608 flat angles P-C4'-P energy: -36.771 tors. eta vs tors. theta energy: -93.622 Dist. restrs. and SS energy: 23.481 (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: 3 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -1066.530534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.530534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.351008 (E_RNA) where: Base-Base interactions energy: -773.575 where: short stacking energy: -317.324 Base-Backbone interact. energy: -0.622 local terms energy: -312.153996 where: bonds (distance) C4'-P energy: -66.485 bonds (distance) P-C4' energy: -45.663 flat angles C4'-P-C4' energy: -60.574 flat angles P-C4'-P energy: -48.863 tors. eta vs tors. theta energy: -90.570 Dist. restrs. and SS energy: 19.820 (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: 8 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -1052.013609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.013609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.074782 (E_RNA) where: Base-Base interactions energy: -767.870 where: short stacking energy: -313.040 Base-Backbone interact. energy: -1.008 local terms energy: -298.196922 where: bonds (distance) C4'-P energy: -52.834 bonds (distance) P-C4' energy: -51.255 flat angles C4'-P-C4' energy: -60.727 flat angles P-C4'-P energy: -49.022 tors. eta vs tors. theta energy: -84.358 Dist. restrs. and SS energy: 15.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -977.072870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.072870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.146519 (E_RNA) where: Base-Base interactions energy: -721.828 where: short stacking energy: -277.984 Base-Backbone interact. energy: 6.563 local terms energy: -283.881001 where: bonds (distance) C4'-P energy: -54.838 bonds (distance) P-C4' energy: -52.341 flat angles C4'-P-C4' energy: -64.052 flat angles P-C4'-P energy: -34.692 tors. eta vs tors. theta energy: -77.959 Dist. restrs. and SS energy: 22.074 (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: 120 Temperature: 1.200000 Total energy: -967.200091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.200091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.759470 (E_RNA) where: Base-Base interactions energy: -715.716 where: short stacking energy: -285.243 Base-Backbone interact. energy: 4.728 local terms energy: -270.771820 where: bonds (distance) C4'-P energy: -50.659 bonds (distance) P-C4' energy: -51.425 flat angles C4'-P-C4' energy: -59.610 flat angles P-C4'-P energy: -31.257 tors. eta vs tors. theta energy: -77.822 Dist. restrs. and SS energy: 14.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -959.354115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.354115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.076173 (E_RNA) where: Base-Base interactions energy: -706.369 where: short stacking energy: -271.992 Base-Backbone interact. energy: -0.596 local terms energy: -273.111238 where: bonds (distance) C4'-P energy: -40.789 bonds (distance) P-C4' energy: -57.795 flat angles C4'-P-C4' energy: -59.677 flat angles P-C4'-P energy: -43.162 tors. eta vs tors. theta energy: -71.688 Dist. restrs. and SS energy: 20.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -898.342983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.342983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.967982 (E_RNA) where: Base-Base interactions energy: -661.970 where: short stacking energy: -260.586 Base-Backbone interact. energy: 1.646 local terms energy: -250.643766 where: bonds (distance) C4'-P energy: -44.010 bonds (distance) P-C4' energy: -53.253 flat angles C4'-P-C4' energy: -49.874 flat angles P-C4'-P energy: -33.243 tors. eta vs tors. theta energy: -70.263 Dist. restrs. and SS energy: 12.625 (S_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: 120 Temperature: 1.350000 Total energy: -702.482207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.482207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.801142 (E_RNA) where: Base-Base interactions energy: -499.193 where: short stacking energy: -199.012 Base-Backbone interact. energy: 0.151 local terms energy: -220.758535 where: bonds (distance) C4'-P energy: -33.305 bonds (distance) P-C4' energy: -61.178 flat angles C4'-P-C4' energy: -61.884 flat angles P-C4'-P energy: -28.992 tors. eta vs tors. theta energy: -35.400 Dist. restrs. and SS energy: 17.319 (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: 7 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -1121.970486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.970486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.899063 (E_RNA) where: Base-Base interactions energy: -811.850 where: short stacking energy: -333.020 Base-Backbone interact. energy: -1.395 local terms energy: -323.654828 where: bonds (distance) C4'-P energy: -58.391 bonds (distance) P-C4' energy: -60.596 flat angles C4'-P-C4' energy: -64.884 flat angles P-C4'-P energy: -48.234 tors. eta vs tors. theta energy: -91.549 Dist. restrs. and SS energy: 14.929 (S_DIST_RNA) chem. 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: -1119.767855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.767855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.841669 (E_RNA) where: Base-Base interactions energy: -813.367 where: short stacking energy: -326.545 Base-Backbone interact. energy: 5.555 local terms energy: -328.029493 where: bonds (distance) C4'-P energy: -59.396 bonds (distance) P-C4' energy: -58.535 flat angles C4'-P-C4' energy: -65.541 flat angles P-C4'-P energy: -51.997 tors. eta vs tors. theta energy: -92.561 Dist. restrs. and SS energy: 16.074 (S_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: 121 Temperature: 1.000000 Total energy: -1067.169052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.169052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.086721 (E_RNA) where: Base-Base interactions energy: -797.109 where: short stacking energy: -305.106 Base-Backbone interact. energy: 0.334 local terms energy: -292.311674 where: bonds (distance) C4'-P energy: -53.718 bonds (distance) P-C4' energy: -58.252 flat angles C4'-P-C4' energy: -58.158 flat angles P-C4'-P energy: -35.956 tors. eta vs tors. theta energy: -86.228 Dist. restrs. and SS energy: 21.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -1063.239331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.239331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.459390 (E_RNA) where: Base-Base interactions energy: -791.727 where: short stacking energy: -321.731 Base-Backbone interact. energy: -0.421 local terms energy: -294.311969 where: bonds (distance) C4'-P energy: -48.926 bonds (distance) P-C4' energy: -54.999 flat angles C4'-P-C4' energy: -63.425 flat angles P-C4'-P energy: -39.805 tors. eta vs tors. theta energy: -87.157 Dist. restrs. and SS energy: 23.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -1042.104946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.104946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.416759 (E_RNA) where: Base-Base interactions energy: -753.021 where: short stacking energy: -304.808 Base-Backbone interact. energy: -0.754 local terms energy: -302.641766 where: bonds (distance) C4'-P energy: -53.418 bonds (distance) P-C4' energy: -49.753 flat angles C4'-P-C4' energy: -68.087 flat angles P-C4'-P energy: -37.270 tors. eta vs tors. theta energy: -94.113 Dist. restrs. and SS energy: 14.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -985.641479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.641479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.090800 (E_RNA) where: Base-Base interactions energy: -730.456 where: short stacking energy: -294.371 Base-Backbone interact. energy: 4.249 local terms energy: -281.883940 where: bonds (distance) C4'-P energy: -57.086 bonds (distance) P-C4' energy: -48.078 flat angles C4'-P-C4' energy: -62.160 flat angles P-C4'-P energy: -29.155 tors. eta vs tors. theta energy: -85.405 Dist. restrs. and SS energy: 22.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -940.288387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.288387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.638743 (E_RNA) where: Base-Base interactions energy: -699.412 where: short stacking energy: -283.979 Base-Backbone interact. energy: 6.361 local terms energy: -263.587593 where: bonds (distance) C4'-P energy: -48.497 bonds (distance) P-C4' energy: -42.948 flat angles C4'-P-C4' energy: -58.070 flat angles P-C4'-P energy: -31.600 tors. eta vs tors. theta energy: -82.474 Dist. restrs. and SS energy: 16.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -967.063664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.063664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.921347 (E_RNA) where: Base-Base interactions energy: -713.422 where: short stacking energy: -267.247 Base-Backbone interact. energy: 5.269 local terms energy: -281.768871 where: bonds (distance) C4'-P energy: -43.890 bonds (distance) P-C4' energy: -47.866 flat angles C4'-P-C4' energy: -62.047 flat angles P-C4'-P energy: -50.568 tors. eta vs tors. theta energy: -77.398 Dist. restrs. and SS energy: 22.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -885.675852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.675852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.784170 (E_RNA) where: Base-Base interactions energy: -667.775 where: short stacking energy: -267.001 Base-Backbone interact. energy: 4.253 local terms energy: -240.262695 where: bonds (distance) C4'-P energy: -51.334 bonds (distance) P-C4' energy: -44.062 flat angles C4'-P-C4' energy: -47.192 flat angles P-C4'-P energy: -31.635 tors. eta vs tors. theta energy: -66.040 Dist. restrs. and SS energy: 18.108 (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: 6 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -729.539221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.539221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.047036 (E_RNA) where: Base-Base interactions energy: -537.256 where: short stacking energy: -220.400 Base-Backbone interact. energy: -0.603 local terms energy: -208.187701 where: bonds (distance) C4'-P energy: -42.166 bonds (distance) P-C4' energy: -40.415 flat angles C4'-P-C4' energy: -44.231 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: -58.722 Dist. restrs. and SS energy: 16.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -1119.787887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.787887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.368392 (E_RNA) where: Base-Base interactions energy: -811.013 where: short stacking energy: -335.220 Base-Backbone interact. energy: 0.511 local terms energy: -326.866574 where: bonds (distance) C4'-P energy: -56.413 bonds (distance) P-C4' energy: -55.415 flat angles C4'-P-C4' energy: -71.767 flat angles P-C4'-P energy: -48.561 tors. eta vs tors. theta energy: -94.711 Dist. restrs. and SS energy: 17.581 (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: 122 Temperature: 0.950000 Total energy: -1108.029896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.029896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.563010 (E_RNA) where: Base-Base interactions energy: -804.804 where: short stacking energy: -328.680 Base-Backbone interact. energy: -1.685 local terms energy: -317.073503 where: bonds (distance) C4'-P energy: -59.713 bonds (distance) P-C4' energy: -56.710 flat angles C4'-P-C4' energy: -66.829 flat angles P-C4'-P energy: -44.102 tors. eta vs tors. theta energy: -89.718 Dist. restrs. and SS energy: 15.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -1098.264810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.264810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.770595 (E_RNA) where: Base-Base interactions energy: -815.109 where: short stacking energy: -328.745 Base-Backbone interact. energy: 0.246 local terms energy: -305.907490 where: bonds (distance) C4'-P energy: -52.386 bonds (distance) P-C4' energy: -56.746 flat angles C4'-P-C4' energy: -60.227 flat angles P-C4'-P energy: -44.723 tors. eta vs tors. theta energy: -91.825 Dist. restrs. and SS energy: 22.506 (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: 4 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -1044.315444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.315444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.385702 (E_RNA) where: Base-Base interactions energy: -768.105 where: short stacking energy: -300.934 Base-Backbone interact. energy: 5.299 local terms energy: -303.579937 where: bonds (distance) C4'-P energy: -56.006 bonds (distance) P-C4' energy: -54.503 flat angles C4'-P-C4' energy: -65.093 flat angles P-C4'-P energy: -42.135 tors. eta vs tors. theta energy: -85.844 Dist. restrs. and SS energy: 22.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -1045.051089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.051089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.453067 (E_RNA) where: Base-Base interactions energy: -762.516 where: short stacking energy: -307.686 Base-Backbone interact. energy: -0.738 local terms energy: -296.199895 where: bonds (distance) C4'-P energy: -51.228 bonds (distance) P-C4' energy: -56.035 flat angles C4'-P-C4' energy: -63.348 flat angles P-C4'-P energy: -37.489 tors. eta vs tors. theta energy: -88.100 Dist. restrs. and SS energy: 14.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -979.494380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.494380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.317999 (E_RNA) where: Base-Base interactions energy: -725.224 where: short stacking energy: -298.850 Base-Backbone interact. energy: 1.213 local terms energy: -276.307574 where: bonds (distance) C4'-P energy: -58.257 bonds (distance) P-C4' energy: -46.964 flat angles C4'-P-C4' energy: -55.113 flat angles P-C4'-P energy: -38.051 tors. eta vs tors. theta energy: -77.922 Dist. restrs. and SS energy: 20.824 (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: 10 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -995.215825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.215825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.279956 (E_RNA) where: Base-Base interactions energy: -735.901 where: short stacking energy: -297.324 Base-Backbone interact. energy: 7.358 local terms energy: -287.736600 where: bonds (distance) C4'-P energy: -46.281 bonds (distance) P-C4' energy: -49.083 flat angles C4'-P-C4' energy: -62.810 flat angles P-C4'-P energy: -36.596 tors. eta vs tors. theta energy: -92.966 Dist. restrs. and SS energy: 21.064 (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: 122 Temperature: 1.250000 Total energy: -925.568468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.568468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.057869 (E_RNA) where: Base-Base interactions energy: -684.941 where: short stacking energy: -273.211 Base-Backbone interact. energy: 6.477 local terms energy: -261.593712 where: bonds (distance) C4'-P energy: -35.897 bonds (distance) P-C4' energy: -41.445 flat angles C4'-P-C4' energy: -54.218 flat angles P-C4'-P energy: -42.620 tors. eta vs tors. theta energy: -87.414 Dist. restrs. and SS energy: 14.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -865.679121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.679121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.197653 (E_RNA) where: Base-Base interactions energy: -651.481 where: short stacking energy: -246.327 Base-Backbone interact. energy: 5.147 local terms energy: -235.863358 where: bonds (distance) C4'-P energy: -50.063 bonds (distance) P-C4' energy: -51.237 flat angles C4'-P-C4' energy: -48.154 flat angles P-C4'-P energy: -29.547 tors. eta vs tors. theta energy: -56.863 Dist. restrs. and SS energy: 16.519 (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: 6 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -814.869140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.869140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.200243 (E_RNA) where: Base-Base interactions energy: -577.037 where: short stacking energy: -219.661 Base-Backbone interact. energy: -0.902 local terms energy: -250.261059 where: bonds (distance) C4'-P energy: -56.144 bonds (distance) P-C4' energy: -50.414 flat angles C4'-P-C4' energy: -58.664 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: -58.847 Dist. restrs. and SS energy: 13.331 (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: 7 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -1122.490537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.490537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.295232 (E_RNA) where: Base-Base interactions energy: -814.667 where: short stacking energy: -332.637 Base-Backbone interact. energy: 2.509 local terms energy: -328.137568 where: bonds (distance) C4'-P energy: -62.245 bonds (distance) P-C4' energy: -58.149 flat angles C4'-P-C4' energy: -64.687 flat angles P-C4'-P energy: -46.685 tors. eta vs tors. theta energy: -96.372 Dist. restrs. and SS energy: 17.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -1090.493660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.493660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.694967 (E_RNA) where: Base-Base interactions energy: -794.821 where: short stacking energy: -323.072 Base-Backbone interact. energy: 0.629 local terms energy: -309.502994 where: bonds (distance) C4'-P energy: -57.731 bonds (distance) P-C4' energy: -54.922 flat angles C4'-P-C4' energy: -66.675 flat angles P-C4'-P energy: -38.181 tors. eta vs tors. theta energy: -91.994 Dist. restrs. and SS energy: 13.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -1084.835836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.835836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.064332 (E_RNA) where: Base-Base interactions energy: -795.900 where: short stacking energy: -301.709 Base-Backbone interact. energy: -1.921 local terms energy: -310.243492 where: bonds (distance) C4'-P energy: -59.877 bonds (distance) P-C4' energy: -50.292 flat angles C4'-P-C4' energy: -61.922 flat angles P-C4'-P energy: -49.877 tors. eta vs tors. theta energy: -88.275 Dist. restrs. and SS energy: 23.228 (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: 8 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -1067.165491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.165491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.552377 (E_RNA) where: Base-Base interactions energy: -777.222 where: short stacking energy: -312.444 Base-Backbone interact. energy: 0.182 local terms energy: -306.512389 where: bonds (distance) C4'-P energy: -56.732 bonds (distance) P-C4' energy: -44.402 flat angles C4'-P-C4' energy: -68.887 flat angles P-C4'-P energy: -46.513 tors. eta vs tors. theta energy: -89.979 Dist. restrs. and SS energy: 16.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -1032.433022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.433022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.572305 (E_RNA) where: Base-Base interactions energy: -763.172 where: short stacking energy: -310.790 Base-Backbone interact. energy: 0.121 local terms energy: -288.520882 where: bonds (distance) C4'-P energy: -57.457 bonds (distance) P-C4' energy: -54.018 flat angles C4'-P-C4' energy: -56.834 flat angles P-C4'-P energy: -34.193 tors. eta vs tors. theta energy: -86.018 Dist. restrs. and SS energy: 19.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -990.203510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.203510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.356824 (E_RNA) where: Base-Base interactions energy: -725.832 where: short stacking energy: -304.999 Base-Backbone interact. energy: 0.262 local terms energy: -278.786742 where: bonds (distance) C4'-P energy: -52.709 bonds (distance) P-C4' energy: -45.418 flat angles C4'-P-C4' energy: -57.585 flat angles P-C4'-P energy: -35.488 tors. eta vs tors. theta energy: -87.587 Dist. restrs. and SS energy: 14.153 (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: 2 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -972.330130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.330130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.597598 (E_RNA) where: Base-Base interactions energy: -691.824 where: short stacking energy: -297.177 Base-Backbone interact. energy: -1.160 local terms energy: -296.613963 where: bonds (distance) C4'-P energy: -59.472 bonds (distance) P-C4' energy: -53.981 flat angles C4'-P-C4' energy: -55.763 flat angles P-C4'-P energy: -39.861 tors. eta vs tors. theta energy: -87.537 Dist. restrs. and SS energy: 17.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -939.227437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.227437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.718931 (E_RNA) where: Base-Base interactions energy: -698.124 where: short stacking energy: -272.022 Base-Backbone interact. energy: 8.328 local terms energy: -265.923399 where: bonds (distance) C4'-P energy: -48.502 bonds (distance) P-C4' energy: -53.648 flat angles C4'-P-C4' energy: -49.527 flat angles P-C4'-P energy: -33.976 tors. eta vs tors. theta energy: -80.271 Dist. restrs. and SS energy: 16.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -895.321670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.321670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.125439 (E_RNA) where: Base-Base interactions energy: -652.809 where: short stacking energy: -257.673 Base-Backbone interact. energy: 0.025 local terms energy: -259.341677 where: bonds (distance) C4'-P energy: -53.030 bonds (distance) P-C4' energy: -52.490 flat angles C4'-P-C4' energy: -52.732 flat angles P-C4'-P energy: -32.858 tors. eta vs tors. theta energy: -68.232 Dist. restrs. and SS energy: 16.804 (S_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: 123 Temperature: 1.350000 Total energy: -831.309089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.309089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.789638 (E_RNA) where: Base-Base interactions energy: -597.723 where: short stacking energy: -231.259 Base-Backbone interact. energy: -0.369 local terms energy: -243.697061 where: bonds (distance) C4'-P energy: -32.830 bonds (distance) P-C4' energy: -45.083 flat angles C4'-P-C4' energy: -60.872 flat angles P-C4'-P energy: -34.443 tors. eta vs tors. theta energy: -70.470 Dist. restrs. and SS energy: 10.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -1110.352228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.352228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.315828 (E_RNA) where: Base-Base interactions energy: -810.721 where: short stacking energy: -325.309 Base-Backbone interact. energy: 5.413 local terms energy: -321.008566 where: bonds (distance) C4'-P energy: -51.689 bonds (distance) P-C4' energy: -62.127 flat angles C4'-P-C4' energy: -63.507 flat angles P-C4'-P energy: -49.756 tors. eta vs tors. theta energy: -93.930 Dist. restrs. and SS energy: 15.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -1104.347944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.347944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.221446 (E_RNA) where: Base-Base interactions energy: -801.078 where: short stacking energy: -323.314 Base-Backbone interact. energy: 4.297 local terms energy: -323.440064 where: bonds (distance) C4'-P energy: -64.687 bonds (distance) P-C4' energy: -57.774 flat angles C4'-P-C4' energy: -62.805 flat angles P-C4'-P energy: -43.713 tors. eta vs tors. theta energy: -94.462 Dist. restrs. and SS energy: 15.874 (S_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: 124 Temperature: 1.000000 Total energy: -1105.080954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.080954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.797867 (E_RNA) where: Base-Base interactions energy: -804.164 where: short stacking energy: -307.038 Base-Backbone interact. energy: -2.022 local terms energy: -311.612291 where: bonds (distance) C4'-P energy: -56.580 bonds (distance) P-C4' energy: -55.988 flat angles C4'-P-C4' energy: -64.786 flat angles P-C4'-P energy: -45.907 tors. eta vs tors. theta energy: -88.350 Dist. restrs. and SS energy: 12.717 (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: 3 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -1054.295780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.295780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.810028 (E_RNA) where: Base-Base interactions energy: -775.405 where: short stacking energy: -308.988 Base-Backbone interact. energy: -2.430 local terms energy: -299.974828 where: bonds (distance) C4'-P energy: -57.425 bonds (distance) P-C4' energy: -56.579 flat angles C4'-P-C4' energy: -58.559 flat angles P-C4'-P energy: -38.470 tors. eta vs tors. theta energy: -88.942 Dist. restrs. and SS energy: 23.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -1023.106660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.106660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.541775 (E_RNA) where: Base-Base interactions energy: -771.161 where: short stacking energy: -305.370 Base-Backbone interact. energy: 1.654 local terms energy: -271.034231 where: bonds (distance) C4'-P energy: -37.937 bonds (distance) P-C4' energy: -42.229 flat angles C4'-P-C4' energy: -57.526 flat angles P-C4'-P energy: -43.904 tors. eta vs tors. theta energy: -89.438 Dist. restrs. and SS energy: 17.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -1001.028182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.028182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.064593 (E_RNA) where: Base-Base interactions energy: -738.208 where: short stacking energy: -279.884 Base-Backbone interact. energy: -1.131 local terms energy: -279.725436 where: bonds (distance) C4'-P energy: -48.485 bonds (distance) P-C4' energy: -43.205 flat angles C4'-P-C4' energy: -57.196 flat angles P-C4'-P energy: -51.234 tors. eta vs tors. theta energy: -79.606 Dist. restrs. and SS energy: 18.036 (S_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: 124 Temperature: 1.200000 Total energy: -956.732241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.732241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.329687 (E_RNA) where: Base-Base interactions energy: -710.931 where: short stacking energy: -285.939 Base-Backbone interact. energy: -1.163 local terms energy: -265.235518 where: bonds (distance) C4'-P energy: -41.897 bonds (distance) P-C4' energy: -51.560 flat angles C4'-P-C4' energy: -58.580 flat angles P-C4'-P energy: -31.983 tors. eta vs tors. theta energy: -81.215 Dist. restrs. and SS energy: 20.597 (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: 9 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -925.229214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.229214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.220166 (E_RNA) where: Base-Base interactions energy: -673.829 where: short stacking energy: -262.176 Base-Backbone interact. energy: 3.061 local terms energy: -272.452571 where: bonds (distance) C4'-P energy: -46.230 bonds (distance) P-C4' energy: -52.093 flat angles C4'-P-C4' energy: -65.293 flat angles P-C4'-P energy: -31.701 tors. eta vs tors. theta energy: -77.136 Dist. restrs. and SS energy: 17.991 (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: 5 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -878.957907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.957907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.435743 (E_RNA) where: Base-Base interactions energy: -660.079 where: short stacking energy: -252.786 Base-Backbone interact. energy: -1.058 local terms energy: -231.299148 where: bonds (distance) C4'-P energy: -33.441 bonds (distance) P-C4' energy: -48.314 flat angles C4'-P-C4' energy: -59.239 flat angles P-C4'-P energy: -21.929 tors. eta vs tors. theta energy: -68.375 Dist. restrs. and SS energy: 13.478 (S_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: 124 Temperature: 1.350000 Total energy: -803.948948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.948948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.539797 (E_RNA) where: Base-Base interactions energy: -582.361 where: short stacking energy: -235.680 Base-Backbone interact. energy: 0.334 local terms energy: -235.513394 where: bonds (distance) C4'-P energy: -45.394 bonds (distance) P-C4' energy: -45.735 flat angles C4'-P-C4' energy: -45.474 flat angles P-C4'-P energy: -31.553 tors. eta vs tors. theta energy: -67.357 Dist. restrs. and SS energy: 13.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -1119.216856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.216856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.725739 (E_RNA) where: Base-Base interactions energy: -829.286 where: short stacking energy: -342.766 Base-Backbone interact. energy: 5.074 local terms energy: -310.513193 where: bonds (distance) C4'-P energy: -56.534 bonds (distance) P-C4' energy: -53.178 flat angles C4'-P-C4' energy: -61.132 flat angles P-C4'-P energy: -45.723 tors. eta vs tors. theta energy: -93.946 Dist. restrs. and SS energy: 15.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -1102.870851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.870851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.885547 (E_RNA) where: Base-Base interactions energy: -804.324 where: short stacking energy: -315.119 Base-Backbone interact. energy: -0.697 local terms energy: -311.864857 where: bonds (distance) C4'-P energy: -60.414 bonds (distance) P-C4' energy: -54.139 flat angles C4'-P-C4' energy: -58.642 flat angles P-C4'-P energy: -44.419 tors. eta vs tors. theta energy: -94.250 Dist. restrs. and SS energy: 14.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -1076.405896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.405896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.623212 (E_RNA) where: Base-Base interactions energy: -775.635 where: short stacking energy: -312.579 Base-Backbone interact. energy: 4.532 local terms energy: -321.520009 where: bonds (distance) C4'-P energy: -49.795 bonds (distance) P-C4' energy: -61.906 flat angles C4'-P-C4' energy: -67.128 flat angles P-C4'-P energy: -49.511 tors. eta vs tors. theta energy: -93.180 Dist. restrs. and SS energy: 16.217 (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: 10 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -1061.717378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.717378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.016623 (E_RNA) where: Base-Base interactions energy: -775.471 where: short stacking energy: -309.022 Base-Backbone interact. energy: 1.477 local terms energy: -308.022451 where: bonds (distance) C4'-P energy: -56.505 bonds (distance) P-C4' energy: -56.716 flat angles C4'-P-C4' energy: -61.767 flat angles P-C4'-P energy: -43.436 tors. eta vs tors. theta energy: -89.598 Dist. restrs. and SS energy: 20.299 (S_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: -1045.388116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.388116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.178958 (E_RNA) where: Base-Base interactions energy: -779.626 where: short stacking energy: -314.517 Base-Backbone interact. energy: -1.459 local terms energy: -289.093894 where: bonds (distance) C4'-P energy: -47.904 bonds (distance) P-C4' energy: -47.643 flat angles C4'-P-C4' energy: -64.224 flat angles P-C4'-P energy: -41.396 tors. eta vs tors. theta energy: -87.927 Dist. restrs. and SS energy: 24.791 (S_DIST_RNA) chem. 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: -1025.367728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.367728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.381583 (E_RNA) where: Base-Base interactions energy: -763.078 where: short stacking energy: -314.545 Base-Backbone interact. energy: 4.949 local terms energy: -288.252661 where: bonds (distance) C4'-P energy: -43.194 bonds (distance) P-C4' energy: -45.733 flat angles C4'-P-C4' energy: -67.134 flat angles P-C4'-P energy: -44.939 tors. eta vs tors. theta energy: -87.253 Dist. restrs. and SS energy: 21.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -916.456529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.456529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.677709 (E_RNA) where: Base-Base interactions energy: -674.810 where: short stacking energy: -265.575 Base-Backbone interact. energy: -0.355 local terms energy: -262.512246 where: bonds (distance) C4'-P energy: -54.694 bonds (distance) P-C4' energy: -50.042 flat angles C4'-P-C4' energy: -53.926 flat angles P-C4'-P energy: -27.654 tors. eta vs tors. theta energy: -76.197 Dist. restrs. and SS energy: 21.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -907.310970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.310970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.334105 (E_RNA) where: Base-Base interactions energy: -658.253 where: short stacking energy: -250.605 Base-Backbone interact. energy: 5.058 local terms energy: -270.138909 where: bonds (distance) C4'-P energy: -50.641 bonds (distance) P-C4' energy: -54.637 flat angles C4'-P-C4' energy: -53.790 flat angles P-C4'-P energy: -39.269 tors. eta vs tors. theta energy: -71.801 Dist. restrs. and SS energy: 16.023 (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: 9 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -888.133947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.133947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.186755 (E_RNA) where: Base-Base interactions energy: -642.971 where: short stacking energy: -251.252 Base-Backbone interact. energy: -0.896 local terms energy: -257.320128 where: bonds (distance) C4'-P energy: -43.542 bonds (distance) P-C4' energy: -51.165 flat angles C4'-P-C4' energy: -54.919 flat angles P-C4'-P energy: -34.554 tors. eta vs tors. theta energy: -73.141 Dist. restrs. and SS energy: 13.053 (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: 6 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -829.961773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.961773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.793765 (E_RNA) where: Base-Base interactions energy: -598.939 where: short stacking energy: -236.501 Base-Backbone interact. energy: -0.236 local terms energy: -245.619019 where: bonds (distance) C4'-P energy: -41.473 bonds (distance) P-C4' energy: -59.624 flat angles C4'-P-C4' energy: -51.244 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -68.898 Dist. restrs. and SS energy: 14.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -1107.678746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.678746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.165954 (E_RNA) where: Base-Base interactions energy: -813.426 where: short stacking energy: -326.113 Base-Backbone interact. energy: 4.841 local terms energy: -315.580823 where: bonds (distance) C4'-P energy: -63.283 bonds (distance) P-C4' energy: -51.706 flat angles C4'-P-C4' energy: -60.368 flat angles P-C4'-P energy: -49.812 tors. eta vs tors. theta energy: -90.411 Dist. restrs. and SS energy: 16.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -1089.935850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.935850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.378394 (E_RNA) where: Base-Base interactions energy: -802.977 where: short stacking energy: -328.093 Base-Backbone interact. energy: 2.492 local terms energy: -306.892684 where: bonds (distance) C4'-P energy: -47.802 bonds (distance) P-C4' energy: -55.292 flat angles C4'-P-C4' energy: -70.420 flat angles P-C4'-P energy: -44.801 tors. eta vs tors. theta energy: -88.578 Dist. restrs. and SS energy: 17.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -1067.115996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.115996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.572045 (E_RNA) where: Base-Base interactions energy: -786.807 where: short stacking energy: -314.006 Base-Backbone interact. energy: 5.020 local terms energy: -306.784727 where: bonds (distance) C4'-P energy: -45.135 bonds (distance) P-C4' energy: -56.330 flat angles C4'-P-C4' energy: -66.031 flat angles P-C4'-P energy: -44.116 tors. eta vs tors. theta energy: -95.173 Dist. restrs. and SS energy: 21.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -1070.202772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.202772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.381097 (E_RNA) where: Base-Base interactions energy: -780.043 where: short stacking energy: -315.604 Base-Backbone interact. energy: 4.843 local terms energy: -310.181070 where: bonds (distance) C4'-P energy: -57.395 bonds (distance) P-C4' energy: -56.732 flat angles C4'-P-C4' energy: -66.155 flat angles P-C4'-P energy: -41.208 tors. eta vs tors. theta energy: -88.691 Dist. restrs. and SS energy: 15.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -1027.890770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.890770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.359653 (E_RNA) where: Base-Base interactions energy: -739.062 where: short stacking energy: -293.808 Base-Backbone interact. energy: -0.582 local terms energy: -311.715337 where: bonds (distance) C4'-P energy: -65.411 bonds (distance) P-C4' energy: -51.901 flat angles C4'-P-C4' energy: -63.106 flat angles P-C4'-P energy: -43.636 tors. eta vs tors. theta energy: -87.660 Dist. restrs. and SS energy: 23.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -1016.359129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.359129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.821600 (E_RNA) where: Base-Base interactions energy: -755.203 where: short stacking energy: -303.128 Base-Backbone interact. energy: 9.533 local terms energy: -287.151611 where: bonds (distance) C4'-P energy: -54.647 bonds (distance) P-C4' energy: -45.397 flat angles C4'-P-C4' energy: -61.065 flat angles P-C4'-P energy: -38.097 tors. eta vs tors. theta energy: -87.946 Dist. restrs. and SS energy: 16.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -922.774734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.774734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.275152 (E_RNA) where: Base-Base interactions energy: -672.371 where: short stacking energy: -275.225 Base-Backbone interact. energy: -0.725 local terms energy: -266.179452 where: bonds (distance) C4'-P energy: -50.102 bonds (distance) P-C4' energy: -51.391 flat angles C4'-P-C4' energy: -58.003 flat angles P-C4'-P energy: -34.315 tors. eta vs tors. theta energy: -72.369 Dist. restrs. and SS energy: 16.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -924.978780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.978780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.720843 (E_RNA) where: Base-Base interactions energy: -698.020 where: short stacking energy: -275.774 Base-Backbone interact. energy: 3.950 local terms energy: -255.650819 where: bonds (distance) C4'-P energy: -41.871 bonds (distance) P-C4' energy: -45.343 flat angles C4'-P-C4' energy: -57.521 flat angles P-C4'-P energy: -33.728 tors. eta vs tors. theta energy: -77.188 Dist. restrs. and SS energy: 24.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -857.124911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.124911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.520612 (E_RNA) where: Base-Base interactions energy: -642.918 where: short stacking energy: -256.160 Base-Backbone interact. energy: 1.747 local terms energy: -232.348874 where: bonds (distance) C4'-P energy: -33.830 bonds (distance) P-C4' energy: -53.656 flat angles C4'-P-C4' energy: -51.586 flat angles P-C4'-P energy: -29.282 tors. eta vs tors. theta energy: -63.994 Dist. restrs. and SS energy: 16.396 (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: 9 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -890.268287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.268287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.328550 (E_RNA) where: Base-Base interactions energy: -651.464 where: short stacking energy: -270.731 Base-Backbone interact. energy: 5.383 local terms energy: -257.247784 where: bonds (distance) C4'-P energy: -44.610 bonds (distance) P-C4' energy: -44.916 flat angles C4'-P-C4' energy: -54.611 flat angles P-C4'-P energy: -35.468 tors. eta vs tors. theta energy: -77.643 Dist. restrs. and SS energy: 13.060 (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: 1 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -1111.317465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.317465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.106258 (E_RNA) where: Base-Base interactions energy: -810.947 where: short stacking energy: -333.893 Base-Backbone interact. energy: 4.712 local terms energy: -317.871110 where: bonds (distance) C4'-P energy: -54.130 bonds (distance) P-C4' energy: -58.048 flat angles C4'-P-C4' energy: -67.790 flat angles P-C4'-P energy: -43.168 tors. eta vs tors. theta energy: -94.735 Dist. restrs. and SS energy: 12.789 (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: 8 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -1096.766349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.766349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.453886 (E_RNA) where: Base-Base interactions energy: -786.917 where: short stacking energy: -312.061 Base-Backbone interact. energy: 1.752 local terms energy: -328.288701 where: bonds (distance) C4'-P energy: -61.995 bonds (distance) P-C4' energy: -56.691 flat angles C4'-P-C4' energy: -68.425 flat angles P-C4'-P energy: -46.367 tors. eta vs tors. theta energy: -94.810 Dist. restrs. and SS energy: 16.688 (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: 10 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -1087.569647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.569647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.238562 (E_RNA) where: Base-Base interactions energy: -816.415 where: short stacking energy: -307.750 Base-Backbone interact. energy: 6.653 local terms energy: -299.477022 where: bonds (distance) C4'-P energy: -45.883 bonds (distance) P-C4' energy: -59.806 flat angles C4'-P-C4' energy: -52.901 flat angles P-C4'-P energy: -51.733 tors. eta vs tors. theta energy: -89.155 Dist. restrs. and SS energy: 21.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -1063.468426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.468426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.417674 (E_RNA) where: Base-Base interactions energy: -779.024 where: short stacking energy: -309.353 Base-Backbone interact. energy: 6.868 local terms energy: -307.261904 where: bonds (distance) C4'-P energy: -51.378 bonds (distance) P-C4' energy: -55.105 flat angles C4'-P-C4' energy: -58.563 flat angles P-C4'-P energy: -49.869 tors. eta vs tors. theta energy: -92.346 Dist. restrs. and SS energy: 15.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -1064.437069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.437069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.140773 (E_RNA) where: Base-Base interactions energy: -780.862 where: short stacking energy: -313.451 Base-Backbone interact. energy: -0.332 local terms energy: -303.946301 where: bonds (distance) C4'-P energy: -51.012 bonds (distance) P-C4' energy: -45.313 flat angles C4'-P-C4' energy: -72.350 flat angles P-C4'-P energy: -41.295 tors. eta vs tors. theta energy: -93.977 Dist. restrs. and SS energy: 20.704 (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: 127 Temperature: 1.150000 Total energy: -1016.750700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.750700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.718811 (E_RNA) where: Base-Base interactions energy: -765.788 where: short stacking energy: -303.208 Base-Backbone interact. energy: 2.874 local terms energy: -271.804283 where: bonds (distance) C4'-P energy: -50.360 bonds (distance) P-C4' energy: -48.998 flat angles C4'-P-C4' energy: -62.334 flat angles P-C4'-P energy: -26.091 tors. eta vs tors. theta energy: -84.021 Dist. restrs. and SS energy: 17.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -902.110031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.110031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.554356 (E_RNA) where: Base-Base interactions energy: -671.165 where: short stacking energy: -257.080 Base-Backbone interact. energy: -2.587 local terms energy: -247.801537 where: bonds (distance) C4'-P energy: -47.504 bonds (distance) P-C4' energy: -39.948 flat angles C4'-P-C4' energy: -51.187 flat angles P-C4'-P energy: -45.921 tors. eta vs tors. theta energy: -63.242 Dist. restrs. and SS energy: 19.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -913.115207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.115207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.585485 (E_RNA) where: Base-Base interactions energy: -673.670 where: short stacking energy: -259.521 Base-Backbone interact. energy: 6.508 local terms energy: -263.423858 where: bonds (distance) C4'-P energy: -46.608 bonds (distance) P-C4' energy: -50.328 flat angles C4'-P-C4' energy: -52.632 flat angles P-C4'-P energy: -39.311 tors. eta vs tors. theta energy: -74.545 Dist. restrs. and SS energy: 17.470 (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: 6 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -843.194286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.194286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.785722 (E_RNA) where: Base-Base interactions energy: -642.329 where: short stacking energy: -263.179 Base-Backbone interact. energy: -2.011 local terms energy: -219.445146 where: bonds (distance) C4'-P energy: -52.686 bonds (distance) P-C4' energy: -34.864 flat angles C4'-P-C4' energy: -49.130 flat angles P-C4'-P energy: -20.331 tors. eta vs tors. theta energy: -62.434 Dist. restrs. and SS energy: 20.591 (S_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: 127 Temperature: 1.350000 Total energy: -891.010678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.010678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.680735 (E_RNA) where: Base-Base interactions energy: -660.977 where: short stacking energy: -259.367 Base-Backbone interact. energy: -1.110 local terms energy: -245.593646 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -51.743 flat angles C4'-P-C4' energy: -54.277 flat angles P-C4'-P energy: -36.408 tors. eta vs tors. theta energy: -75.808 Dist. restrs. and SS energy: 16.670 (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: 128 Temperature: 0.900000 Total energy: -1112.277348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.277348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.791688 (E_RNA) where: Base-Base interactions energy: -817.624 where: short stacking energy: -338.709 Base-Backbone interact. energy: 6.207 local terms energy: -315.375384 where: bonds (distance) C4'-P energy: -55.442 bonds (distance) P-C4' energy: -55.465 flat angles C4'-P-C4' energy: -68.622 flat angles P-C4'-P energy: -41.440 tors. eta vs tors. theta energy: -94.406 Dist. restrs. and SS energy: 14.514 (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: 1 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -1102.366395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.366395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.964030 (E_RNA) where: Base-Base interactions energy: -802.283 where: short stacking energy: -321.397 Base-Backbone interact. energy: 5.002 local terms energy: -323.682635 where: bonds (distance) C4'-P energy: -63.900 bonds (distance) P-C4' energy: -56.014 flat angles C4'-P-C4' energy: -66.723 flat angles P-C4'-P energy: -52.494 tors. eta vs tors. theta energy: -84.552 Dist. restrs. and SS energy: 18.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -1085.349852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.349852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.796647 (E_RNA) where: Base-Base interactions energy: -793.856 where: short stacking energy: -312.162 Base-Backbone interact. energy: 0.746 local terms energy: -307.686335 where: bonds (distance) C4'-P energy: -51.940 bonds (distance) P-C4' energy: -53.145 flat angles C4'-P-C4' energy: -67.745 flat angles P-C4'-P energy: -40.513 tors. eta vs tors. theta energy: -94.343 Dist. restrs. and SS energy: 15.447 (S_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: 128 Temperature: 1.050000 Total energy: -1067.256756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.256756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.326480 (E_RNA) where: Base-Base interactions energy: -786.356 where: short stacking energy: -296.763 Base-Backbone interact. energy: 5.105 local terms energy: -308.075380 where: bonds (distance) C4'-P energy: -56.978 bonds (distance) P-C4' energy: -59.752 flat angles C4'-P-C4' energy: -66.228 flat angles P-C4'-P energy: -38.623 tors. eta vs tors. theta energy: -86.494 Dist. restrs. and SS energy: 22.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -1050.858680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.858680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.309452 (E_RNA) where: Base-Base interactions energy: -766.169 where: short stacking energy: -302.635 Base-Backbone interact. energy: -2.060 local terms energy: -303.080862 where: bonds (distance) C4'-P energy: -49.246 bonds (distance) P-C4' energy: -56.087 flat angles C4'-P-C4' energy: -70.950 flat angles P-C4'-P energy: -41.682 tors. eta vs tors. theta energy: -85.116 Dist. restrs. and SS energy: 20.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -1027.432350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.432350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.606735 (E_RNA) where: Base-Base interactions energy: -764.162 where: short stacking energy: -289.640 Base-Backbone interact. energy: 0.603 local terms energy: -285.047454 where: bonds (distance) C4'-P energy: -50.180 bonds (distance) P-C4' energy: -51.428 flat angles C4'-P-C4' energy: -56.211 flat angles P-C4'-P energy: -40.605 tors. eta vs tors. theta energy: -86.624 Dist. restrs. and SS energy: 21.174 (S_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: 128 Temperature: 1.200000 Total energy: -927.120051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.120051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.403389 (E_RNA) where: Base-Base interactions energy: -678.032 where: short stacking energy: -256.431 Base-Backbone interact. energy: 1.130 local terms energy: -267.500517 where: bonds (distance) C4'-P energy: -46.901 bonds (distance) P-C4' energy: -54.139 flat angles C4'-P-C4' energy: -61.790 flat angles P-C4'-P energy: -31.888 tors. eta vs tors. theta energy: -72.782 Dist. restrs. and SS energy: 17.283 (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: 2 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -899.497397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.497397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.851777 (E_RNA) where: Base-Base interactions energy: -659.622 where: short stacking energy: -268.076 Base-Backbone interact. energy: 6.695 local terms energy: -262.925291 where: bonds (distance) C4'-P energy: -51.620 bonds (distance) P-C4' energy: -53.704 flat angles C4'-P-C4' energy: -52.903 flat angles P-C4'-P energy: -32.893 tors. eta vs tors. theta energy: -71.805 Dist. restrs. and SS energy: 16.354 (S_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: 128 Temperature: 1.300000 Total energy: -869.665555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.665555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.256930 (E_RNA) where: Base-Base interactions energy: -629.994 where: short stacking energy: -258.644 Base-Backbone interact. energy: 1.302 local terms energy: -253.564833 where: bonds (distance) C4'-P energy: -47.081 bonds (distance) P-C4' energy: -46.768 flat angles C4'-P-C4' energy: -54.428 flat angles P-C4'-P energy: -37.523 tors. eta vs tors. theta energy: -67.765 Dist. restrs. and SS energy: 12.591 (S_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: 128 Temperature: 1.350000 Total energy: -898.064165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.064165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.842969 (E_RNA) where: Base-Base interactions energy: -670.417 where: short stacking energy: -253.998 Base-Backbone interact. energy: -1.765 local terms energy: -243.660679 where: bonds (distance) C4'-P energy: -40.416 bonds (distance) P-C4' energy: -54.253 flat angles C4'-P-C4' energy: -46.787 flat angles P-C4'-P energy: -23.633 tors. eta vs tors. theta energy: -78.572 Dist. restrs. and SS energy: 17.779 (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: 129 Temperature: 0.900000 Total energy: -1115.375196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.375196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.821008 (E_RNA) where: Base-Base interactions energy: -810.131 where: short stacking energy: -334.281 Base-Backbone interact. energy: -0.495 local terms energy: -319.194592 where: bonds (distance) C4'-P energy: -56.249 bonds (distance) P-C4' energy: -56.211 flat angles C4'-P-C4' energy: -66.922 flat angles P-C4'-P energy: -42.340 tors. eta vs tors. theta energy: -97.473 Dist. restrs. and SS energy: 14.446 (S_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: 129 Temperature: 0.950000 Total energy: -1097.037038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.037038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.058246 (E_RNA) where: Base-Base interactions energy: -789.933 where: short stacking energy: -316.492 Base-Backbone interact. energy: 2.693 local terms energy: -323.818175 where: bonds (distance) C4'-P energy: -55.131 bonds (distance) P-C4' energy: -66.362 flat angles C4'-P-C4' energy: -67.472 flat angles P-C4'-P energy: -43.603 tors. eta vs tors. theta energy: -91.249 Dist. restrs. and SS energy: 14.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -1087.464680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.464680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.970752 (E_RNA) where: Base-Base interactions energy: -801.954 where: short stacking energy: -317.225 Base-Backbone interact. energy: 4.120 local terms energy: -305.136845 where: bonds (distance) C4'-P energy: -56.043 bonds (distance) P-C4' energy: -50.510 flat angles C4'-P-C4' energy: -64.822 flat angles P-C4'-P energy: -43.911 tors. eta vs tors. theta energy: -89.851 Dist. restrs. and SS energy: 15.506 (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: 10 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -1058.636741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.636741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.361825 (E_RNA) where: Base-Base interactions energy: -771.300 where: short stacking energy: -300.897 Base-Backbone interact. energy: -1.303 local terms energy: -309.758666 where: bonds (distance) C4'-P energy: -57.644 bonds (distance) P-C4' energy: -58.350 flat angles C4'-P-C4' energy: -66.980 flat angles P-C4'-P energy: -38.930 tors. eta vs tors. theta energy: -87.855 Dist. restrs. and SS energy: 23.725 (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: 129 Temperature: 1.100000 Total energy: -1048.408409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.408409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.148360 (E_RNA) where: Base-Base interactions energy: -774.397 where: short stacking energy: -306.762 Base-Backbone interact. energy: 0.769 local terms energy: -293.520592 where: bonds (distance) C4'-P energy: -50.043 bonds (distance) P-C4' energy: -52.328 flat angles C4'-P-C4' energy: -59.220 flat angles P-C4'-P energy: -43.255 tors. eta vs tors. theta energy: -88.675 Dist. restrs. and SS energy: 18.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -1041.486486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.486486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.171370 (E_RNA) where: Base-Base interactions energy: -769.186 where: short stacking energy: -308.842 Base-Backbone interact. energy: -0.493 local terms energy: -294.491976 where: bonds (distance) C4'-P energy: -51.961 bonds (distance) P-C4' energy: -50.748 flat angles C4'-P-C4' energy: -56.295 flat angles P-C4'-P energy: -39.804 tors. eta vs tors. theta energy: -95.684 Dist. restrs. and SS energy: 22.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -942.889101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.889101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.709958 (E_RNA) where: Base-Base interactions energy: -700.123 where: short stacking energy: -268.094 Base-Backbone interact. energy: -0.512 local terms energy: -257.074787 where: bonds (distance) C4'-P energy: -40.395 bonds (distance) P-C4' energy: -52.191 flat angles C4'-P-C4' energy: -63.894 flat angles P-C4'-P energy: -31.177 tors. eta vs tors. theta energy: -69.419 Dist. restrs. and SS energy: 14.821 (S_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: 129 Temperature: 1.250000 Total energy: -917.411220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.411220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.310632 (E_RNA) where: Base-Base interactions energy: -662.665 where: short stacking energy: -268.838 Base-Backbone interact. energy: 1.977 local terms energy: -275.622637 where: bonds (distance) C4'-P energy: -46.222 bonds (distance) P-C4' energy: -57.506 flat angles C4'-P-C4' energy: -53.664 flat angles P-C4'-P energy: -46.136 tors. eta vs tors. theta energy: -72.095 Dist. restrs. and SS energy: 18.899 (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: 6 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -854.670908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.670908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.604756 (E_RNA) where: Base-Base interactions energy: -625.036 where: short stacking energy: -252.702 Base-Backbone interact. energy: -0.523 local terms energy: -243.045569 where: bonds (distance) C4'-P energy: -48.553 bonds (distance) P-C4' energy: -47.066 flat angles C4'-P-C4' energy: -48.068 flat angles P-C4'-P energy: -30.743 tors. eta vs tors. theta energy: -68.616 Dist. restrs. and SS energy: 13.934 (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: 9 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -854.568370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.568370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.137954 (E_RNA) where: Base-Base interactions energy: -643.842 where: short stacking energy: -243.283 Base-Backbone interact. energy: -0.175 local terms energy: -225.120742 where: bonds (distance) C4'-P energy: -35.822 bonds (distance) P-C4' energy: -40.844 flat angles C4'-P-C4' energy: -54.726 flat angles P-C4'-P energy: -28.380 tors. eta vs tors. theta energy: -65.349 Dist. restrs. and SS energy: 14.570 (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: 8 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -1116.302451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.302451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.028319 (E_RNA) where: Base-Base interactions energy: -802.141 where: short stacking energy: -323.588 Base-Backbone interact. energy: 0.366 local terms energy: -329.253681 where: bonds (distance) C4'-P energy: -58.522 bonds (distance) P-C4' energy: -59.331 flat angles C4'-P-C4' energy: -69.299 flat angles P-C4'-P energy: -42.875 tors. eta vs tors. theta energy: -99.226 Dist. restrs. and SS energy: 14.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -1094.383924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.383924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.917183 (E_RNA) where: Base-Base interactions energy: -782.396 where: short stacking energy: -316.859 Base-Backbone interact. energy: 4.830 local terms energy: -330.351144 where: bonds (distance) C4'-P energy: -60.201 bonds (distance) P-C4' energy: -50.027 flat angles C4'-P-C4' energy: -74.583 flat angles P-C4'-P energy: -45.223 tors. eta vs tors. theta energy: -100.317 Dist. restrs. and SS energy: 13.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -1092.464722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.464722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.446713 (E_RNA) where: Base-Base interactions energy: -796.012 where: short stacking energy: -318.155 Base-Backbone interact. energy: 2.313 local terms energy: -312.747845 where: bonds (distance) C4'-P energy: -56.833 bonds (distance) P-C4' energy: -50.773 flat angles C4'-P-C4' energy: -67.553 flat angles P-C4'-P energy: -45.285 tors. eta vs tors. theta energy: -92.303 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: 4, replica: 10 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -1048.859997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.859997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.152743 (E_RNA) where: Base-Base interactions energy: -762.689 where: short stacking energy: -302.686 Base-Backbone interact. energy: -1.511 local terms energy: -301.952425 where: bonds (distance) C4'-P energy: -53.256 bonds (distance) P-C4' energy: -52.123 flat angles C4'-P-C4' energy: -67.431 flat angles P-C4'-P energy: -42.658 tors. eta vs tors. theta energy: -86.486 Dist. restrs. and SS energy: 17.293 (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: 4 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -1051.386074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.386074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.576789 (E_RNA) where: Base-Base interactions energy: -782.132 where: short stacking energy: -312.538 Base-Backbone interact. energy: -0.583 local terms energy: -290.862103 where: bonds (distance) C4'-P energy: -47.943 bonds (distance) P-C4' energy: -56.537 flat angles C4'-P-C4' energy: -55.786 flat angles P-C4'-P energy: -45.371 tors. eta vs tors. theta energy: -85.225 Dist. restrs. and SS energy: 22.191 (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: 3 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -1035.231103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.231103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.524123 (E_RNA) where: Base-Base interactions energy: -770.088 where: short stacking energy: -302.147 Base-Backbone interact. energy: -0.748 local terms energy: -285.687565 where: bonds (distance) C4'-P energy: -46.450 bonds (distance) P-C4' energy: -52.834 flat angles C4'-P-C4' energy: -59.365 flat angles P-C4'-P energy: -39.092 tors. eta vs tors. theta energy: -87.947 Dist. restrs. and SS energy: 21.293 (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: 5 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -938.141942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.141942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.703022 (E_RNA) where: Base-Base interactions energy: -692.043 where: short stacking energy: -276.711 Base-Backbone interact. energy: -0.084 local terms energy: -259.575614 where: bonds (distance) C4'-P energy: -43.815 bonds (distance) P-C4' energy: -41.295 flat angles C4'-P-C4' energy: -62.037 flat angles P-C4'-P energy: -33.868 tors. eta vs tors. theta energy: -78.561 Dist. restrs. and SS energy: 13.561 (S_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: 130 Temperature: 1.250000 Total energy: -933.256838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.256838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.093142 (E_RNA) where: Base-Base interactions energy: -682.784 where: short stacking energy: -261.539 Base-Backbone interact. energy: 0.282 local terms energy: -265.590969 where: bonds (distance) C4'-P energy: -47.105 bonds (distance) P-C4' energy: -52.872 flat angles C4'-P-C4' energy: -59.024 flat angles P-C4'-P energy: -34.166 tors. eta vs tors. theta energy: -72.425 Dist. restrs. and SS energy: 14.836 (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: 9 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -905.792321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.792321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.662446 (E_RNA) where: Base-Base interactions energy: -680.181 where: short stacking energy: -252.734 Base-Backbone interact. energy: -0.341 local terms energy: -243.141139 where: bonds (distance) C4'-P energy: -36.240 bonds (distance) P-C4' energy: -43.650 flat angles C4'-P-C4' energy: -52.808 flat angles P-C4'-P energy: -40.048 tors. eta vs tors. theta energy: -70.394 Dist. restrs. and SS energy: 17.870 (S_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: 130 Temperature: 1.350000 Total energy: -787.764446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.764446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.149166 (E_RNA) where: Base-Base interactions energy: -576.148 where: short stacking energy: -222.445 Base-Backbone interact. energy: 1.645 local terms energy: -234.646232 where: bonds (distance) C4'-P energy: -44.742 bonds (distance) P-C4' energy: -40.634 flat angles C4'-P-C4' energy: -53.139 flat angles P-C4'-P energy: -29.563 tors. eta vs tors. theta energy: -66.568 Dist. restrs. and SS energy: 21.385 (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: 131 Temperature: 0.900000 Total energy: -1114.357150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.357150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.851591 (E_RNA) where: Base-Base interactions energy: -811.778 where: short stacking energy: -327.843 Base-Backbone interact. energy: 0.969 local terms energy: -320.043022 where: bonds (distance) C4'-P energy: -54.831 bonds (distance) P-C4' energy: -58.628 flat angles C4'-P-C4' energy: -64.530 flat angles P-C4'-P energy: -46.736 tors. eta vs tors. theta energy: -95.317 Dist. restrs. and SS energy: 16.494 (S_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: 131 Temperature: 0.950000 Total energy: -1116.786243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.786243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.527348 (E_RNA) where: Base-Base interactions energy: -825.411 where: short stacking energy: -336.001 Base-Backbone interact. energy: -0.048 local terms energy: -305.068220 where: bonds (distance) C4'-P energy: -53.715 bonds (distance) P-C4' energy: -49.204 flat angles C4'-P-C4' energy: -63.648 flat angles P-C4'-P energy: -39.345 tors. eta vs tors. theta energy: -99.156 Dist. restrs. and SS energy: 13.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -1092.053861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.053861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.112970 (E_RNA) where: Base-Base interactions energy: -786.945 where: short stacking energy: -315.223 Base-Backbone interact. energy: -0.879 local terms energy: -318.288796 where: bonds (distance) C4'-P energy: -62.968 bonds (distance) P-C4' energy: -49.584 flat angles C4'-P-C4' energy: -65.548 flat angles P-C4'-P energy: -47.275 tors. eta vs tors. theta energy: -92.914 Dist. restrs. and SS energy: 14.059 (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: 4 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -1075.545502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.545502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.416116 (E_RNA) where: Base-Base interactions energy: -792.342 where: short stacking energy: -324.724 Base-Backbone interact. energy: -0.851 local terms energy: -304.223752 where: bonds (distance) C4'-P energy: -54.074 bonds (distance) P-C4' energy: -50.233 flat angles C4'-P-C4' energy: -61.855 flat angles P-C4'-P energy: -43.148 tors. eta vs tors. theta energy: -94.914 Dist. restrs. and SS energy: 21.871 (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: 10 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -1011.211971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.211971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.588841 (E_RNA) where: Base-Base interactions energy: -746.099 where: short stacking energy: -292.556 Base-Backbone interact. energy: 0.580 local terms energy: -287.069580 where: bonds (distance) C4'-P energy: -52.351 bonds (distance) P-C4' energy: -57.458 flat angles C4'-P-C4' energy: -64.624 flat angles P-C4'-P energy: -32.647 tors. eta vs tors. theta energy: -79.990 Dist. restrs. and SS energy: 21.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -1031.130438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.130438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.897672 (E_RNA) where: Base-Base interactions energy: -764.948 where: short stacking energy: -297.017 Base-Backbone interact. energy: -1.094 local terms energy: -286.855909 where: bonds (distance) C4'-P energy: -50.648 bonds (distance) P-C4' energy: -57.550 flat angles C4'-P-C4' energy: -54.952 flat angles P-C4'-P energy: -36.890 tors. eta vs tors. theta energy: -86.816 Dist. restrs. and SS energy: 21.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -943.733943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.733943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.990499 (E_RNA) where: Base-Base interactions energy: -694.442 where: short stacking energy: -269.206 Base-Backbone interact. energy: 0.464 local terms energy: -264.011966 where: bonds (distance) C4'-P energy: -42.440 bonds (distance) P-C4' energy: -53.589 flat angles C4'-P-C4' energy: -52.627 flat angles P-C4'-P energy: -39.006 tors. eta vs tors. theta energy: -76.349 Dist. restrs. and SS energy: 14.257 (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: 9 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -960.047006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.047006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.009907 (E_RNA) where: Base-Base interactions energy: -708.541 where: short stacking energy: -268.861 Base-Backbone interact. energy: 6.794 local terms energy: -274.262501 where: bonds (distance) C4'-P energy: -47.710 bonds (distance) P-C4' energy: -44.801 flat angles C4'-P-C4' energy: -61.653 flat angles P-C4'-P energy: -46.252 tors. eta vs tors. theta energy: -73.847 Dist. restrs. and SS energy: 15.963 (S_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: 131 Temperature: 1.300000 Total energy: -847.024823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.024823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.688303 (E_RNA) where: Base-Base interactions energy: -602.106 where: short stacking energy: -224.849 Base-Backbone interact. energy: -1.026 local terms energy: -260.556989 where: bonds (distance) C4'-P energy: -46.554 bonds (distance) P-C4' energy: -54.806 flat angles C4'-P-C4' energy: -54.022 flat angles P-C4'-P energy: -43.970 tors. eta vs tors. theta energy: -61.204 Dist. restrs. and SS energy: 16.663 (S_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: 131 Temperature: 1.350000 Total energy: -794.063727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.063727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.179464 (E_RNA) where: Base-Base interactions energy: -580.979 where: short stacking energy: -221.069 Base-Backbone interact. energy: -1.739 local terms energy: -235.461162 where: bonds (distance) C4'-P energy: -48.822 bonds (distance) P-C4' energy: -41.731 flat angles C4'-P-C4' energy: -49.509 flat angles P-C4'-P energy: -39.138 tors. eta vs tors. theta energy: -56.260 Dist. restrs. and SS energy: 24.116 (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: 7 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -1118.256462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.256462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.911368 (E_RNA) where: Base-Base interactions energy: -820.268 where: short stacking energy: -332.489 Base-Backbone interact. energy: 1.392 local terms energy: -316.035566 where: bonds (distance) C4'-P energy: -55.938 bonds (distance) P-C4' energy: -53.673 flat angles C4'-P-C4' energy: -69.564 flat angles P-C4'-P energy: -43.223 tors. eta vs tors. theta energy: -93.638 Dist. restrs. and SS energy: 16.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -1094.972984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.972984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.291069 (E_RNA) where: Base-Base interactions energy: -795.204 where: short stacking energy: -327.522 Base-Backbone interact. energy: -0.494 local terms energy: -313.592980 where: bonds (distance) C4'-P energy: -45.418 bonds (distance) P-C4' energy: -56.086 flat angles C4'-P-C4' energy: -65.285 flat angles P-C4'-P energy: -49.215 tors. eta vs tors. theta energy: -97.589 Dist. restrs. and SS energy: 14.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -1092.442103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.442103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.569920 (E_RNA) where: Base-Base interactions energy: -796.920 where: short stacking energy: -316.395 Base-Backbone interact. energy: 4.065 local terms energy: -315.715408 where: bonds (distance) C4'-P energy: -56.551 bonds (distance) P-C4' energy: -55.677 flat angles C4'-P-C4' energy: -67.213 flat angles P-C4'-P energy: -45.836 tors. eta vs tors. theta energy: -90.438 Dist. restrs. and SS energy: 16.128 (S_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: 132 Temperature: 1.050000 Total energy: -1059.472825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.472825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.843150 (E_RNA) where: Base-Base interactions energy: -803.680 where: short stacking energy: -317.011 Base-Backbone interact. energy: -1.003 local terms energy: -277.159894 where: bonds (distance) C4'-P energy: -46.733 bonds (distance) P-C4' energy: -53.232 flat angles C4'-P-C4' energy: -56.415 flat angles P-C4'-P energy: -36.386 tors. eta vs tors. theta energy: -84.393 Dist. restrs. and SS energy: 22.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -1049.189209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.189209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.649731 (E_RNA) where: Base-Base interactions energy: -779.925 where: short stacking energy: -315.552 Base-Backbone interact. energy: -1.195 local terms energy: -286.529697 where: bonds (distance) C4'-P energy: -51.420 bonds (distance) P-C4' energy: -44.252 flat angles C4'-P-C4' energy: -64.475 flat angles P-C4'-P energy: -39.760 tors. eta vs tors. theta energy: -86.622 Dist. restrs. and SS energy: 18.461 (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: 132 Temperature: 1.150000 Total energy: -1004.723030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.723030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.472656 (E_RNA) where: Base-Base interactions energy: -743.217 where: short stacking energy: -281.490 Base-Backbone interact. energy: 5.381 local terms energy: -285.636159 where: bonds (distance) C4'-P energy: -57.376 bonds (distance) P-C4' energy: -45.653 flat angles C4'-P-C4' energy: -54.110 flat angles P-C4'-P energy: -41.560 tors. eta vs tors. theta energy: -86.937 Dist. restrs. and SS energy: 18.750 (S_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: 132 Temperature: 1.200000 Total energy: -961.447250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.447250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.938849 (E_RNA) where: Base-Base interactions energy: -713.807 where: short stacking energy: -281.016 Base-Backbone interact. energy: 0.368 local terms energy: -265.499438 where: bonds (distance) C4'-P energy: -45.215 bonds (distance) P-C4' energy: -45.686 flat angles C4'-P-C4' energy: -64.740 flat angles P-C4'-P energy: -38.018 tors. eta vs tors. theta energy: -71.840 Dist. restrs. and SS energy: 17.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -931.196655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.196655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.382546 (E_RNA) where: Base-Base interactions energy: -687.740 where: short stacking energy: -261.742 Base-Backbone interact. energy: 8.731 local terms energy: -265.374055 where: bonds (distance) C4'-P energy: -42.371 bonds (distance) P-C4' energy: -54.309 flat angles C4'-P-C4' energy: -59.038 flat angles P-C4'-P energy: -34.204 tors. eta vs tors. theta energy: -75.452 Dist. restrs. and SS energy: 13.186 (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: 2 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -871.103718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.103718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.062131 (E_RNA) where: Base-Base interactions energy: -636.378 where: short stacking energy: -246.959 Base-Backbone interact. energy: 3.998 local terms energy: -257.681805 where: bonds (distance) C4'-P energy: -51.882 bonds (distance) P-C4' energy: -49.206 flat angles C4'-P-C4' energy: -53.720 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -76.541 Dist. restrs. and SS energy: 18.958 (S_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: 132 Temperature: 1.350000 Total energy: -777.961077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.961077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.653167 (E_RNA) where: Base-Base interactions energy: -569.781 where: short stacking energy: -222.150 Base-Backbone interact. energy: 1.185 local terms energy: -225.057238 where: bonds (distance) C4'-P energy: -42.924 bonds (distance) P-C4' energy: -50.142 flat angles C4'-P-C4' energy: -42.190 flat angles P-C4'-P energy: -27.045 tors. eta vs tors. theta energy: -62.756 Dist. restrs. and SS energy: 15.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -1120.647987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.647987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.670624 (E_RNA) where: Base-Base interactions energy: -811.243 where: short stacking energy: -344.297 Base-Backbone interact. energy: 0.996 local terms energy: -325.423627 where: bonds (distance) C4'-P energy: -61.180 bonds (distance) P-C4' energy: -62.897 flat angles C4'-P-C4' energy: -68.906 flat angles P-C4'-P energy: -39.483 tors. eta vs tors. theta energy: -92.957 Dist. restrs. and SS energy: 15.023 (S_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: 133 Temperature: 0.950000 Total energy: -1106.824955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.824955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.279121 (E_RNA) where: Base-Base interactions energy: -789.628 where: short stacking energy: -305.625 Base-Backbone interact. energy: -1.211 local terms energy: -331.439977 where: bonds (distance) C4'-P energy: -57.778 bonds (distance) P-C4' energy: -60.375 flat angles C4'-P-C4' energy: -68.255 flat angles P-C4'-P energy: -53.669 tors. eta vs tors. theta energy: -91.363 Dist. restrs. and SS energy: 15.454 (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: 133 Temperature: 1.000000 Total energy: -1080.911515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.911515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.546087 (E_RNA) where: Base-Base interactions energy: -784.843 where: short stacking energy: -310.524 Base-Backbone interact. energy: 7.466 local terms energy: -320.169160 where: bonds (distance) C4'-P energy: -59.279 bonds (distance) P-C4' energy: -53.996 flat angles C4'-P-C4' energy: -59.036 flat angles P-C4'-P energy: -52.859 tors. eta vs tors. theta energy: -95.000 Dist. restrs. and SS energy: 16.635 (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: 3 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -1080.847038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.847038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.990423 (E_RNA) where: Base-Base interactions energy: -800.325 where: short stacking energy: -321.061 Base-Backbone interact. energy: -0.915 local terms energy: -302.750242 where: bonds (distance) C4'-P energy: -55.246 bonds (distance) P-C4' energy: -54.935 flat angles C4'-P-C4' energy: -65.494 flat angles P-C4'-P energy: -38.910 tors. eta vs tors. theta energy: -88.166 Dist. restrs. and SS energy: 23.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -1047.400021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.400021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.669639 (E_RNA) where: Base-Base interactions energy: -773.882 where: short stacking energy: -314.031 Base-Backbone interact. energy: 0.741 local terms energy: -296.528523 where: bonds (distance) C4'-P energy: -52.192 bonds (distance) P-C4' energy: -47.238 flat angles C4'-P-C4' energy: -66.362 flat angles P-C4'-P energy: -39.617 tors. eta vs tors. theta energy: -91.120 Dist. restrs. and SS energy: 22.270 (S_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: 133 Temperature: 1.150000 Total energy: -992.668670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.668670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.462854 (E_RNA) where: Base-Base interactions energy: -736.670 where: short stacking energy: -276.194 Base-Backbone interact. energy: 4.190 local terms energy: -279.982523 where: bonds (distance) C4'-P energy: -44.651 bonds (distance) P-C4' energy: -53.055 flat angles C4'-P-C4' energy: -58.885 flat angles P-C4'-P energy: -36.033 tors. eta vs tors. theta energy: -87.359 Dist. restrs. and SS energy: 19.794 (S_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: 133 Temperature: 1.200000 Total energy: -962.228888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.228888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.484812 (E_RNA) where: Base-Base interactions energy: -726.126 where: short stacking energy: -283.522 Base-Backbone interact. energy: 2.671 local terms energy: -254.029891 where: bonds (distance) C4'-P energy: -45.515 bonds (distance) P-C4' energy: -32.980 flat angles C4'-P-C4' energy: -65.481 flat angles P-C4'-P energy: -36.438 tors. eta vs tors. theta energy: -73.615 Dist. restrs. and SS energy: 15.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -949.812353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.812353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.900876 (E_RNA) where: Base-Base interactions energy: -710.483 where: short stacking energy: -287.985 Base-Backbone interact. energy: 7.981 local terms energy: -262.398903 where: bonds (distance) C4'-P energy: -52.203 bonds (distance) P-C4' energy: -33.171 flat angles C4'-P-C4' energy: -55.484 flat angles P-C4'-P energy: -42.319 tors. eta vs tors. theta energy: -79.222 Dist. restrs. and SS energy: 15.089 (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: 2 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -847.635564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.635564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.169476 (E_RNA) where: Base-Base interactions energy: -620.948 where: short stacking energy: -246.744 Base-Backbone interact. energy: 6.525 local terms energy: -251.746494 where: bonds (distance) C4'-P energy: -50.839 bonds (distance) P-C4' energy: -45.382 flat angles C4'-P-C4' energy: -58.182 flat angles P-C4'-P energy: -35.820 tors. eta vs tors. theta energy: -61.524 Dist. restrs. and SS energy: 18.534 (S_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: 133 Temperature: 1.350000 Total energy: -791.183573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.183573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.225470 (E_RNA) where: Base-Base interactions energy: -566.410 where: short stacking energy: -233.402 Base-Backbone interact. energy: 3.743 local terms energy: -242.559104 where: bonds (distance) C4'-P energy: -54.380 bonds (distance) P-C4' energy: -50.938 flat angles C4'-P-C4' energy: -53.795 flat angles P-C4'-P energy: -29.814 tors. eta vs tors. theta energy: -53.632 Dist. restrs. and SS energy: 14.042 (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: 134 Temperature: 0.900000 Total energy: -1116.493904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.493904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.369074 (E_RNA) where: Base-Base interactions energy: -798.302 where: short stacking energy: -332.495 Base-Backbone interact. energy: 3.026 local terms energy: -334.093160 where: bonds (distance) C4'-P energy: -51.132 bonds (distance) P-C4' energy: -67.867 flat angles C4'-P-C4' energy: -66.691 flat angles P-C4'-P energy: -49.407 tors. eta vs tors. theta energy: -98.996 Dist. restrs. and SS energy: 12.875 (S_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: 134 Temperature: 0.950000 Total energy: -1099.916623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.916623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.757932 (E_RNA) where: Base-Base interactions energy: -794.744 where: short stacking energy: -315.967 Base-Backbone interact. energy: -2.271 local terms energy: -317.742970 where: bonds (distance) C4'-P energy: -58.604 bonds (distance) P-C4' energy: -55.414 flat angles C4'-P-C4' energy: -67.878 flat angles P-C4'-P energy: -39.362 tors. eta vs tors. theta energy: -96.484 Dist. restrs. and SS energy: 14.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -1092.748241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.748241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.751460 (E_RNA) where: Base-Base interactions energy: -821.586 where: short stacking energy: -332.653 Base-Backbone interact. energy: 5.240 local terms energy: -292.406039 where: bonds (distance) C4'-P energy: -48.636 bonds (distance) P-C4' energy: -45.989 flat angles C4'-P-C4' energy: -57.132 flat angles P-C4'-P energy: -45.356 tors. eta vs tors. theta energy: -95.293 Dist. restrs. and SS energy: 16.003 (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: 134 Temperature: 1.050000 Total energy: -1060.744703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.744703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.157033 (E_RNA) where: Base-Base interactions energy: -774.630 where: short stacking energy: -308.803 Base-Backbone interact. energy: 5.440 local terms energy: -313.967012 where: bonds (distance) C4'-P energy: -55.961 bonds (distance) P-C4' energy: -63.474 flat angles C4'-P-C4' energy: -66.399 flat angles P-C4'-P energy: -40.204 tors. eta vs tors. theta energy: -87.929 Dist. restrs. and SS energy: 22.412 (S_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: 134 Temperature: 1.100000 Total energy: -1031.366812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.366812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.111394 (E_RNA) where: Base-Base interactions energy: -747.057 where: short stacking energy: -299.709 Base-Backbone interact. energy: -0.621 local terms energy: -301.433381 where: bonds (distance) C4'-P energy: -47.498 bonds (distance) P-C4' energy: -52.880 flat angles C4'-P-C4' energy: -62.245 flat angles P-C4'-P energy: -45.301 tors. eta vs tors. theta energy: -93.509 Dist. restrs. and SS energy: 17.745 (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: 4 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -1013.080786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.080786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.325252 (E_RNA) where: Base-Base interactions energy: -755.065 where: short stacking energy: -303.438 Base-Backbone interact. energy: 3.501 local terms energy: -279.761228 where: bonds (distance) C4'-P energy: -48.530 bonds (distance) P-C4' energy: -35.574 flat angles C4'-P-C4' energy: -66.368 flat angles P-C4'-P energy: -42.998 tors. eta vs tors. theta energy: -86.290 Dist. restrs. and SS energy: 18.244 (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: 5 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -945.474976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.474976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.680694 (E_RNA) where: Base-Base interactions energy: -702.293 where: short stacking energy: -287.300 Base-Backbone interact. energy: 4.691 local terms energy: -260.079076 where: bonds (distance) C4'-P energy: -40.222 bonds (distance) P-C4' energy: -45.261 flat angles C4'-P-C4' energy: -56.275 flat angles P-C4'-P energy: -38.168 tors. eta vs tors. theta energy: -80.152 Dist. restrs. and SS energy: 12.206 (S_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: 134 Temperature: 1.250000 Total energy: -952.035802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.035802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.037761 (E_RNA) where: Base-Base interactions energy: -711.707 where: short stacking energy: -279.130 Base-Backbone interact. energy: 4.753 local terms energy: -263.083560 where: bonds (distance) C4'-P energy: -47.694 bonds (distance) P-C4' energy: -45.591 flat angles C4'-P-C4' energy: -54.828 flat angles P-C4'-P energy: -35.744 tors. eta vs tors. theta energy: -79.226 Dist. restrs. and SS energy: 18.002 (S_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: 134 Temperature: 1.300000 Total energy: -801.431267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.431267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.450463 (E_RNA) where: Base-Base interactions energy: -600.407 where: short stacking energy: -219.733 Base-Backbone interact. energy: 4.607 local terms energy: -220.650435 where: bonds (distance) C4'-P energy: -41.392 bonds (distance) P-C4' energy: -39.360 flat angles C4'-P-C4' energy: -62.189 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -51.614 Dist. restrs. and SS energy: 15.019 (S_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: 134 Temperature: 1.350000 Total energy: -757.153235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.153235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.507715 (E_RNA) where: Base-Base interactions energy: -539.520 where: short stacking energy: -207.265 Base-Backbone interact. energy: 0.337 local terms energy: -232.324562 where: bonds (distance) C4'-P energy: -64.713 bonds (distance) P-C4' energy: -31.563 flat angles C4'-P-C4' energy: -57.577 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -52.157 Dist. restrs. and SS energy: 14.354 (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: 8 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -1115.223659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.223659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.126360 (E_RNA) where: Base-Base interactions energy: -825.136 where: short stacking energy: -337.546 Base-Backbone interact. energy: 1.007 local terms energy: -306.997472 where: bonds (distance) C4'-P energy: -47.145 bonds (distance) P-C4' energy: -59.609 flat angles C4'-P-C4' energy: -65.958 flat angles P-C4'-P energy: -41.319 tors. eta vs tors. theta energy: -92.966 Dist. restrs. and SS energy: 15.903 (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: 135 Temperature: 0.950000 Total energy: -1104.116911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.116911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.905756 (E_RNA) where: Base-Base interactions energy: -804.276 where: short stacking energy: -313.105 Base-Backbone interact. energy: 3.414 local terms energy: -317.043311 where: bonds (distance) C4'-P energy: -55.799 bonds (distance) P-C4' energy: -57.229 flat angles C4'-P-C4' energy: -66.625 flat angles P-C4'-P energy: -44.788 tors. eta vs tors. theta energy: -92.602 Dist. restrs. and SS energy: 13.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -1078.494966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.494966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.270758 (E_RNA) where: Base-Base interactions energy: -787.347 where: short stacking energy: -326.355 Base-Backbone interact. energy: -0.096 local terms energy: -305.827581 where: bonds (distance) C4'-P energy: -56.852 bonds (distance) P-C4' energy: -59.867 flat angles C4'-P-C4' energy: -60.191 flat angles P-C4'-P energy: -36.969 tors. eta vs tors. theta energy: -91.948 Dist. restrs. and SS energy: 14.776 (S_DIST_RNA) chem. 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: -1072.635814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.635814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.598881 (E_RNA) where: Base-Base interactions energy: -788.094 where: short stacking energy: -314.846 Base-Backbone interact. energy: -2.151 local terms energy: -305.353457 where: bonds (distance) C4'-P energy: -49.446 bonds (distance) P-C4' energy: -58.983 flat angles C4'-P-C4' energy: -64.193 flat angles P-C4'-P energy: -40.951 tors. eta vs tors. theta energy: -91.781 Dist. restrs. and SS energy: 22.963 (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: 10 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -1030.313191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.313191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.131651 (E_RNA) where: Base-Base interactions energy: -739.216 where: short stacking energy: -289.359 Base-Backbone interact. energy: -1.037 local terms energy: -309.877865 where: bonds (distance) C4'-P energy: -54.579 bonds (distance) P-C4' energy: -65.463 flat angles C4'-P-C4' energy: -57.458 flat angles P-C4'-P energy: -44.314 tors. eta vs tors. theta energy: -88.064 Dist. restrs. and SS energy: 19.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -980.606642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.606642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.832666 (E_RNA) where: Base-Base interactions energy: -732.344 where: short stacking energy: -295.244 Base-Backbone interact. energy: -0.793 local terms energy: -267.696350 where: bonds (distance) C4'-P energy: -37.802 bonds (distance) P-C4' energy: -50.503 flat angles C4'-P-C4' energy: -59.009 flat angles P-C4'-P energy: -33.586 tors. eta vs tors. theta energy: -86.796 Dist. restrs. and SS energy: 20.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -925.418999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.418999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.886642 (E_RNA) where: Base-Base interactions energy: -671.914 where: short stacking energy: -265.927 Base-Backbone interact. energy: 5.240 local terms energy: -276.212725 where: bonds (distance) C4'-P energy: -46.415 bonds (distance) P-C4' energy: -54.241 flat angles C4'-P-C4' energy: -63.109 flat angles P-C4'-P energy: -33.409 tors. eta vs tors. theta energy: -79.038 Dist. restrs. and SS energy: 17.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -957.547510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.547510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.209642 (E_RNA) where: Base-Base interactions energy: -720.317 where: short stacking energy: -281.906 Base-Backbone interact. energy: 7.274 local terms energy: -257.166822 where: bonds (distance) C4'-P energy: -24.814 bonds (distance) P-C4' energy: -53.957 flat angles C4'-P-C4' energy: -54.343 flat angles P-C4'-P energy: -38.534 tors. eta vs tors. theta energy: -85.519 Dist. restrs. and SS energy: 12.662 (S_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: 135 Temperature: 1.300000 Total energy: -881.231153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.231153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.483207 (E_RNA) where: Base-Base interactions energy: -647.625 where: short stacking energy: -249.295 Base-Backbone interact. energy: 3.966 local terms energy: -256.824557 where: bonds (distance) C4'-P energy: -36.132 bonds (distance) P-C4' energy: -52.451 flat angles C4'-P-C4' energy: -63.844 flat angles P-C4'-P energy: -38.321 tors. eta vs tors. theta energy: -66.077 Dist. restrs. and SS energy: 19.252 (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: 6 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -732.664057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.664057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.444575 (E_RNA) where: Base-Base interactions energy: -539.783 where: short stacking energy: -213.056 Base-Backbone interact. energy: -1.334 local terms energy: -201.327028 where: bonds (distance) C4'-P energy: -43.207 bonds (distance) P-C4' energy: -53.062 flat angles C4'-P-C4' energy: -37.267 flat angles P-C4'-P energy: -20.000 tors. eta vs tors. theta energy: -47.791 Dist. restrs. and SS energy: 9.781 (S_DIST_RNA) chem. 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: -1114.881802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.881802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.750541 (E_RNA) where: Base-Base interactions energy: -798.606 where: short stacking energy: -319.860 Base-Backbone interact. energy: -0.981 local terms energy: -331.163095 where: bonds (distance) C4'-P energy: -59.804 bonds (distance) P-C4' energy: -64.506 flat angles C4'-P-C4' energy: -67.992 flat angles P-C4'-P energy: -46.614 tors. eta vs tors. theta energy: -92.247 Dist. restrs. and SS energy: 15.869 (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: 136 Temperature: 0.950000 Total energy: -1100.821235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.821235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.365986 (E_RNA) where: Base-Base interactions energy: -802.007 where: short stacking energy: -324.321 Base-Backbone interact. energy: 1.042 local terms energy: -316.400818 where: bonds (distance) C4'-P energy: -66.419 bonds (distance) P-C4' energy: -53.109 flat angles C4'-P-C4' energy: -63.621 flat angles P-C4'-P energy: -39.919 tors. eta vs tors. theta energy: -93.333 Dist. restrs. and SS energy: 16.545 (S_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: 136 Temperature: 1.000000 Total energy: -1090.573665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.573665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.035558 (E_RNA) where: Base-Base interactions energy: -806.218 where: short stacking energy: -324.780 Base-Backbone interact. energy: 5.070 local terms energy: -305.887677 where: bonds (distance) C4'-P energy: -51.804 bonds (distance) P-C4' energy: -52.703 flat angles C4'-P-C4' energy: -65.430 flat angles P-C4'-P energy: -44.374 tors. eta vs tors. theta energy: -91.578 Dist. restrs. and SS energy: 16.462 (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: 136 Temperature: 1.050000 Total energy: -1074.901538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.901538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.515741 (E_RNA) where: Base-Base interactions energy: -792.449 where: short stacking energy: -334.658 Base-Backbone interact. energy: 2.225 local terms energy: -308.292464 where: bonds (distance) C4'-P energy: -65.436 bonds (distance) P-C4' energy: -46.022 flat angles C4'-P-C4' energy: -61.770 flat angles P-C4'-P energy: -39.507 tors. eta vs tors. theta energy: -95.557 Dist. restrs. and SS energy: 23.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -1011.656436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.656436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.825822 (E_RNA) where: Base-Base interactions energy: -752.589 where: short stacking energy: -305.480 Base-Backbone interact. energy: -0.657 local terms energy: -282.579975 where: bonds (distance) C4'-P energy: -40.687 bonds (distance) P-C4' energy: -50.072 flat angles C4'-P-C4' energy: -64.054 flat angles P-C4'-P energy: -42.303 tors. eta vs tors. theta energy: -85.465 Dist. restrs. and SS energy: 24.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -1006.233994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.233994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.506602 (E_RNA) where: Base-Base interactions energy: -745.551 where: short stacking energy: -283.923 Base-Backbone interact. energy: 4.524 local terms energy: -287.479350 where: bonds (distance) C4'-P energy: -57.335 bonds (distance) P-C4' energy: -46.882 flat angles C4'-P-C4' energy: -52.686 flat angles P-C4'-P energy: -47.074 tors. eta vs tors. theta energy: -83.503 Dist. restrs. and SS energy: 22.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -940.926872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.926872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.790000 (E_RNA) where: Base-Base interactions energy: -699.897 where: short stacking energy: -275.635 Base-Backbone interact. energy: 5.626 local terms energy: -261.519182 where: bonds (distance) C4'-P energy: -41.829 bonds (distance) P-C4' energy: -52.255 flat angles C4'-P-C4' energy: -50.187 flat angles P-C4'-P energy: -38.361 tors. eta vs tors. theta energy: -78.887 Dist. restrs. and SS energy: 14.863 (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: 9 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -954.954751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.954751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.713044 (E_RNA) where: Base-Base interactions energy: -719.111 where: short stacking energy: -284.720 Base-Backbone interact. energy: 3.955 local terms energy: -258.557689 where: bonds (distance) C4'-P energy: -43.174 bonds (distance) P-C4' energy: -43.807 flat angles C4'-P-C4' energy: -58.621 flat angles P-C4'-P energy: -32.904 tors. eta vs tors. theta energy: -80.053 Dist. restrs. and SS energy: 18.758 (S_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: 136 Temperature: 1.300000 Total energy: -851.150037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.150037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.244542 (E_RNA) where: Base-Base interactions energy: -623.180 where: short stacking energy: -246.787 Base-Backbone interact. energy: 5.091 local terms energy: -253.156057 where: bonds (distance) C4'-P energy: -49.018 bonds (distance) P-C4' energy: -51.081 flat angles C4'-P-C4' energy: -52.053 flat angles P-C4'-P energy: -33.432 tors. eta vs tors. theta energy: -67.573 Dist. restrs. and SS energy: 20.095 (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: 6 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -721.348577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.348577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.046419 (E_RNA) where: Base-Base interactions energy: -530.169 where: short stacking energy: -214.904 Base-Backbone interact. energy: 0.586 local terms energy: -212.463119 where: bonds (distance) C4'-P energy: -30.361 bonds (distance) P-C4' energy: -45.823 flat angles C4'-P-C4' energy: -50.930 flat angles P-C4'-P energy: -28.935 tors. eta vs tors. theta energy: -56.415 Dist. restrs. and SS energy: 20.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -1109.196212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.196212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.805184 (E_RNA) where: Base-Base interactions energy: -797.452 where: short stacking energy: -326.202 Base-Backbone interact. energy: 2.025 local terms energy: -329.378070 where: bonds (distance) C4'-P energy: -62.571 bonds (distance) P-C4' energy: -61.971 flat angles C4'-P-C4' energy: -65.898 flat angles P-C4'-P energy: -49.103 tors. eta vs tors. theta energy: -89.835 Dist. restrs. and SS energy: 15.609 (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: 137 Temperature: 0.950000 Total energy: -1112.848219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.848219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.806992 (E_RNA) where: Base-Base interactions energy: -820.683 where: short stacking energy: -338.151 Base-Backbone interact. energy: -0.606 local terms energy: -306.517332 where: bonds (distance) C4'-P energy: -56.870 bonds (distance) P-C4' energy: -50.523 flat angles C4'-P-C4' energy: -62.613 flat angles P-C4'-P energy: -38.901 tors. eta vs tors. theta energy: -97.610 Dist. restrs. and SS energy: 14.959 (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: 7 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -1089.717672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.717672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.949097 (E_RNA) where: Base-Base interactions energy: -805.976 where: short stacking energy: -313.189 Base-Backbone interact. energy: 4.229 local terms energy: -304.202224 where: bonds (distance) C4'-P energy: -57.160 bonds (distance) P-C4' energy: -53.283 flat angles C4'-P-C4' energy: -61.655 flat angles P-C4'-P energy: -40.764 tors. eta vs tors. theta energy: -91.340 Dist. restrs. and SS energy: 16.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -1063.519057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.519057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.884929 (E_RNA) where: Base-Base interactions energy: -786.526 where: short stacking energy: -303.639 Base-Backbone interact. energy: 4.971 local terms energy: -301.329741 where: bonds (distance) C4'-P energy: -57.758 bonds (distance) P-C4' energy: -47.199 flat angles C4'-P-C4' energy: -60.714 flat angles P-C4'-P energy: -44.945 tors. eta vs tors. theta energy: -90.715 Dist. restrs. and SS energy: 19.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -1047.775998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.775998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.716873 (E_RNA) where: Base-Base interactions energy: -791.477 where: short stacking energy: -324.797 Base-Backbone interact. energy: 1.053 local terms energy: -281.292531 where: bonds (distance) C4'-P energy: -39.182 bonds (distance) P-C4' energy: -49.921 flat angles C4'-P-C4' energy: -64.410 flat angles P-C4'-P energy: -35.943 tors. eta vs tors. theta energy: -91.837 Dist. restrs. and SS energy: 23.941 (S_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: 137 Temperature: 1.150000 Total energy: -983.936719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.936719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.758039 (E_RNA) where: Base-Base interactions energy: -724.331 where: short stacking energy: -304.786 Base-Backbone interact. energy: 6.996 local terms energy: -282.423309 where: bonds (distance) C4'-P energy: -56.251 bonds (distance) P-C4' energy: -41.219 flat angles C4'-P-C4' energy: -55.883 flat angles P-C4'-P energy: -43.491 tors. eta vs tors. theta energy: -85.580 Dist. restrs. and SS energy: 15.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -1017.113652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.113652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.993674 (E_RNA) where: Base-Base interactions energy: -757.808 where: short stacking energy: -298.783 Base-Backbone interact. energy: 7.131 local terms energy: -288.317385 where: bonds (distance) C4'-P energy: -57.779 bonds (distance) P-C4' energy: -49.260 flat angles C4'-P-C4' energy: -57.234 flat angles P-C4'-P energy: -39.395 tors. eta vs tors. theta energy: -84.650 Dist. restrs. and SS energy: 21.880 (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: 9 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -942.509266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.509266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.790723 (E_RNA) where: Base-Base interactions energy: -717.821 where: short stacking energy: -268.510 Base-Backbone interact. energy: -0.022 local terms energy: -240.948063 where: bonds (distance) C4'-P energy: -34.821 bonds (distance) P-C4' energy: -40.608 flat angles C4'-P-C4' energy: -57.424 flat angles P-C4'-P energy: -35.967 tors. eta vs tors. theta energy: -72.127 Dist. restrs. and SS energy: 16.281 (S_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: 137 Temperature: 1.300000 Total energy: -852.333985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.333985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.121886 (E_RNA) where: Base-Base interactions energy: -647.568 where: short stacking energy: -246.642 Base-Backbone interact. energy: 4.190 local terms energy: -230.744129 where: bonds (distance) C4'-P energy: -34.665 bonds (distance) P-C4' energy: -42.584 flat angles C4'-P-C4' energy: -48.395 flat angles P-C4'-P energy: -39.374 tors. eta vs tors. theta energy: -65.726 Dist. restrs. and SS energy: 21.788 (S_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: 137 Temperature: 1.350000 Total energy: -723.720336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.720336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.239656 (E_RNA) where: Base-Base interactions energy: -518.819 where: short stacking energy: -201.594 Base-Backbone interact. energy: -0.295 local terms energy: -218.125323 where: bonds (distance) C4'-P energy: -31.811 bonds (distance) P-C4' energy: -42.355 flat angles C4'-P-C4' energy: -51.616 flat angles P-C4'-P energy: -38.935 tors. eta vs tors. theta energy: -53.409 Dist. restrs. and SS energy: 13.519 (S_DIST_RNA) chem. 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: -1126.635142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.635142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.858741 (E_RNA) where: Base-Base interactions energy: -805.379 where: short stacking energy: -334.390 Base-Backbone interact. energy: -1.653 local terms energy: -334.826466 where: bonds (distance) C4'-P energy: -59.937 bonds (distance) P-C4' energy: -59.960 flat angles C4'-P-C4' energy: -70.651 flat angles P-C4'-P energy: -47.599 tors. eta vs tors. theta energy: -96.680 Dist. restrs. and SS energy: 15.224 (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: 138 Temperature: 0.950000 Total energy: -1103.140089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.140089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.871499 (E_RNA) where: Base-Base interactions energy: -803.839 where: short stacking energy: -326.823 Base-Backbone interact. energy: 0.159 local terms energy: -316.190565 where: bonds (distance) C4'-P energy: -51.846 bonds (distance) P-C4' energy: -57.859 flat angles C4'-P-C4' energy: -69.656 flat angles P-C4'-P energy: -48.070 tors. eta vs tors. theta energy: -88.761 Dist. restrs. and SS energy: 16.731 (S_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: 138 Temperature: 1.000000 Total energy: -1085.176012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.176012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.088988 (E_RNA) where: Base-Base interactions energy: -798.170 where: short stacking energy: -314.593 Base-Backbone interact. energy: 8.959 local terms energy: -307.877709 where: bonds (distance) C4'-P energy: -43.568 bonds (distance) P-C4' energy: -55.729 flat angles C4'-P-C4' energy: -66.502 flat angles P-C4'-P energy: -48.780 tors. eta vs tors. theta energy: -93.299 Dist. restrs. and SS energy: 11.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -1064.165334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.165334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.429099 (E_RNA) where: Base-Base interactions energy: -774.835 where: short stacking energy: -309.546 Base-Backbone interact. energy: -1.215 local terms energy: -308.379410 where: bonds (distance) C4'-P energy: -52.754 bonds (distance) P-C4' energy: -50.343 flat angles C4'-P-C4' energy: -61.041 flat angles P-C4'-P energy: -51.097 tors. eta vs tors. theta energy: -93.145 Dist. restrs. and SS energy: 20.264 (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: 138 Temperature: 1.100000 Total energy: -1000.795028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.795028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.151541 (E_RNA) where: Base-Base interactions energy: -738.950 where: short stacking energy: -293.744 Base-Backbone interact. energy: 6.171 local terms energy: -284.373187 where: bonds (distance) C4'-P energy: -53.741 bonds (distance) P-C4' energy: -51.213 flat angles C4'-P-C4' energy: -55.167 flat angles P-C4'-P energy: -45.488 tors. eta vs tors. theta energy: -78.764 Dist. restrs. and SS energy: 16.357 (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: 138 Temperature: 1.150000 Total energy: -1028.359798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.359798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.820288 (E_RNA) where: Base-Base interactions energy: -761.196 where: short stacking energy: -296.119 Base-Backbone interact. energy: 0.250 local terms energy: -289.874580 where: bonds (distance) C4'-P energy: -47.684 bonds (distance) P-C4' energy: -64.340 flat angles C4'-P-C4' energy: -57.075 flat angles P-C4'-P energy: -33.572 tors. eta vs tors. theta energy: -87.202 Dist. restrs. and SS energy: 22.460 (S_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: 138 Temperature: 1.200000 Total energy: -1002.845184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.845184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.413816 (E_RNA) where: Base-Base interactions energy: -739.563 where: short stacking energy: -305.852 Base-Backbone interact. energy: 0.790 local terms energy: -284.641598 where: bonds (distance) C4'-P energy: -44.892 bonds (distance) P-C4' energy: -40.191 flat angles C4'-P-C4' energy: -62.906 flat angles P-C4'-P energy: -44.081 tors. eta vs tors. theta energy: -92.572 Dist. restrs. and SS energy: 20.569 (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: 9 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -962.514996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.514996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.725084 (E_RNA) where: Base-Base interactions energy: -695.651 where: short stacking energy: -281.461 Base-Backbone interact. energy: -0.118 local terms energy: -280.955888 where: bonds (distance) C4'-P energy: -46.759 bonds (distance) P-C4' energy: -52.420 flat angles C4'-P-C4' energy: -55.625 flat angles P-C4'-P energy: -42.945 tors. eta vs tors. theta energy: -83.207 Dist. restrs. and SS energy: 14.210 (S_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: 138 Temperature: 1.300000 Total energy: -859.345661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.345661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.053441 (E_RNA) where: Base-Base interactions energy: -643.879 where: short stacking energy: -245.720 Base-Backbone interact. energy: 3.065 local terms energy: -234.240037 where: bonds (distance) C4'-P energy: -51.156 bonds (distance) P-C4' energy: -40.382 flat angles C4'-P-C4' energy: -37.362 flat angles P-C4'-P energy: -40.913 tors. eta vs tors. theta energy: -64.428 Dist. restrs. and SS energy: 15.708 (S_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: 138 Temperature: 1.350000 Total energy: -690.176203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.176203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.488548 (E_RNA) where: Base-Base interactions energy: -497.919 where: short stacking energy: -191.232 Base-Backbone interact. energy: 2.508 local terms energy: -212.077541 where: bonds (distance) C4'-P energy: -43.821 bonds (distance) P-C4' energy: -50.055 flat angles C4'-P-C4' energy: -46.871 flat angles P-C4'-P energy: -32.180 tors. eta vs tors. theta energy: -39.150 Dist. restrs. and SS energy: 17.312 (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: 139 Temperature: 0.900000 Total energy: -1112.985048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.985048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.780859 (E_RNA) where: Base-Base interactions energy: -807.371 where: short stacking energy: -321.850 Base-Backbone interact. energy: 0.004 local terms energy: -321.413672 where: bonds (distance) C4'-P energy: -55.317 bonds (distance) P-C4' energy: -61.899 flat angles C4'-P-C4' energy: -65.094 flat angles P-C4'-P energy: -43.720 tors. eta vs tors. theta energy: -95.383 Dist. restrs. and SS energy: 15.796 (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: 1 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -1095.552907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.552907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.721341 (E_RNA) where: Base-Base interactions energy: -803.772 where: short stacking energy: -328.011 Base-Backbone interact. energy: -2.400 local terms energy: -305.549556 where: bonds (distance) C4'-P energy: -49.505 bonds (distance) P-C4' energy: -49.391 flat angles C4'-P-C4' energy: -70.304 flat angles P-C4'-P energy: -45.300 tors. eta vs tors. theta energy: -91.050 Dist. restrs. and SS energy: 16.168 (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: 7 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -1079.007157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.007157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.853177 (E_RNA) where: Base-Base interactions energy: -808.848 where: short stacking energy: -324.695 Base-Backbone interact. energy: 6.581 local terms energy: -295.586418 where: bonds (distance) C4'-P energy: -52.896 bonds (distance) P-C4' energy: -45.716 flat angles C4'-P-C4' energy: -61.824 flat angles P-C4'-P energy: -50.271 tors. eta vs tors. theta energy: -84.880 Dist. restrs. and SS energy: 18.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -1071.941738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.941738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.039392 (E_RNA) where: Base-Base interactions energy: -779.588 where: short stacking energy: -312.363 Base-Backbone interact. energy: 1.592 local terms energy: -314.043453 where: bonds (distance) C4'-P energy: -59.148 bonds (distance) P-C4' energy: -54.593 flat angles C4'-P-C4' energy: -62.067 flat angles P-C4'-P energy: -48.837 tors. eta vs tors. theta energy: -89.398 Dist. restrs. and SS energy: 20.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -1019.135596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.135596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.031041 (E_RNA) where: Base-Base interactions energy: -763.039 where: short stacking energy: -301.533 Base-Backbone interact. energy: 4.667 local terms energy: -277.659795 where: bonds (distance) C4'-P energy: -44.693 bonds (distance) P-C4' energy: -42.008 flat angles C4'-P-C4' energy: -58.726 flat angles P-C4'-P energy: -42.074 tors. eta vs tors. theta energy: -90.160 Dist. restrs. and SS energy: 16.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -1019.153932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.153932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.990904 (E_RNA) where: Base-Base interactions energy: -754.830 where: short stacking energy: -297.505 Base-Backbone interact. energy: 0.293 local terms energy: -286.453624 where: bonds (distance) C4'-P energy: -54.564 bonds (distance) P-C4' energy: -43.378 flat angles C4'-P-C4' energy: -61.370 flat angles P-C4'-P energy: -37.314 tors. eta vs tors. theta energy: -89.827 Dist. restrs. and SS energy: 21.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -999.520303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.520303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.460858 (E_RNA) where: Base-Base interactions energy: -746.561 where: short stacking energy: -296.671 Base-Backbone interact. energy: -0.292 local terms energy: -276.608064 where: bonds (distance) C4'-P energy: -51.531 bonds (distance) P-C4' energy: -50.802 flat angles C4'-P-C4' energy: -51.144 flat angles P-C4'-P energy: -35.792 tors. eta vs tors. theta energy: -87.339 Dist. restrs. and SS energy: 23.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -883.616314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.616314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.687821 (E_RNA) where: Base-Base interactions energy: -639.947 where: short stacking energy: -256.538 Base-Backbone interact. energy: -0.412 local terms energy: -260.328523 where: bonds (distance) C4'-P energy: -43.368 bonds (distance) P-C4' energy: -46.783 flat angles C4'-P-C4' energy: -56.944 flat angles P-C4'-P energy: -37.903 tors. eta vs tors. theta energy: -75.331 Dist. restrs. and SS energy: 17.072 (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: 139 Temperature: 1.300000 Total energy: -962.809980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.809980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.872172 (E_RNA) where: Base-Base interactions energy: -702.436 where: short stacking energy: -276.777 Base-Backbone interact. energy: 6.531 local terms energy: -278.966326 where: bonds (distance) C4'-P energy: -52.484 bonds (distance) P-C4' energy: -49.220 flat angles C4'-P-C4' energy: -59.219 flat angles P-C4'-P energy: -35.616 tors. eta vs tors. theta energy: -82.427 Dist. restrs. and SS energy: 12.062 (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: 6 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -709.352143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.352143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.554572 (E_RNA) where: Base-Base interactions energy: -499.602 where: short stacking energy: -214.093 Base-Backbone interact. energy: 0.895 local terms energy: -228.847210 where: bonds (distance) C4'-P energy: -45.432 bonds (distance) P-C4' energy: -39.260 flat angles C4'-P-C4' energy: -57.857 flat angles P-C4'-P energy: -31.015 tors. eta vs tors. theta energy: -55.283 Dist. restrs. and SS energy: 18.202 (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: 1 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -1106.878248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.878248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.891208 (E_RNA) where: Base-Base interactions energy: -813.220 where: short stacking energy: -321.961 Base-Backbone interact. energy: 6.852 local terms energy: -314.523135 where: bonds (distance) C4'-P energy: -52.819 bonds (distance) P-C4' energy: -55.394 flat angles C4'-P-C4' energy: -66.613 flat angles P-C4'-P energy: -51.139 tors. eta vs tors. theta energy: -88.558 Dist. restrs. and SS energy: 14.013 (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: 140 Temperature: 0.950000 Total energy: -1107.217743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.217743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.411753 (E_RNA) where: Base-Base interactions energy: -803.523 where: short stacking energy: -335.639 Base-Backbone interact. energy: 1.622 local terms energy: -319.510733 where: bonds (distance) C4'-P energy: -58.435 bonds (distance) P-C4' energy: -61.095 flat angles C4'-P-C4' energy: -61.973 flat angles P-C4'-P energy: -48.232 tors. eta vs tors. theta energy: -89.776 Dist. restrs. and SS energy: 14.194 (S_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: 140 Temperature: 1.000000 Total energy: -1066.865176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.865176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.065636 (E_RNA) where: Base-Base interactions energy: -783.584 where: short stacking energy: -310.224 Base-Backbone interact. energy: 6.201 local terms energy: -306.682944 where: bonds (distance) C4'-P energy: -58.554 bonds (distance) P-C4' energy: -57.256 flat angles C4'-P-C4' energy: -62.670 flat angles P-C4'-P energy: -44.360 tors. eta vs tors. theta energy: -83.842 Dist. restrs. and SS energy: 17.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -1064.571787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.571787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.712333 (E_RNA) where: Base-Base interactions energy: -776.644 where: short stacking energy: -313.403 Base-Backbone interact. energy: -0.911 local terms energy: -307.157208 where: bonds (distance) C4'-P energy: -55.515 bonds (distance) P-C4' energy: -55.396 flat angles C4'-P-C4' energy: -66.956 flat angles P-C4'-P energy: -42.241 tors. eta vs tors. theta energy: -87.050 Dist. restrs. and SS energy: 20.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -1045.157528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.157528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.492164 (E_RNA) where: Base-Base interactions energy: -783.070 where: short stacking energy: -307.483 Base-Backbone interact. energy: 4.647 local terms energy: -285.069371 where: bonds (distance) C4'-P energy: -47.835 bonds (distance) P-C4' energy: -52.312 flat angles C4'-P-C4' energy: -61.171 flat angles P-C4'-P energy: -35.139 tors. eta vs tors. theta energy: -88.613 Dist. restrs. and SS energy: 18.335 (S_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: 140 Temperature: 1.150000 Total energy: -976.696781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.696781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.174290 (E_RNA) where: Base-Base interactions energy: -730.860 where: short stacking energy: -288.790 Base-Backbone interact. energy: 5.924 local terms energy: -265.238059 where: bonds (distance) C4'-P energy: -56.145 bonds (distance) P-C4' energy: -52.198 flat angles C4'-P-C4' energy: -51.066 flat angles P-C4'-P energy: -27.240 tors. eta vs tors. theta energy: -78.589 Dist. restrs. and SS energy: 13.478 (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: 4 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -1004.614248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.614248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.971890 (E_RNA) where: Base-Base interactions energy: -754.273 where: short stacking energy: -296.271 Base-Backbone interact. energy: 0.778 local terms energy: -271.477379 where: bonds (distance) C4'-P energy: -44.538 bonds (distance) P-C4' energy: -43.836 flat angles C4'-P-C4' energy: -57.850 flat angles P-C4'-P energy: -39.972 tors. eta vs tors. theta energy: -85.281 Dist. restrs. and SS energy: 20.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -886.782448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.782448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.810827 (E_RNA) where: Base-Base interactions energy: -649.198 where: short stacking energy: -241.638 Base-Backbone interact. energy: 0.101 local terms energy: -252.714595 where: bonds (distance) C4'-P energy: -46.306 bonds (distance) P-C4' energy: -54.931 flat angles C4'-P-C4' energy: -52.125 flat angles P-C4'-P energy: -32.439 tors. eta vs tors. theta energy: -66.913 Dist. restrs. and SS energy: 15.028 (S_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: 140 Temperature: 1.300000 Total energy: -1001.358473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.358473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.895412 (E_RNA) where: Base-Base interactions energy: -734.555 where: short stacking energy: -297.177 Base-Backbone interact. energy: 5.643 local terms energy: -285.983441 where: bonds (distance) C4'-P energy: -47.918 bonds (distance) P-C4' energy: -58.390 flat angles C4'-P-C4' energy: -58.351 flat angles P-C4'-P energy: -34.692 tors. eta vs tors. theta energy: -86.633 Dist. restrs. and SS energy: 13.537 (S_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: 140 Temperature: 1.350000 Total energy: -730.441128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.441128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.106940 (E_RNA) where: Base-Base interactions energy: -520.122 where: short stacking energy: -211.916 Base-Backbone interact. energy: -0.892 local terms energy: -226.093208 where: bonds (distance) C4'-P energy: -54.539 bonds (distance) P-C4' energy: -49.776 flat angles C4'-P-C4' energy: -39.261 flat angles P-C4'-P energy: -25.850 tors. eta vs tors. theta energy: -56.668 Dist. restrs. and SS energy: 16.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -1120.987298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.987298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.795719 (E_RNA) where: Base-Base interactions energy: -822.041 where: short stacking energy: -330.149 Base-Backbone interact. energy: 5.319 local terms energy: -318.073663 where: bonds (distance) C4'-P energy: -59.270 bonds (distance) P-C4' energy: -49.341 flat angles C4'-P-C4' energy: -68.219 flat angles P-C4'-P energy: -43.119 tors. eta vs tors. theta energy: -98.124 Dist. restrs. and SS energy: 13.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -1089.687933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.687933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.266053 (E_RNA) where: Base-Base interactions energy: -794.714 where: short stacking energy: -319.134 Base-Backbone interact. energy: 0.593 local terms energy: -308.144139 where: bonds (distance) C4'-P energy: -53.801 bonds (distance) P-C4' energy: -62.497 flat angles C4'-P-C4' energy: -58.970 flat angles P-C4'-P energy: -37.670 tors. eta vs tors. theta energy: -95.207 Dist. restrs. and SS energy: 12.578 (S_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: 141 Temperature: 1.000000 Total energy: -1075.056254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.056254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.986557 (E_RNA) where: Base-Base interactions energy: -780.849 where: short stacking energy: -317.877 Base-Backbone interact. energy: -1.047 local terms energy: -309.089882 where: bonds (distance) C4'-P energy: -52.457 bonds (distance) P-C4' energy: -57.139 flat angles C4'-P-C4' energy: -64.542 flat angles P-C4'-P energy: -48.248 tors. eta vs tors. theta energy: -86.704 Dist. restrs. and SS energy: 15.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -1048.326648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.326648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.323517 (E_RNA) where: Base-Base interactions energy: -766.638 where: short stacking energy: -310.908 Base-Backbone interact. energy: 1.284 local terms energy: -304.969621 where: bonds (distance) C4'-P energy: -58.006 bonds (distance) P-C4' energy: -57.815 flat angles C4'-P-C4' energy: -59.213 flat angles P-C4'-P energy: -41.202 tors. eta vs tors. theta energy: -88.734 Dist. restrs. and SS energy: 21.997 (S_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: 141 Temperature: 1.100000 Total energy: -1030.790191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.790191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.645244 (E_RNA) where: Base-Base interactions energy: -763.393 where: short stacking energy: -299.192 Base-Backbone interact. energy: -0.184 local terms energy: -286.068124 where: bonds (distance) C4'-P energy: -53.233 bonds (distance) P-C4' energy: -56.193 flat angles C4'-P-C4' energy: -60.349 flat angles P-C4'-P energy: -29.896 tors. eta vs tors. theta energy: -86.398 Dist. restrs. and SS energy: 18.855 (S_DIST_RNA) chem. 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: -990.030191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.030191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.582198 (E_RNA) where: Base-Base interactions energy: -728.610 where: short stacking energy: -286.154 Base-Backbone interact. energy: 2.306 local terms energy: -285.278345 where: bonds (distance) C4'-P energy: -53.324 bonds (distance) P-C4' energy: -44.387 flat angles C4'-P-C4' energy: -56.957 flat angles P-C4'-P energy: -45.782 tors. eta vs tors. theta energy: -84.828 Dist. restrs. and SS energy: 21.552 (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: 5 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -960.754488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.754488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.552450 (E_RNA) where: Base-Base interactions energy: -692.806 where: short stacking energy: -279.050 Base-Backbone interact. energy: 4.435 local terms energy: -287.181436 where: bonds (distance) C4'-P energy: -51.454 bonds (distance) P-C4' energy: -44.180 flat angles C4'-P-C4' energy: -56.273 flat angles P-C4'-P energy: -47.108 tors. eta vs tors. theta energy: -88.166 Dist. restrs. and SS energy: 14.798 (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: 9 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -977.788540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.788540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.114548 (E_RNA) where: Base-Base interactions energy: -719.815 where: short stacking energy: -277.134 Base-Backbone interact. energy: 0.998 local terms energy: -275.297545 where: bonds (distance) C4'-P energy: -49.373 bonds (distance) P-C4' energy: -54.451 flat angles C4'-P-C4' energy: -51.848 flat angles P-C4'-P energy: -37.197 tors. eta vs tors. theta energy: -82.428 Dist. restrs. and SS energy: 16.326 (S_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: 141 Temperature: 1.300000 Total energy: -845.724096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.724096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.200564 (E_RNA) where: Base-Base interactions energy: -633.973 where: short stacking energy: -255.696 Base-Backbone interact. energy: 0.514 local terms energy: -232.741233 where: bonds (distance) C4'-P energy: -38.538 bonds (distance) P-C4' energy: -36.359 flat angles C4'-P-C4' energy: -48.751 flat angles P-C4'-P energy: -40.728 tors. eta vs tors. theta energy: -68.365 Dist. restrs. and SS energy: 20.476 (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: 6 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -692.829572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.829572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.465300 (E_RNA) where: Base-Base interactions energy: -503.104 where: short stacking energy: -192.354 Base-Backbone interact. energy: 3.385 local terms energy: -215.746087 where: bonds (distance) C4'-P energy: -48.633 bonds (distance) P-C4' energy: -52.417 flat angles C4'-P-C4' energy: -40.942 flat angles P-C4'-P energy: -27.838 tors. eta vs tors. theta energy: -45.917 Dist. restrs. and SS energy: 22.636 (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: 1 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -1120.213650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.213650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.282808 (E_RNA) where: Base-Base interactions energy: -817.153 where: short stacking energy: -336.182 Base-Backbone interact. energy: -1.058 local terms energy: -316.072043 where: bonds (distance) C4'-P energy: -60.266 bonds (distance) P-C4' energy: -54.021 flat angles C4'-P-C4' energy: -61.673 flat angles P-C4'-P energy: -44.622 tors. eta vs tors. theta energy: -95.490 Dist. restrs. and SS energy: 14.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -1093.515627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.515627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.759069 (E_RNA) where: Base-Base interactions energy: -796.988 where: short stacking energy: -317.696 Base-Backbone interact. energy: 3.843 local terms energy: -315.614559 where: bonds (distance) C4'-P energy: -61.135 bonds (distance) P-C4' energy: -57.413 flat angles C4'-P-C4' energy: -61.772 flat angles P-C4'-P energy: -44.996 tors. eta vs tors. theta energy: -90.299 Dist. restrs. and SS energy: 15.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -1081.246310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.246310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.375421 (E_RNA) where: Base-Base interactions energy: -786.882 where: short stacking energy: -317.872 Base-Backbone interact. energy: 3.114 local terms energy: -313.607590 where: bonds (distance) C4'-P energy: -49.881 bonds (distance) P-C4' energy: -55.894 flat angles C4'-P-C4' energy: -67.841 flat angles P-C4'-P energy: -43.095 tors. eta vs tors. theta energy: -96.897 Dist. restrs. and SS energy: 16.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -1075.394857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.394857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.516368 (E_RNA) where: Base-Base interactions energy: -783.260 where: short stacking energy: -301.497 Base-Backbone interact. energy: 5.184 local terms energy: -317.439936 where: bonds (distance) C4'-P energy: -51.985 bonds (distance) P-C4' energy: -61.295 flat angles C4'-P-C4' energy: -63.757 flat angles P-C4'-P energy: -46.850 tors. eta vs tors. theta energy: -93.553 Dist. restrs. and SS energy: 20.122 (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: 3 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -1055.576562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.576562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.485390 (E_RNA) where: Base-Base interactions energy: -756.247 where: short stacking energy: -314.299 Base-Backbone interact. energy: 0.628 local terms energy: -319.866476 where: bonds (distance) C4'-P energy: -53.328 bonds (distance) P-C4' energy: -57.322 flat angles C4'-P-C4' energy: -68.430 flat angles P-C4'-P energy: -46.015 tors. eta vs tors. theta energy: -94.772 Dist. restrs. and SS energy: 19.909 (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: 4 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -997.090984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.090984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.046385 (E_RNA) where: Base-Base interactions energy: -724.183 where: short stacking energy: -284.847 Base-Backbone interact. energy: -1.160 local terms energy: -291.702536 where: bonds (distance) C4'-P energy: -58.152 bonds (distance) P-C4' energy: -53.187 flat angles C4'-P-C4' energy: -61.987 flat angles P-C4'-P energy: -31.288 tors. eta vs tors. theta energy: -87.089 Dist. restrs. and SS energy: 19.955 (S_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: 142 Temperature: 1.200000 Total energy: -1006.273961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.273961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.879779 (E_RNA) where: Base-Base interactions energy: -748.917 where: short stacking energy: -287.848 Base-Backbone interact. energy: -0.841 local terms energy: -274.121213 where: bonds (distance) C4'-P energy: -43.940 bonds (distance) P-C4' energy: -51.319 flat angles C4'-P-C4' energy: -60.774 flat angles P-C4'-P energy: -32.423 tors. eta vs tors. theta energy: -85.665 Dist. restrs. and SS energy: 17.606 (S_DIST_RNA) chem. 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: -942.093718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.093718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.883163 (E_RNA) where: Base-Base interactions energy: -692.519 where: short stacking energy: -263.923 Base-Backbone interact. energy: 4.137 local terms energy: -267.501122 where: bonds (distance) C4'-P energy: -54.897 bonds (distance) P-C4' energy: -51.133 flat angles C4'-P-C4' energy: -54.085 flat angles P-C4'-P energy: -36.250 tors. eta vs tors. theta energy: -71.136 Dist. restrs. and SS energy: 13.789 (S_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: 142 Temperature: 1.300000 Total energy: -876.295614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.295614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.928774 (E_RNA) where: Base-Base interactions energy: -645.873 where: short stacking energy: -241.767 Base-Backbone interact. energy: -0.786 local terms energy: -251.270517 where: bonds (distance) C4'-P energy: -52.622 bonds (distance) P-C4' energy: -44.664 flat angles C4'-P-C4' energy: -61.509 flat angles P-C4'-P energy: -33.834 tors. eta vs tors. theta energy: -58.641 Dist. restrs. and SS energy: 21.633 (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: 6 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -738.228574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.228574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.286998 (E_RNA) where: Base-Base interactions energy: -535.655 where: short stacking energy: -207.532 Base-Backbone interact. energy: -2.017 local terms energy: -218.615228 where: bonds (distance) C4'-P energy: -42.333 bonds (distance) P-C4' energy: -50.031 flat angles C4'-P-C4' energy: -46.195 flat angles P-C4'-P energy: -29.134 tors. eta vs tors. theta energy: -50.922 Dist. restrs. and SS energy: 18.058 (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: 1 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -1116.190213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.190213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.107141 (E_RNA) where: Base-Base interactions energy: -807.470 where: short stacking energy: -338.274 Base-Backbone interact. energy: -0.292 local terms energy: -323.344944 where: bonds (distance) C4'-P energy: -51.014 bonds (distance) P-C4' energy: -54.665 flat angles C4'-P-C4' energy: -68.786 flat angles P-C4'-P energy: -51.718 tors. eta vs tors. theta energy: -97.162 Dist. restrs. and SS energy: 14.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -1102.814598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.814598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.874497 (E_RNA) where: Base-Base interactions energy: -810.493 where: short stacking energy: -331.295 Base-Backbone interact. energy: 5.280 local terms energy: -313.661735 where: bonds (distance) C4'-P energy: -57.260 bonds (distance) P-C4' energy: -64.765 flat angles C4'-P-C4' energy: -62.767 flat angles P-C4'-P energy: -38.610 tors. eta vs tors. theta energy: -90.260 Dist. restrs. and SS energy: 16.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -1079.624088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.624088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.020988 (E_RNA) where: Base-Base interactions energy: -774.862 where: short stacking energy: -316.583 Base-Backbone interact. energy: -1.499 local terms energy: -317.660231 where: bonds (distance) C4'-P energy: -49.963 bonds (distance) P-C4' energy: -60.152 flat angles C4'-P-C4' energy: -66.227 flat angles P-C4'-P energy: -48.048 tors. eta vs tors. theta energy: -93.270 Dist. restrs. and SS energy: 14.397 (S_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: 143 Temperature: 1.050000 Total energy: -1067.002563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.002563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.913825 (E_RNA) where: Base-Base interactions energy: -779.573 where: short stacking energy: -306.411 Base-Backbone interact. energy: -0.778 local terms energy: -309.563037 where: bonds (distance) C4'-P energy: -55.670 bonds (distance) P-C4' energy: -49.665 flat angles C4'-P-C4' energy: -62.593 flat angles P-C4'-P energy: -51.746 tors. eta vs tors. theta energy: -89.890 Dist. restrs. and SS energy: 22.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -1050.195043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.195043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.095756 (E_RNA) where: Base-Base interactions energy: -783.589 where: short stacking energy: -311.898 Base-Backbone interact. energy: 0.055 local terms energy: -287.561888 where: bonds (distance) C4'-P energy: -56.451 bonds (distance) P-C4' energy: -44.767 flat angles C4'-P-C4' energy: -66.527 flat angles P-C4'-P energy: -31.427 tors. eta vs tors. theta energy: -88.389 Dist. restrs. and SS energy: 20.901 (S_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: 143 Temperature: 1.150000 Total energy: -1018.324311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.324311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.798474 (E_RNA) where: Base-Base interactions energy: -749.598 where: short stacking energy: -290.061 Base-Backbone interact. energy: -0.493 local terms energy: -282.707193 where: bonds (distance) C4'-P energy: -44.577 bonds (distance) P-C4' energy: -50.639 flat angles C4'-P-C4' energy: -62.116 flat angles P-C4'-P energy: -40.792 tors. eta vs tors. theta energy: -84.584 Dist. restrs. and SS energy: 14.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -976.133524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.133524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.325878 (E_RNA) where: Base-Base interactions energy: -734.729 where: short stacking energy: -280.636 Base-Backbone interact. energy: 0.043 local terms energy: -261.640002 where: bonds (distance) C4'-P energy: -37.747 bonds (distance) P-C4' energy: -46.028 flat angles C4'-P-C4' energy: -57.479 flat angles P-C4'-P energy: -39.083 tors. eta vs tors. theta energy: -81.302 Dist. restrs. and SS energy: 20.192 (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: 143 Temperature: 1.250000 Total energy: -912.172935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.172935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.499582 (E_RNA) where: Base-Base interactions energy: -672.830 where: short stacking energy: -255.739 Base-Backbone interact. energy: 5.644 local terms energy: -260.313487 where: bonds (distance) C4'-P energy: -46.736 bonds (distance) P-C4' energy: -44.936 flat angles C4'-P-C4' energy: -58.750 flat angles P-C4'-P energy: -38.107 tors. eta vs tors. theta energy: -71.785 Dist. restrs. and SS energy: 15.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -822.155411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.155411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.893132 (E_RNA) where: Base-Base interactions energy: -610.158 where: short stacking energy: -231.872 Base-Backbone interact. energy: -1.347 local terms energy: -229.388061 where: bonds (distance) C4'-P energy: -40.252 bonds (distance) P-C4' energy: -39.488 flat angles C4'-P-C4' energy: -54.219 flat angles P-C4'-P energy: -39.777 tors. eta vs tors. theta energy: -55.652 Dist. restrs. and SS energy: 18.738 (S_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: 143 Temperature: 1.350000 Total energy: -698.890655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.890655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.240050 (E_RNA) where: Base-Base interactions energy: -501.092 where: short stacking energy: -203.236 Base-Backbone interact. energy: 3.834 local terms energy: -226.982238 where: bonds (distance) C4'-P energy: -47.061 bonds (distance) P-C4' energy: -53.935 flat angles C4'-P-C4' energy: -47.183 flat angles P-C4'-P energy: -29.088 tors. eta vs tors. theta energy: -49.715 Dist. restrs. and SS energy: 25.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -1126.742037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.742037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.879917 (E_RNA) where: Base-Base interactions energy: -815.995 where: short stacking energy: -324.527 Base-Backbone interact. energy: -0.392 local terms energy: -325.492900 where: bonds (distance) C4'-P energy: -54.143 bonds (distance) P-C4' energy: -66.796 flat angles C4'-P-C4' energy: -61.293 flat angles P-C4'-P energy: -54.992 tors. eta vs tors. theta energy: -88.268 Dist. restrs. and SS energy: 15.138 (S_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: 144 Temperature: 0.950000 Total energy: -1096.557966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.557966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.703500 (E_RNA) where: Base-Base interactions energy: -806.282 where: short stacking energy: -326.338 Base-Backbone interact. energy: -0.806 local terms energy: -304.615435 where: bonds (distance) C4'-P energy: -58.576 bonds (distance) P-C4' energy: -51.014 flat angles C4'-P-C4' energy: -61.227 flat angles P-C4'-P energy: -40.369 tors. eta vs tors. theta energy: -93.430 Dist. restrs. and SS energy: 15.146 (S_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: 144 Temperature: 1.000000 Total energy: -1073.168573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.168573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.913121 (E_RNA) where: Base-Base interactions energy: -786.612 where: short stacking energy: -308.922 Base-Backbone interact. energy: 0.370 local terms energy: -303.670740 where: bonds (distance) C4'-P energy: -56.816 bonds (distance) P-C4' energy: -56.280 flat angles C4'-P-C4' energy: -64.242 flat angles P-C4'-P energy: -42.475 tors. eta vs tors. theta energy: -83.859 Dist. restrs. and SS energy: 16.745 (S_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: 144 Temperature: 1.050000 Total energy: -1050.189498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.189498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.306206 (E_RNA) where: Base-Base interactions energy: -778.545 where: short stacking energy: -310.570 Base-Backbone interact. energy: -2.018 local terms energy: -290.743248 where: bonds (distance) C4'-P energy: -43.194 bonds (distance) P-C4' energy: -51.499 flat angles C4'-P-C4' energy: -57.413 flat angles P-C4'-P energy: -46.293 tors. eta vs tors. theta energy: -92.344 Dist. restrs. and SS energy: 21.117 (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: 9 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -1022.324457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.324457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.657363 (E_RNA) where: Base-Base interactions energy: -734.820 where: short stacking energy: -291.367 Base-Backbone interact. energy: -0.860 local terms energy: -303.976985 where: bonds (distance) C4'-P energy: -46.084 bonds (distance) P-C4' energy: -55.577 flat angles C4'-P-C4' energy: -65.230 flat angles P-C4'-P energy: -44.876 tors. eta vs tors. theta energy: -92.210 Dist. restrs. and SS energy: 17.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -1008.639584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.639584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.348961 (E_RNA) where: Base-Base interactions energy: -746.894 where: short stacking energy: -295.390 Base-Backbone interact. energy: -0.960 local terms energy: -279.494845 where: bonds (distance) C4'-P energy: -46.568 bonds (distance) P-C4' energy: -49.912 flat angles C4'-P-C4' energy: -63.320 flat angles P-C4'-P energy: -32.900 tors. eta vs tors. theta energy: -86.796 Dist. restrs. and SS energy: 18.709 (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: 4 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -992.422968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.422968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.513936 (E_RNA) where: Base-Base interactions energy: -744.382 where: short stacking energy: -289.856 Base-Backbone interact. energy: -0.031 local terms energy: -271.100517 where: bonds (distance) C4'-P energy: -47.865 bonds (distance) P-C4' energy: -46.594 flat angles C4'-P-C4' energy: -59.322 flat angles P-C4'-P energy: -26.426 tors. eta vs tors. theta energy: -90.894 Dist. restrs. and SS energy: 23.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -913.628621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.628621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.913900 (E_RNA) where: Base-Base interactions energy: -672.658 where: short stacking energy: -257.288 Base-Backbone interact. energy: 6.305 local terms energy: -264.560488 where: bonds (distance) C4'-P energy: -49.023 bonds (distance) P-C4' energy: -45.347 flat angles C4'-P-C4' energy: -62.079 flat angles P-C4'-P energy: -34.294 tors. eta vs tors. theta energy: -73.817 Dist. restrs. and SS energy: 17.285 (S_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: 144 Temperature: 1.300000 Total energy: -875.486686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.486686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.753009 (E_RNA) where: Base-Base interactions energy: -670.954 where: short stacking energy: -251.607 Base-Backbone interact. energy: 1.064 local terms energy: -230.862512 where: bonds (distance) C4'-P energy: -43.362 bonds (distance) P-C4' energy: -35.342 flat angles C4'-P-C4' energy: -53.552 flat angles P-C4'-P energy: -31.744 tors. eta vs tors. theta energy: -66.863 Dist. restrs. and SS energy: 25.266 (S_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: 144 Temperature: 1.350000 Total energy: -729.177622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.177622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.216995 (E_RNA) where: Base-Base interactions energy: -522.676 where: short stacking energy: -185.512 Base-Backbone interact. energy: 6.175 local terms energy: -222.715642 where: bonds (distance) C4'-P energy: -46.167 bonds (distance) P-C4' energy: -49.501 flat angles C4'-P-C4' energy: -51.199 flat angles P-C4'-P energy: -28.450 tors. eta vs tors. theta energy: -47.398 Dist. restrs. and SS energy: 10.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -1143.807671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.807671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.597867 (E_RNA) where: Base-Base interactions energy: -830.297 where: short stacking energy: -330.242 Base-Backbone interact. energy: -0.796 local terms energy: -328.504840 where: bonds (distance) C4'-P energy: -60.725 bonds (distance) P-C4' energy: -60.566 flat angles C4'-P-C4' energy: -66.737 flat angles P-C4'-P energy: -47.703 tors. eta vs tors. theta energy: -92.774 Dist. restrs. and SS energy: 15.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -1106.475534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.475534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.954302 (E_RNA) where: Base-Base interactions energy: -805.903 where: short stacking energy: -332.560 Base-Backbone interact. energy: 5.747 local terms energy: -320.798358 where: bonds (distance) C4'-P energy: -62.311 bonds (distance) P-C4' energy: -56.692 flat angles C4'-P-C4' energy: -65.042 flat angles P-C4'-P energy: -46.180 tors. eta vs tors. theta energy: -90.573 Dist. restrs. and SS energy: 14.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -1073.810519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.810519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.623389 (E_RNA) where: Base-Base interactions energy: -780.156 where: short stacking energy: -306.323 Base-Backbone interact. energy: -0.149 local terms energy: -310.318584 where: bonds (distance) C4'-P energy: -59.491 bonds (distance) P-C4' energy: -50.518 flat angles C4'-P-C4' energy: -66.173 flat angles P-C4'-P energy: -41.247 tors. eta vs tors. theta energy: -92.889 Dist. restrs. and SS energy: 16.813 (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: 10 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -1074.478071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.478071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.740026 (E_RNA) where: Base-Base interactions energy: -774.896 where: short stacking energy: -311.102 Base-Backbone interact. energy: -0.654 local terms energy: -318.190414 where: bonds (distance) C4'-P energy: -61.008 bonds (distance) P-C4' energy: -57.526 flat angles C4'-P-C4' energy: -61.889 flat angles P-C4'-P energy: -42.776 tors. eta vs tors. theta energy: -94.992 Dist. restrs. and SS energy: 19.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -1040.861621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.861621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.548787 (E_RNA) where: Base-Base interactions energy: -759.975 where: short stacking energy: -304.533 Base-Backbone interact. energy: 2.755 local terms energy: -298.328580 where: bonds (distance) C4'-P energy: -41.835 bonds (distance) P-C4' energy: -58.403 flat angles C4'-P-C4' energy: -67.801 flat angles P-C4'-P energy: -41.084 tors. eta vs tors. theta energy: -89.206 Dist. restrs. and SS energy: 14.687 (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: 145 Temperature: 1.150000 Total energy: -1042.746094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.746094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.036707 (E_RNA) where: Base-Base interactions energy: -764.726 where: short stacking energy: -312.796 Base-Backbone interact. energy: -0.026 local terms energy: -301.284005 where: bonds (distance) C4'-P energy: -51.068 bonds (distance) P-C4' energy: -58.181 flat angles C4'-P-C4' energy: -62.472 flat angles P-C4'-P energy: -43.249 tors. eta vs tors. theta energy: -86.315 Dist. restrs. and SS energy: 23.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -982.956790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.956790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.515713 (E_RNA) where: Base-Base interactions energy: -737.261 where: short stacking energy: -297.253 Base-Backbone interact. energy: 4.433 local terms energy: -272.687190 where: bonds (distance) C4'-P energy: -44.931 bonds (distance) P-C4' energy: -53.660 flat angles C4'-P-C4' energy: -55.526 flat angles P-C4'-P energy: -36.883 tors. eta vs tors. theta energy: -81.687 Dist. restrs. and SS energy: 22.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -928.448113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.448113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.783993 (E_RNA) where: Base-Base interactions energy: -700.341 where: short stacking energy: -283.299 Base-Backbone interact. energy: 7.741 local terms energy: -251.183400 where: bonds (distance) C4'-P energy: -44.274 bonds (distance) P-C4' energy: -46.291 flat angles C4'-P-C4' energy: -49.304 flat angles P-C4'-P energy: -37.483 tors. eta vs tors. theta energy: -73.831 Dist. restrs. and SS energy: 15.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -869.061126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.061126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.924687 (E_RNA) where: Base-Base interactions energy: -653.487 where: short stacking energy: -251.003 Base-Backbone interact. energy: -0.384 local terms energy: -235.054030 where: bonds (distance) C4'-P energy: -50.126 bonds (distance) P-C4' energy: -38.806 flat angles C4'-P-C4' energy: -46.778 flat angles P-C4'-P energy: -32.675 tors. eta vs tors. theta energy: -66.669 Dist. restrs. and SS energy: 19.864 (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: 6 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -693.108497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.108497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.723135 (E_RNA) where: Base-Base interactions energy: -504.221 where: short stacking energy: -222.632 Base-Backbone interact. energy: 1.059 local terms energy: -210.560573 where: bonds (distance) C4'-P energy: -44.270 bonds (distance) P-C4' energy: -32.399 flat angles C4'-P-C4' energy: -47.745 flat angles P-C4'-P energy: -32.572 tors. eta vs tors. theta energy: -53.574 Dist. restrs. and SS energy: 20.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -1119.448340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.448340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.026393 (E_RNA) where: Base-Base interactions energy: -814.513 where: short stacking energy: -331.257 Base-Backbone interact. energy: -0.849 local terms energy: -319.664568 where: bonds (distance) C4'-P energy: -50.721 bonds (distance) P-C4' energy: -64.314 flat angles C4'-P-C4' energy: -66.949 flat angles P-C4'-P energy: -41.047 tors. eta vs tors. theta energy: -96.633 Dist. restrs. and SS energy: 15.578 (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: 7 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -1107.158421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.158421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.096440 (E_RNA) where: Base-Base interactions energy: -812.924 where: short stacking energy: -324.961 Base-Backbone interact. energy: 0.253 local terms energy: -309.425048 where: bonds (distance) C4'-P energy: -51.073 bonds (distance) P-C4' energy: -52.873 flat angles C4'-P-C4' energy: -71.229 flat angles P-C4'-P energy: -37.679 tors. eta vs tors. theta energy: -96.571 Dist. restrs. and SS energy: 14.938 (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: 10 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -1078.195621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.195621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.274440 (E_RNA) where: Base-Base interactions energy: -799.310 where: short stacking energy: -312.277 Base-Backbone interact. energy: 0.840 local terms energy: -298.803766 where: bonds (distance) C4'-P energy: -42.531 bonds (distance) P-C4' energy: -50.973 flat angles C4'-P-C4' energy: -69.771 flat angles P-C4'-P energy: -48.348 tors. eta vs tors. theta energy: -87.181 Dist. restrs. and SS energy: 19.079 (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: 8 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -1057.587472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.587472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.694598 (E_RNA) where: Base-Base interactions energy: -784.735 where: short stacking energy: -309.654 Base-Backbone interact. energy: 0.582 local terms energy: -287.541765 where: bonds (distance) C4'-P energy: -54.232 bonds (distance) P-C4' energy: -44.161 flat angles C4'-P-C4' energy: -57.253 flat angles P-C4'-P energy: -42.731 tors. eta vs tors. theta energy: -89.164 Dist. restrs. and SS energy: 14.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -1047.579863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.579863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.188056 (E_RNA) where: Base-Base interactions energy: -777.294 where: short stacking energy: -306.931 Base-Backbone interact. energy: -0.120 local terms energy: -292.773756 where: bonds (distance) C4'-P energy: -45.343 bonds (distance) P-C4' energy: -58.290 flat angles C4'-P-C4' energy: -58.933 flat angles P-C4'-P energy: -46.351 tors. eta vs tors. theta energy: -83.856 Dist. restrs. and SS energy: 22.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -1025.814273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.814273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.839529 (E_RNA) where: Base-Base interactions energy: -751.231 where: short stacking energy: -295.814 Base-Backbone interact. energy: 4.165 local terms energy: -294.774058 where: bonds (distance) C4'-P energy: -54.779 bonds (distance) P-C4' energy: -54.219 flat angles C4'-P-C4' energy: -63.253 flat angles P-C4'-P energy: -34.362 tors. eta vs tors. theta energy: -88.161 Dist. restrs. and SS energy: 16.025 (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: 3 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -994.682295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.682295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.277983 (E_RNA) where: Base-Base interactions energy: -722.775 where: short stacking energy: -283.527 Base-Backbone interact. energy: 6.253 local terms energy: -300.756652 where: bonds (distance) C4'-P energy: -58.950 bonds (distance) P-C4' energy: -56.225 flat angles C4'-P-C4' energy: -57.873 flat angles P-C4'-P energy: -43.308 tors. eta vs tors. theta energy: -84.401 Dist. restrs. and SS energy: 22.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -926.001145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.001145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.327463 (E_RNA) where: Base-Base interactions energy: -674.603 where: short stacking energy: -262.202 Base-Backbone interact. energy: 4.801 local terms energy: -273.526285 where: bonds (distance) C4'-P energy: -43.508 bonds (distance) P-C4' energy: -54.930 flat angles C4'-P-C4' energy: -65.700 flat angles P-C4'-P energy: -27.414 tors. eta vs tors. theta energy: -81.975 Dist. restrs. and SS energy: 17.326 (S_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: 146 Temperature: 1.300000 Total energy: -901.016840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.016840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.266663 (E_RNA) where: Base-Base interactions energy: -652.122 where: short stacking energy: -252.897 Base-Backbone interact. energy: -0.639 local terms energy: -268.505122 where: bonds (distance) C4'-P energy: -60.374 bonds (distance) P-C4' energy: -47.760 flat angles C4'-P-C4' energy: -52.289 flat angles P-C4'-P energy: -34.447 tors. eta vs tors. theta energy: -73.634 Dist. restrs. and SS energy: 20.250 (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: 6 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -790.703142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.703142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.413988 (E_RNA) where: Base-Base interactions energy: -570.999 where: short stacking energy: -221.965 Base-Backbone interact. energy: -0.539 local terms energy: -231.875539 where: bonds (distance) C4'-P energy: -45.228 bonds (distance) P-C4' energy: -54.428 flat angles C4'-P-C4' energy: -44.259 flat angles P-C4'-P energy: -31.434 tors. eta vs tors. theta energy: -56.526 Dist. restrs. and SS energy: 12.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -1125.426057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.426057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.815738 (E_RNA) where: Base-Base interactions energy: -827.733 where: short stacking energy: -332.418 Base-Backbone interact. energy: 6.472 local terms energy: -319.554723 where: bonds (distance) C4'-P energy: -56.730 bonds (distance) P-C4' energy: -57.407 flat angles C4'-P-C4' energy: -66.394 flat angles P-C4'-P energy: -42.606 tors. eta vs tors. theta energy: -96.418 Dist. restrs. and SS energy: 15.390 (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: 10 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -1104.590980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.590980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.771319 (E_RNA) where: Base-Base interactions energy: -802.289 where: short stacking energy: -327.557 Base-Backbone interact. energy: -0.527 local terms energy: -319.954978 where: bonds (distance) C4'-P energy: -58.181 bonds (distance) P-C4' energy: -56.887 flat angles C4'-P-C4' energy: -63.872 flat angles P-C4'-P energy: -47.949 tors. eta vs tors. theta energy: -93.066 Dist. restrs. and SS energy: 18.180 (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: 7 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -1079.612424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.612424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.406337 (E_RNA) where: Base-Base interactions energy: -787.823 where: short stacking energy: -315.344 Base-Backbone interact. energy: 3.780 local terms energy: -310.363439 where: bonds (distance) C4'-P energy: -53.393 bonds (distance) P-C4' energy: -64.315 flat angles C4'-P-C4' energy: -62.989 flat angles P-C4'-P energy: -39.672 tors. eta vs tors. theta energy: -89.995 Dist. restrs. and SS energy: 14.794 (S_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: 147 Temperature: 1.050000 Total energy: -1042.384971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.384971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.515273 (E_RNA) where: Base-Base interactions energy: -758.955 where: short stacking energy: -300.090 Base-Backbone interact. energy: 4.134 local terms energy: -308.694128 where: bonds (distance) C4'-P energy: -50.000 bonds (distance) P-C4' energy: -56.248 flat angles C4'-P-C4' energy: -65.539 flat angles P-C4'-P energy: -47.701 tors. eta vs tors. theta energy: -89.205 Dist. restrs. and SS energy: 21.130 (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: 4 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -1046.359995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.359995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.231498 (E_RNA) where: Base-Base interactions energy: -777.026 where: short stacking energy: -296.714 Base-Backbone interact. energy: -1.636 local terms energy: -288.569492 where: bonds (distance) C4'-P energy: -55.456 bonds (distance) P-C4' energy: -44.766 flat angles C4'-P-C4' energy: -65.978 flat angles P-C4'-P energy: -40.429 tors. eta vs tors. theta energy: -81.941 Dist. restrs. and SS energy: 20.872 (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: 9 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -1016.579674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.579674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.694955 (E_RNA) where: Base-Base interactions energy: -749.898 where: short stacking energy: -302.182 Base-Backbone interact. energy: -0.264 local terms energy: -285.532362 where: bonds (distance) C4'-P energy: -56.525 bonds (distance) P-C4' energy: -49.186 flat angles C4'-P-C4' energy: -59.727 flat angles P-C4'-P energy: -32.485 tors. eta vs tors. theta energy: -87.608 Dist. restrs. and SS energy: 19.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -983.979110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.979110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.211289 (E_RNA) where: Base-Base interactions energy: -733.936 where: short stacking energy: -291.502 Base-Backbone interact. energy: 4.828 local terms energy: -274.103683 where: bonds (distance) C4'-P energy: -40.330 bonds (distance) P-C4' energy: -45.564 flat angles C4'-P-C4' energy: -57.369 flat angles P-C4'-P energy: -44.232 tors. eta vs tors. theta energy: -86.608 Dist. restrs. and SS energy: 19.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -893.105714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.105714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.244395 (E_RNA) where: Base-Base interactions energy: -681.627 where: short stacking energy: -267.642 Base-Backbone interact. energy: -0.097 local terms energy: -231.520850 where: bonds (distance) C4'-P energy: -34.589 bonds (distance) P-C4' energy: -52.439 flat angles C4'-P-C4' energy: -51.831 flat angles P-C4'-P energy: -30.421 tors. eta vs tors. theta energy: -62.241 Dist. restrs. and SS energy: 20.139 (S_DIST_RNA) chem. 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: -900.287478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.287478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.873426 (E_RNA) where: Base-Base interactions energy: -661.264 where: short stacking energy: -262.180 Base-Backbone interact. energy: 0.937 local terms energy: -252.546255 where: bonds (distance) C4'-P energy: -44.306 bonds (distance) P-C4' energy: -50.081 flat angles C4'-P-C4' energy: -47.989 flat angles P-C4'-P energy: -41.048 tors. eta vs tors. theta energy: -69.122 Dist. restrs. and SS energy: 12.586 (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: 6 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -803.431300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.431300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.528103 (E_RNA) where: Base-Base interactions energy: -584.314 where: short stacking energy: -227.749 Base-Backbone interact. energy: 5.164 local terms energy: -240.377947 where: bonds (distance) C4'-P energy: -49.491 bonds (distance) P-C4' energy: -44.771 flat angles C4'-P-C4' energy: -44.713 flat angles P-C4'-P energy: -39.137 tors. eta vs tors. theta energy: -62.266 Dist. restrs. and SS energy: 16.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -1126.289104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.289104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.217171 (E_RNA) where: Base-Base interactions energy: -819.972 where: short stacking energy: -332.298 Base-Backbone interact. energy: 0.855 local terms energy: -327.100165 where: bonds (distance) C4'-P energy: -57.041 bonds (distance) P-C4' energy: -57.575 flat angles C4'-P-C4' energy: -71.356 flat angles P-C4'-P energy: -42.445 tors. eta vs tors. theta energy: -98.684 Dist. restrs. and SS energy: 19.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -1114.201026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.201026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.653279 (E_RNA) where: Base-Base interactions energy: -809.595 where: short stacking energy: -333.195 Base-Backbone interact. energy: 4.733 local terms energy: -322.791051 where: bonds (distance) C4'-P energy: -61.486 bonds (distance) P-C4' energy: -50.954 flat angles C4'-P-C4' energy: -68.509 flat angles P-C4'-P energy: -49.055 tors. eta vs tors. theta energy: -92.786 Dist. restrs. and SS energy: 13.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -1070.371159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.371159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.954023 (E_RNA) where: Base-Base interactions energy: -793.083 where: short stacking energy: -308.801 Base-Backbone interact. energy: 5.467 local terms energy: -300.338653 where: bonds (distance) C4'-P energy: -51.595 bonds (distance) P-C4' energy: -60.221 flat angles C4'-P-C4' energy: -56.464 flat angles P-C4'-P energy: -46.141 tors. eta vs tors. theta energy: -85.918 Dist. restrs. and SS energy: 17.583 (S_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: 148 Temperature: 1.050000 Total energy: -1050.449262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.449262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.541162 (E_RNA) where: Base-Base interactions energy: -772.936 where: short stacking energy: -310.449 Base-Backbone interact. energy: 1.326 local terms energy: -293.931228 where: bonds (distance) C4'-P energy: -53.086 bonds (distance) P-C4' energy: -52.644 flat angles C4'-P-C4' energy: -61.275 flat angles P-C4'-P energy: -44.668 tors. eta vs tors. theta energy: -82.259 Dist. restrs. and SS energy: 15.092 (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: 9 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -1044.187291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.187291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.095366 (E_RNA) where: Base-Base interactions energy: -765.057 where: short stacking energy: -314.424 Base-Backbone interact. energy: -1.182 local terms energy: -295.856572 where: bonds (distance) C4'-P energy: -49.881 bonds (distance) P-C4' energy: -44.455 flat angles C4'-P-C4' energy: -62.982 flat angles P-C4'-P energy: -46.539 tors. eta vs tors. theta energy: -91.999 Dist. restrs. and SS energy: 17.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -993.777002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.777002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.479836 (E_RNA) where: Base-Base interactions energy: -732.868 where: short stacking energy: -279.867 Base-Backbone interact. energy: -1.229 local terms energy: -278.383040 where: bonds (distance) C4'-P energy: -49.176 bonds (distance) P-C4' energy: -54.642 flat angles C4'-P-C4' energy: -55.900 flat angles P-C4'-P energy: -35.556 tors. eta vs tors. theta energy: -83.108 Dist. restrs. and SS energy: 18.703 (S_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: 148 Temperature: 1.200000 Total energy: -996.523542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.523542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.211491 (E_RNA) where: Base-Base interactions energy: -726.077 where: short stacking energy: -281.103 Base-Backbone interact. energy: 2.161 local terms energy: -293.295627 where: bonds (distance) C4'-P energy: -47.795 bonds (distance) P-C4' energy: -49.415 flat angles C4'-P-C4' energy: -66.187 flat angles P-C4'-P energy: -46.583 tors. eta vs tors. theta energy: -83.314 Dist. restrs. and SS energy: 20.688 (S_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: 148 Temperature: 1.250000 Total energy: -923.623873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.623873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.733907 (E_RNA) where: Base-Base interactions energy: -706.509 where: short stacking energy: -264.882 Base-Backbone interact. energy: -0.498 local terms energy: -240.726031 where: bonds (distance) C4'-P energy: -36.004 bonds (distance) P-C4' energy: -54.771 flat angles C4'-P-C4' energy: -43.045 flat angles P-C4'-P energy: -37.980 tors. eta vs tors. theta energy: -68.926 Dist. restrs. and SS energy: 24.110 (S_DIST_RNA) chem. 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: -918.543264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.543264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.842259 (E_RNA) where: Base-Base interactions energy: -682.450 where: short stacking energy: -268.146 Base-Backbone interact. energy: 5.355 local terms energy: -252.747355 where: bonds (distance) C4'-P energy: -48.218 bonds (distance) P-C4' energy: -48.825 flat angles C4'-P-C4' energy: -47.856 flat angles P-C4'-P energy: -35.111 tors. eta vs tors. theta energy: -72.738 Dist. restrs. and SS energy: 11.299 (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: 6 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -740.042067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.042067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.427159 (E_RNA) where: Base-Base interactions energy: -515.010 where: short stacking energy: -193.646 Base-Backbone interact. energy: -0.622 local terms energy: -232.795277 where: bonds (distance) C4'-P energy: -42.597 bonds (distance) P-C4' energy: -52.474 flat angles C4'-P-C4' energy: -56.654 flat angles P-C4'-P energy: -38.660 tors. eta vs tors. theta energy: -42.410 Dist. restrs. and SS energy: 8.385 (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: 10 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -1117.647884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.647884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.083978 (E_RNA) where: Base-Base interactions energy: -814.451 where: short stacking energy: -328.877 Base-Backbone interact. energy: -0.772 local terms energy: -322.860620 where: bonds (distance) C4'-P energy: -52.986 bonds (distance) P-C4' energy: -65.728 flat angles C4'-P-C4' energy: -69.862 flat angles P-C4'-P energy: -37.993 tors. eta vs tors. theta energy: -96.291 Dist. restrs. and SS energy: 20.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -1099.298027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.298027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.700502 (E_RNA) where: Base-Base interactions energy: -792.003 where: short stacking energy: -332.635 Base-Backbone interact. energy: 1.344 local terms energy: -324.042262 where: bonds (distance) C4'-P energy: -60.494 bonds (distance) P-C4' energy: -58.250 flat angles C4'-P-C4' energy: -67.244 flat angles P-C4'-P energy: -44.316 tors. eta vs tors. theta energy: -93.738 Dist. restrs. and SS energy: 15.402 (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: 149 Temperature: 1.000000 Total energy: -1083.235600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.235600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.414067 (E_RNA) where: Base-Base interactions energy: -798.012 where: short stacking energy: -307.313 Base-Backbone interact. energy: 6.669 local terms energy: -305.070919 where: bonds (distance) C4'-P energy: -48.672 bonds (distance) P-C4' energy: -50.849 flat angles C4'-P-C4' energy: -67.637 flat angles P-C4'-P energy: -48.667 tors. eta vs tors. theta energy: -89.246 Dist. restrs. and SS energy: 13.178 (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: 8 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -1067.574964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.574964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.130978 (E_RNA) where: Base-Base interactions energy: -801.005 where: short stacking energy: -332.113 Base-Backbone interact. energy: 4.282 local terms energy: -285.408140 where: bonds (distance) C4'-P energy: -42.323 bonds (distance) P-C4' energy: -43.415 flat angles C4'-P-C4' energy: -61.726 flat angles P-C4'-P energy: -45.053 tors. eta vs tors. theta energy: -92.890 Dist. restrs. and SS energy: 14.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -1049.968837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.968837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.916200 (E_RNA) where: Base-Base interactions energy: -764.789 where: short stacking energy: -301.564 Base-Backbone interact. energy: -2.452 local terms energy: -299.675570 where: bonds (distance) C4'-P energy: -49.728 bonds (distance) P-C4' energy: -52.436 flat angles C4'-P-C4' energy: -64.371 flat angles P-C4'-P energy: -40.043 tors. eta vs tors. theta energy: -93.099 Dist. restrs. and SS energy: 16.947 (S_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: 149 Temperature: 1.150000 Total energy: -1015.805937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.805937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.598158 (E_RNA) where: Base-Base interactions energy: -749.841 where: short stacking energy: -287.321 Base-Backbone interact. energy: 13.149 local terms energy: -298.906152 where: bonds (distance) C4'-P energy: -57.452 bonds (distance) P-C4' energy: -58.293 flat angles C4'-P-C4' energy: -59.157 flat angles P-C4'-P energy: -41.993 tors. eta vs tors. theta energy: -82.012 Dist. restrs. and SS energy: 19.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -1022.311293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.311293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.117798 (E_RNA) where: Base-Base interactions energy: -741.868 where: short stacking energy: -302.653 Base-Backbone interact. energy: -0.406 local terms energy: -301.844181 where: bonds (distance) C4'-P energy: -58.615 bonds (distance) P-C4' energy: -46.964 flat angles C4'-P-C4' energy: -66.043 flat angles P-C4'-P energy: -43.172 tors. eta vs tors. theta energy: -87.051 Dist. restrs. and SS energy: 21.807 (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: 2 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -901.687991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.687991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.772487 (E_RNA) where: Base-Base interactions energy: -673.721 where: short stacking energy: -253.679 Base-Backbone interact. energy: -0.223 local terms energy: -246.828017 where: bonds (distance) C4'-P energy: -58.729 bonds (distance) P-C4' energy: -48.624 flat angles C4'-P-C4' energy: -40.356 flat angles P-C4'-P energy: -33.225 tors. eta vs tors. theta energy: -65.894 Dist. restrs. and SS energy: 19.084 (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: 5 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -908.857666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.857666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.652017 (E_RNA) where: Base-Base interactions energy: -650.064 where: short stacking energy: -254.327 Base-Backbone interact. energy: 3.955 local terms energy: -274.542720 where: bonds (distance) C4'-P energy: -49.220 bonds (distance) P-C4' energy: -50.451 flat angles C4'-P-C4' energy: -55.598 flat angles P-C4'-P energy: -43.436 tors. eta vs tors. theta energy: -75.837 Dist. restrs. and SS energy: 11.794 (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: 6 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -743.275299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.275299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.777175 (E_RNA) where: Base-Base interactions energy: -533.252 where: short stacking energy: -214.271 Base-Backbone interact. energy: -0.848 local terms energy: -218.677149 where: bonds (distance) C4'-P energy: -37.570 bonds (distance) P-C4' energy: -43.978 flat angles C4'-P-C4' energy: -49.305 flat angles P-C4'-P energy: -35.481 tors. eta vs tors. theta energy: -52.343 Dist. restrs. and SS energy: 9.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -1113.663196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.663196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.000181 (E_RNA) where: Base-Base interactions energy: -802.624 where: short stacking energy: -318.435 Base-Backbone interact. energy: -0.804 local terms energy: -324.572243 where: bonds (distance) C4'-P energy: -60.458 bonds (distance) P-C4' energy: -59.897 flat angles C4'-P-C4' energy: -63.062 flat angles P-C4'-P energy: -48.590 tors. eta vs tors. theta energy: -92.565 Dist. restrs. and SS energy: 14.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -1109.319420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.319420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.149888 (E_RNA) where: Base-Base interactions energy: -831.729 where: short stacking energy: -328.205 Base-Backbone interact. energy: -0.871 local terms energy: -297.550460 where: bonds (distance) C4'-P energy: -46.537 bonds (distance) P-C4' energy: -51.475 flat angles C4'-P-C4' energy: -63.845 flat angles P-C4'-P energy: -44.570 tors. eta vs tors. theta energy: -91.123 Dist. restrs. and SS energy: 20.830 (S_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: 150 Temperature: 1.000000 Total energy: -1067.702608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.702608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.517155 (E_RNA) where: Base-Base interactions energy: -783.223 where: short stacking energy: -308.340 Base-Backbone interact. energy: 4.349 local terms energy: -306.642833 where: bonds (distance) C4'-P energy: -55.224 bonds (distance) P-C4' energy: -50.965 flat angles C4'-P-C4' energy: -63.644 flat angles P-C4'-P energy: -44.690 tors. eta vs tors. theta energy: -92.119 Dist. restrs. and SS energy: 17.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -1060.605535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.605535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.847332 (E_RNA) where: Base-Base interactions energy: -793.225 where: short stacking energy: -328.013 Base-Backbone interact. energy: -1.751 local terms energy: -283.871863 where: bonds (distance) C4'-P energy: -51.868 bonds (distance) P-C4' energy: -60.066 flat angles C4'-P-C4' energy: -55.530 flat angles P-C4'-P energy: -27.164 tors. eta vs tors. theta energy: -89.244 Dist. restrs. and SS energy: 18.242 (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: 3 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -1044.726232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.726232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.314439 (E_RNA) where: Base-Base interactions energy: -774.941 where: short stacking energy: -308.191 Base-Backbone interact. energy: 5.144 local terms energy: -296.516716 where: bonds (distance) C4'-P energy: -54.042 bonds (distance) P-C4' energy: -52.374 flat angles C4'-P-C4' energy: -63.021 flat angles P-C4'-P energy: -42.319 tors. eta vs tors. theta energy: -84.762 Dist. restrs. and SS energy: 21.588 (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: 9 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -1020.855253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.855253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.068550 (E_RNA) where: Base-Base interactions energy: -758.187 where: short stacking energy: -302.926 Base-Backbone interact. energy: -0.566 local terms energy: -275.316519 where: bonds (distance) C4'-P energy: -42.519 bonds (distance) P-C4' energy: -46.623 flat angles C4'-P-C4' energy: -63.074 flat angles P-C4'-P energy: -39.955 tors. eta vs tors. theta energy: -83.145 Dist. restrs. and SS energy: 13.213 (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: 150 Temperature: 1.200000 Total energy: -998.757646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.757646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.215071 (E_RNA) where: Base-Base interactions energy: -735.360 where: short stacking energy: -295.127 Base-Backbone interact. energy: -1.371 local terms energy: -284.483931 where: bonds (distance) C4'-P energy: -51.561 bonds (distance) P-C4' energy: -52.456 flat angles C4'-P-C4' energy: -62.576 flat angles P-C4'-P energy: -34.584 tors. eta vs tors. theta energy: -83.307 Dist. restrs. and SS energy: 22.457 (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: 2 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -910.716652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.716652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.860627 (E_RNA) where: Base-Base interactions energy: -676.228 where: short stacking energy: -255.378 Base-Backbone interact. energy: 0.485 local terms energy: -255.117798 where: bonds (distance) C4'-P energy: -45.692 bonds (distance) P-C4' energy: -40.834 flat angles C4'-P-C4' energy: -60.498 flat angles P-C4'-P energy: -39.349 tors. eta vs tors. theta energy: -68.746 Dist. restrs. and SS energy: 20.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -904.818325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.818325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.834755 (E_RNA) where: Base-Base interactions energy: -671.779 where: short stacking energy: -261.402 Base-Backbone interact. energy: 8.083 local terms energy: -256.139025 where: bonds (distance) C4'-P energy: -47.804 bonds (distance) P-C4' energy: -51.501 flat angles C4'-P-C4' energy: -48.788 flat angles P-C4'-P energy: -29.740 tors. eta vs tors. theta energy: -78.306 Dist. restrs. and SS energy: 15.016 (S_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: 150 Temperature: 1.350000 Total energy: -755.272922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.272922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.193338 (E_RNA) where: Base-Base interactions energy: -529.692 where: short stacking energy: -211.855 Base-Backbone interact. energy: 2.036 local terms energy: -242.537300 where: bonds (distance) C4'-P energy: -45.164 bonds (distance) P-C4' energy: -58.399 flat angles C4'-P-C4' energy: -40.243 flat angles P-C4'-P energy: -34.410 tors. eta vs tors. theta energy: -64.322 Dist. restrs. and SS energy: 14.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -1124.272151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.272151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.614952 (E_RNA) where: Base-Base interactions energy: -810.911 where: short stacking energy: -321.987 Base-Backbone interact. energy: -1.070 local terms energy: -327.633889 where: bonds (distance) C4'-P energy: -52.348 bonds (distance) P-C4' energy: -61.437 flat angles C4'-P-C4' energy: -69.586 flat angles P-C4'-P energy: -51.832 tors. eta vs tors. theta energy: -92.431 Dist. restrs. and SS energy: 15.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -1093.378484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.378484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.763567 (E_RNA) where: Base-Base interactions energy: -811.947 where: short stacking energy: -316.794 Base-Backbone interact. energy: -1.351 local terms energy: -298.466406 where: bonds (distance) C4'-P energy: -53.778 bonds (distance) P-C4' energy: -55.589 flat angles C4'-P-C4' energy: -56.324 flat angles P-C4'-P energy: -43.271 tors. eta vs tors. theta energy: -89.505 Dist. restrs. and SS energy: 18.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -1072.400743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.400743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.100416 (E_RNA) where: Base-Base interactions energy: -786.744 where: short stacking energy: -315.021 Base-Backbone interact. energy: 4.281 local terms energy: -303.637318 where: bonds (distance) C4'-P energy: -56.970 bonds (distance) P-C4' energy: -47.746 flat angles C4'-P-C4' energy: -63.459 flat angles P-C4'-P energy: -46.796 tors. eta vs tors. theta energy: -88.667 Dist. restrs. and SS energy: 13.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -1055.196082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.196082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.797630 (E_RNA) where: Base-Base interactions energy: -772.218 where: short stacking energy: -307.316 Base-Backbone interact. energy: 2.115 local terms energy: -302.694836 where: bonds (distance) C4'-P energy: -54.145 bonds (distance) P-C4' energy: -54.117 flat angles C4'-P-C4' energy: -60.417 flat angles P-C4'-P energy: -41.802 tors. eta vs tors. theta energy: -92.215 Dist. restrs. and SS energy: 17.602 (S_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: 151 Temperature: 1.100000 Total energy: -1027.891614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.891614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.267542 (E_RNA) where: Base-Base interactions energy: -767.177 where: short stacking energy: -308.055 Base-Backbone interact. energy: 4.126 local terms energy: -283.216131 where: bonds (distance) C4'-P energy: -49.868 bonds (distance) P-C4' energy: -40.459 flat angles C4'-P-C4' energy: -56.753 flat angles P-C4'-P energy: -44.784 tors. eta vs tors. theta energy: -91.353 Dist. restrs. and SS energy: 18.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -1010.133892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.133892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.897985 (E_RNA) where: Base-Base interactions energy: -745.838 where: short stacking energy: -300.230 Base-Backbone interact. energy: -1.205 local terms energy: -283.854857 where: bonds (distance) C4'-P energy: -51.714 bonds (distance) P-C4' energy: -51.989 flat angles C4'-P-C4' energy: -65.262 flat angles P-C4'-P energy: -31.645 tors. eta vs tors. theta energy: -83.246 Dist. restrs. and SS energy: 20.764 (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: 9 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -1014.688677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.688677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.478442 (E_RNA) where: Base-Base interactions energy: -732.783 where: short stacking energy: -298.156 Base-Backbone interact. energy: -1.209 local terms energy: -294.486448 where: bonds (distance) C4'-P energy: -50.777 bonds (distance) P-C4' energy: -49.651 flat angles C4'-P-C4' energy: -67.985 flat angles P-C4'-P energy: -36.208 tors. eta vs tors. theta energy: -89.865 Dist. restrs. and SS energy: 13.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -901.800381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.800381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.816013 (E_RNA) where: Base-Base interactions energy: -676.502 where: short stacking energy: -266.544 Base-Backbone interact. energy: -0.287 local terms energy: -240.026888 where: bonds (distance) C4'-P energy: -31.397 bonds (distance) P-C4' energy: -40.713 flat angles C4'-P-C4' energy: -52.672 flat angles P-C4'-P energy: -42.116 tors. eta vs tors. theta energy: -73.128 Dist. restrs. and SS energy: 15.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -886.460920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.460920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.571005 (E_RNA) where: Base-Base interactions energy: -671.067 where: short stacking energy: -256.089 Base-Backbone interact. energy: 6.531 local terms energy: -237.035312 where: bonds (distance) C4'-P energy: -36.314 bonds (distance) P-C4' energy: -49.818 flat angles C4'-P-C4' energy: -56.844 flat angles P-C4'-P energy: -29.812 tors. eta vs tors. theta energy: -64.248 Dist. restrs. and SS energy: 15.110 (S_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: 151 Temperature: 1.350000 Total energy: -803.456852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.456852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.283489 (E_RNA) where: Base-Base interactions energy: -601.487 where: short stacking energy: -222.554 Base-Backbone interact. energy: 1.806 local terms energy: -222.602486 where: bonds (distance) C4'-P energy: -41.760 bonds (distance) P-C4' energy: -47.787 flat angles C4'-P-C4' energy: -52.488 flat angles P-C4'-P energy: -28.880 tors. eta vs tors. theta energy: -51.688 Dist. restrs. and SS energy: 18.827 (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: 1 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -1123.008863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.008863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.138829 (E_RNA) where: Base-Base interactions energy: -825.255 where: short stacking energy: -334.790 Base-Backbone interact. energy: 5.019 local terms energy: -315.903421 where: bonds (distance) C4'-P energy: -55.125 bonds (distance) P-C4' energy: -60.902 flat angles C4'-P-C4' energy: -64.128 flat angles P-C4'-P energy: -40.558 tors. eta vs tors. theta energy: -95.190 Dist. restrs. and SS energy: 13.130 (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: 10 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -1089.095175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.095175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.911198 (E_RNA) where: Base-Base interactions energy: -814.537 where: short stacking energy: -325.821 Base-Backbone interact. energy: 0.794 local terms energy: -295.167563 where: bonds (distance) C4'-P energy: -59.120 bonds (distance) P-C4' energy: -44.152 flat angles C4'-P-C4' energy: -60.000 flat angles P-C4'-P energy: -40.040 tors. eta vs tors. theta energy: -91.855 Dist. restrs. and SS energy: 19.816 (S_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: 152 Temperature: 1.000000 Total energy: -1076.952863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.952863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.176286 (E_RNA) where: Base-Base interactions energy: -782.167 where: short stacking energy: -311.539 Base-Backbone interact. energy: -1.686 local terms energy: -308.323088 where: bonds (distance) C4'-P energy: -51.103 bonds (distance) P-C4' energy: -55.610 flat angles C4'-P-C4' energy: -68.222 flat angles P-C4'-P energy: -45.490 tors. eta vs tors. theta energy: -87.897 Dist. restrs. and SS energy: 15.223 (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: 7 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -1064.003765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.003765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.093044 (E_RNA) where: Base-Base interactions energy: -793.245 where: short stacking energy: -316.054 Base-Backbone interact. energy: 6.410 local terms energy: -291.258374 where: bonds (distance) C4'-P energy: -49.267 bonds (distance) P-C4' energy: -61.343 flat angles C4'-P-C4' energy: -59.416 flat angles P-C4'-P energy: -31.241 tors. eta vs tors. theta energy: -89.991 Dist. restrs. and SS energy: 14.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -1038.696664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.696664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.264930 (E_RNA) where: Base-Base interactions energy: -768.350 where: short stacking energy: -297.343 Base-Backbone interact. energy: -0.442 local terms energy: -292.472964 where: bonds (distance) C4'-P energy: -46.891 bonds (distance) P-C4' energy: -58.482 flat angles C4'-P-C4' energy: -65.179 flat angles P-C4'-P energy: -36.181 tors. eta vs tors. theta energy: -85.739 Dist. restrs. and SS energy: 22.568 (S_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: 152 Temperature: 1.150000 Total energy: -988.644811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.644811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.026115 (E_RNA) where: Base-Base interactions energy: -755.208 where: short stacking energy: -304.645 Base-Backbone interact. energy: 4.333 local terms energy: -261.150936 where: bonds (distance) C4'-P energy: -49.799 bonds (distance) P-C4' energy: -40.524 flat angles C4'-P-C4' energy: -58.734 flat angles P-C4'-P energy: -30.361 tors. eta vs tors. theta energy: -81.733 Dist. restrs. and SS energy: 23.381 (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: 9 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -995.556545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.556545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.082717 (E_RNA) where: Base-Base interactions energy: -729.686 where: short stacking energy: -288.890 Base-Backbone interact. energy: 10.958 local terms energy: -293.354372 where: bonds (distance) C4'-P energy: -48.154 bonds (distance) P-C4' energy: -58.111 flat angles C4'-P-C4' energy: -69.056 flat angles P-C4'-P energy: -34.780 tors. eta vs tors. theta energy: -83.254 Dist. restrs. and SS energy: 16.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -906.981340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.981340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.429917 (E_RNA) where: Base-Base interactions energy: -670.488 where: short stacking energy: -265.493 Base-Backbone interact. energy: -0.282 local terms energy: -257.659454 where: bonds (distance) C4'-P energy: -39.086 bonds (distance) P-C4' energy: -54.227 flat angles C4'-P-C4' energy: -52.961 flat angles P-C4'-P energy: -37.163 tors. eta vs tors. theta energy: -74.223 Dist. restrs. and SS energy: 21.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -899.281149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.281149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.575080 (E_RNA) where: Base-Base interactions energy: -638.466 where: short stacking energy: -247.721 Base-Backbone interact. energy: -1.930 local terms energy: -276.178555 where: bonds (distance) C4'-P energy: -53.927 bonds (distance) P-C4' energy: -55.252 flat angles C4'-P-C4' energy: -62.119 flat angles P-C4'-P energy: -35.939 tors. eta vs tors. theta energy: -68.941 Dist. restrs. and SS energy: 17.294 (S_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: 152 Temperature: 1.350000 Total energy: -785.690141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.690141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.882043 (E_RNA) where: Base-Base interactions energy: -578.548 where: short stacking energy: -230.079 Base-Backbone interact. energy: -0.439 local terms energy: -222.895073 where: bonds (distance) C4'-P energy: -44.590 bonds (distance) P-C4' energy: -47.380 flat angles C4'-P-C4' energy: -47.955 flat angles P-C4'-P energy: -22.275 tors. eta vs tors. theta energy: -60.694 Dist. restrs. and SS energy: 16.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -1127.670566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.670566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.181524 (E_RNA) where: Base-Base interactions energy: -808.450 where: short stacking energy: -324.370 Base-Backbone interact. energy: 0.207 local terms energy: -333.938425 where: bonds (distance) C4'-P energy: -58.878 bonds (distance) P-C4' energy: -61.596 flat angles C4'-P-C4' energy: -68.855 flat angles P-C4'-P energy: -50.943 tors. eta vs tors. theta energy: -93.667 Dist. restrs. and SS energy: 14.511 (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: 8 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -1089.177794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.177794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.476076 (E_RNA) where: Base-Base interactions energy: -790.372 where: short stacking energy: -322.868 Base-Backbone interact. energy: 0.817 local terms energy: -317.920948 where: bonds (distance) C4'-P energy: -53.557 bonds (distance) P-C4' energy: -58.599 flat angles C4'-P-C4' energy: -66.820 flat angles P-C4'-P energy: -48.387 tors. eta vs tors. theta energy: -90.558 Dist. restrs. and SS energy: 18.298 (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: 10 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -1078.007941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.007941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.059988 (E_RNA) where: Base-Base interactions energy: -802.947 where: short stacking energy: -319.914 Base-Backbone interact. energy: 2.641 local terms energy: -297.753290 where: bonds (distance) C4'-P energy: -46.687 bonds (distance) P-C4' energy: -56.169 flat angles C4'-P-C4' energy: -54.525 flat angles P-C4'-P energy: -50.264 tors. eta vs tors. theta energy: -90.109 Dist. restrs. and SS energy: 20.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -1065.776404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.776404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.811347 (E_RNA) where: Base-Base interactions energy: -774.238 where: short stacking energy: -321.233 Base-Backbone interact. energy: 4.657 local terms energy: -312.230177 where: bonds (distance) C4'-P energy: -47.089 bonds (distance) P-C4' energy: -58.252 flat angles C4'-P-C4' energy: -64.902 flat angles P-C4'-P energy: -49.750 tors. eta vs tors. theta energy: -92.238 Dist. restrs. and SS energy: 16.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -1041.476217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.476217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.995652 (E_RNA) where: Base-Base interactions energy: -769.155 where: short stacking energy: -312.865 Base-Backbone interact. energy: -0.341 local terms energy: -296.499737 where: bonds (distance) C4'-P energy: -45.562 bonds (distance) P-C4' energy: -60.210 flat angles C4'-P-C4' energy: -61.587 flat angles P-C4'-P energy: -40.852 tors. eta vs tors. theta energy: -88.289 Dist. restrs. and SS energy: 24.519 (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: 3 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -1008.913020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.913020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.066625 (E_RNA) where: Base-Base interactions energy: -737.865 where: short stacking energy: -279.487 Base-Backbone interact. energy: 5.549 local terms energy: -295.751144 where: bonds (distance) C4'-P energy: -59.970 bonds (distance) P-C4' energy: -52.788 flat angles C4'-P-C4' energy: -57.877 flat angles P-C4'-P energy: -39.051 tors. eta vs tors. theta energy: -86.065 Dist. restrs. and SS energy: 19.154 (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: 9 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -1008.574582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.574582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.611326 (E_RNA) where: Base-Base interactions energy: -764.526 where: short stacking energy: -308.993 Base-Backbone interact. energy: 5.221 local terms energy: -266.306770 where: bonds (distance) C4'-P energy: -48.640 bonds (distance) P-C4' energy: -27.468 flat angles C4'-P-C4' energy: -63.609 flat angles P-C4'-P energy: -36.977 tors. eta vs tors. theta energy: -89.613 Dist. restrs. and SS energy: 17.037 (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: 153 Temperature: 1.250000 Total energy: -936.585066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.585066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.712912 (E_RNA) where: Base-Base interactions energy: -710.756 where: short stacking energy: -278.868 Base-Backbone interact. energy: -0.377 local terms energy: -245.580853 where: bonds (distance) C4'-P energy: -51.161 bonds (distance) P-C4' energy: -41.491 flat angles C4'-P-C4' energy: -52.904 flat angles P-C4'-P energy: -32.247 tors. eta vs tors. theta energy: -67.779 Dist. restrs. and SS energy: 20.128 (S_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: 153 Temperature: 1.300000 Total energy: -896.541384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.541384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.278007 (E_RNA) where: Base-Base interactions energy: -653.989 where: short stacking energy: -248.912 Base-Backbone interact. energy: 6.434 local terms energy: -267.722899 where: bonds (distance) C4'-P energy: -44.930 bonds (distance) P-C4' energy: -58.781 flat angles C4'-P-C4' energy: -60.811 flat angles P-C4'-P energy: -30.402 tors. eta vs tors. theta energy: -72.798 Dist. restrs. and SS energy: 18.737 (S_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: 153 Temperature: 1.350000 Total energy: -800.654778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.654778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.880914 (E_RNA) where: Base-Base interactions energy: -571.393 where: short stacking energy: -227.239 Base-Backbone interact. energy: 0.005 local terms energy: -244.493586 where: bonds (distance) C4'-P energy: -44.590 bonds (distance) P-C4' energy: -40.506 flat angles C4'-P-C4' energy: -61.699 flat angles P-C4'-P energy: -37.008 tors. eta vs tors. theta energy: -60.691 Dist. restrs. and SS energy: 15.226 (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: 1 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -1116.122278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.122278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.633026 (E_RNA) where: Base-Base interactions energy: -802.559 where: short stacking energy: -323.772 Base-Backbone interact. energy: 1.932 local terms energy: -331.006633 where: bonds (distance) C4'-P energy: -65.680 bonds (distance) P-C4' energy: -50.087 flat angles C4'-P-C4' energy: -62.512 flat angles P-C4'-P energy: -52.731 tors. eta vs tors. theta energy: -99.996 Dist. restrs. and SS energy: 15.511 (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: 8 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -1101.153944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.153944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.524086 (E_RNA) where: Base-Base interactions energy: -797.546 where: short stacking energy: -324.089 Base-Backbone interact. energy: 6.117 local terms energy: -326.095379 where: bonds (distance) C4'-P energy: -58.798 bonds (distance) P-C4' energy: -58.573 flat angles C4'-P-C4' energy: -67.226 flat angles P-C4'-P energy: -45.387 tors. eta vs tors. theta energy: -96.112 Dist. restrs. and SS energy: 16.370 (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: 10 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -1068.908128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.908128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.795984 (E_RNA) where: Base-Base interactions energy: -790.670 where: short stacking energy: -305.253 Base-Backbone interact. energy: 5.599 local terms energy: -304.724488 where: bonds (distance) C4'-P energy: -44.984 bonds (distance) P-C4' energy: -61.312 flat angles C4'-P-C4' energy: -64.765 flat angles P-C4'-P energy: -42.693 tors. eta vs tors. theta energy: -90.971 Dist. restrs. and SS energy: 20.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -1076.101025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.101025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.960513 (E_RNA) where: Base-Base interactions energy: -799.937 where: short stacking energy: -323.937 Base-Backbone interact. energy: 3.460 local terms energy: -296.483793 where: bonds (distance) C4'-P energy: -45.576 bonds (distance) P-C4' energy: -61.623 flat angles C4'-P-C4' energy: -64.700 flat angles P-C4'-P energy: -34.977 tors. eta vs tors. theta energy: -89.608 Dist. restrs. and SS energy: 16.859 (S_DIST_RNA) chem. 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: -1024.789589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.789589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.059083 (E_RNA) where: Base-Base interactions energy: -764.737 where: short stacking energy: -294.171 Base-Backbone interact. energy: -0.402 local terms energy: -285.920800 where: bonds (distance) C4'-P energy: -53.755 bonds (distance) P-C4' energy: -51.371 flat angles C4'-P-C4' energy: -65.492 flat angles P-C4'-P energy: -37.704 tors. eta vs tors. theta energy: -77.598 Dist. restrs. and SS energy: 26.269 (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: 3 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -1016.390732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.390732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.895267 (E_RNA) where: Base-Base interactions energy: -763.037 where: short stacking energy: -299.766 Base-Backbone interact. energy: 8.421 local terms energy: -280.279711 where: bonds (distance) C4'-P energy: -41.383 bonds (distance) P-C4' energy: -58.283 flat angles C4'-P-C4' energy: -56.414 flat angles P-C4'-P energy: -38.059 tors. eta vs tors. theta energy: -86.141 Dist. restrs. and SS energy: 18.505 (S_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: 154 Temperature: 1.200000 Total energy: -974.068771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.068771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.414617 (E_RNA) where: Base-Base interactions energy: -718.887 where: short stacking energy: -294.659 Base-Backbone interact. energy: -1.162 local terms energy: -266.365829 where: bonds (distance) C4'-P energy: -37.664 bonds (distance) P-C4' energy: -37.890 flat angles C4'-P-C4' energy: -60.460 flat angles P-C4'-P energy: -42.851 tors. eta vs tors. theta energy: -87.501 Dist. restrs. and SS energy: 12.346 (S_DIST_RNA) chem. 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: -937.898541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.898541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.392333 (E_RNA) where: Base-Base interactions energy: -697.530 where: short stacking energy: -270.075 Base-Backbone interact. energy: 5.025 local terms energy: -260.887579 where: bonds (distance) C4'-P energy: -49.459 bonds (distance) P-C4' energy: -49.426 flat angles C4'-P-C4' energy: -60.151 flat angles P-C4'-P energy: -31.433 tors. eta vs tors. theta energy: -70.418 Dist. restrs. and SS energy: 15.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -902.550983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.550983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.248883 (E_RNA) where: Base-Base interactions energy: -673.426 where: short stacking energy: -244.867 Base-Backbone interact. energy: 5.008 local terms energy: -253.831273 where: bonds (distance) C4'-P energy: -45.880 bonds (distance) P-C4' energy: -54.713 flat angles C4'-P-C4' energy: -54.938 flat angles P-C4'-P energy: -26.563 tors. eta vs tors. theta energy: -71.736 Dist. restrs. and SS energy: 19.698 (S_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: 154 Temperature: 1.350000 Total energy: -782.598747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.598747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.969153 (E_RNA) where: Base-Base interactions energy: -568.615 where: short stacking energy: -228.571 Base-Backbone interact. energy: -0.891 local terms energy: -228.462313 where: bonds (distance) C4'-P energy: -35.734 bonds (distance) P-C4' energy: -54.603 flat angles C4'-P-C4' energy: -50.758 flat angles P-C4'-P energy: -29.804 tors. eta vs tors. theta energy: -57.563 Dist. restrs. and SS energy: 15.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -1125.225919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.225919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.693609 (E_RNA) where: Base-Base interactions energy: -823.309 where: short stacking energy: -329.357 Base-Backbone interact. energy: 5.170 local terms energy: -321.554745 where: bonds (distance) C4'-P energy: -56.339 bonds (distance) P-C4' energy: -54.310 flat angles C4'-P-C4' energy: -66.502 flat angles P-C4'-P energy: -45.938 tors. eta vs tors. theta energy: -98.466 Dist. restrs. and SS energy: 14.468 (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: 10 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -1111.655584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.655584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.043871 (E_RNA) where: Base-Base interactions energy: -808.934 where: short stacking energy: -324.664 Base-Backbone interact. energy: 4.011 local terms energy: -327.121081 where: bonds (distance) C4'-P energy: -61.516 bonds (distance) P-C4' energy: -57.897 flat angles C4'-P-C4' energy: -62.673 flat angles P-C4'-P energy: -48.702 tors. eta vs tors. theta energy: -96.332 Dist. restrs. and SS energy: 20.388 (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: 8 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -1077.579358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.579358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.318060 (E_RNA) where: Base-Base interactions energy: -788.916 where: short stacking energy: -313.769 Base-Backbone interact. energy: -1.863 local terms energy: -302.539548 where: bonds (distance) C4'-P energy: -50.132 bonds (distance) P-C4' energy: -63.300 flat angles C4'-P-C4' energy: -57.477 flat angles P-C4'-P energy: -41.349 tors. eta vs tors. theta energy: -90.282 Dist. restrs. and SS energy: 15.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -1048.067351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.067351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.377366 (E_RNA) where: Base-Base interactions energy: -779.303 where: short stacking energy: -315.314 Base-Backbone interact. energy: -0.900 local terms energy: -290.175133 where: bonds (distance) C4'-P energy: -48.986 bonds (distance) P-C4' energy: -39.470 flat angles C4'-P-C4' energy: -67.668 flat angles P-C4'-P energy: -42.918 tors. eta vs tors. theta energy: -91.133 Dist. restrs. and SS energy: 22.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -1056.121138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.121138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.360696 (E_RNA) where: Base-Base interactions energy: -786.381 where: short stacking energy: -315.866 Base-Backbone interact. energy: 8.191 local terms energy: -295.170410 where: bonds (distance) C4'-P energy: -42.961 bonds (distance) P-C4' energy: -54.422 flat angles C4'-P-C4' energy: -65.014 flat angles P-C4'-P energy: -43.097 tors. eta vs tors. theta energy: -89.676 Dist. restrs. and SS energy: 17.240 (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: 9 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -984.950070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.950070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.558521 (E_RNA) where: Base-Base interactions energy: -735.731 where: short stacking energy: -298.865 Base-Backbone interact. energy: 1.393 local terms energy: -263.220131 where: bonds (distance) C4'-P energy: -45.835 bonds (distance) P-C4' energy: -42.600 flat angles C4'-P-C4' energy: -60.250 flat angles P-C4'-P energy: -28.529 tors. eta vs tors. theta energy: -86.007 Dist. restrs. and SS energy: 12.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -974.024676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.024676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.147272 (E_RNA) where: Base-Base interactions energy: -727.860 where: short stacking energy: -282.624 Base-Backbone interact. energy: 8.608 local terms energy: -273.894925 where: bonds (distance) C4'-P energy: -36.800 bonds (distance) P-C4' energy: -55.188 flat angles C4'-P-C4' energy: -60.082 flat angles P-C4'-P energy: -40.293 tors. eta vs tors. theta energy: -81.531 Dist. restrs. and SS energy: 19.123 (S_DIST_RNA) chem. 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: -915.593676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.593676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.084459 (E_RNA) where: Base-Base interactions energy: -672.162 where: short stacking energy: -280.951 Base-Backbone interact. energy: 0.618 local terms energy: -256.540580 where: bonds (distance) C4'-P energy: -41.222 bonds (distance) P-C4' energy: -53.185 flat angles C4'-P-C4' energy: -46.975 flat angles P-C4'-P energy: -38.942 tors. eta vs tors. theta energy: -76.218 Dist. restrs. and SS energy: 12.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -887.034238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.034238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.504495 (E_RNA) where: Base-Base interactions energy: -650.358 where: short stacking energy: -241.665 Base-Backbone interact. energy: -0.083 local terms energy: -258.063689 where: bonds (distance) C4'-P energy: -52.234 bonds (distance) P-C4' energy: -49.513 flat angles C4'-P-C4' energy: -55.699 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -75.165 Dist. restrs. and SS energy: 21.470 (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: 6 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -768.369478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.369478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.484384 (E_RNA) where: Base-Base interactions energy: -554.382 where: short stacking energy: -219.703 Base-Backbone interact. energy: -0.831 local terms energy: -231.271497 where: bonds (distance) C4'-P energy: -44.324 bonds (distance) P-C4' energy: -34.631 flat angles C4'-P-C4' energy: -55.336 flat angles P-C4'-P energy: -30.473 tors. eta vs tors. theta energy: -66.507 Dist. restrs. and SS energy: 18.115 (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: 1 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -1119.760183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.760183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.982596 (E_RNA) where: Base-Base interactions energy: -826.587 where: short stacking energy: -328.792 Base-Backbone interact. energy: -1.740 local terms energy: -305.655264 where: bonds (distance) C4'-P energy: -44.557 bonds (distance) P-C4' energy: -55.175 flat angles C4'-P-C4' energy: -68.731 flat angles P-C4'-P energy: -41.162 tors. eta vs tors. theta energy: -96.031 Dist. restrs. and SS energy: 14.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -1109.308627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.308627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.522166 (E_RNA) where: Base-Base interactions energy: -824.587 where: short stacking energy: -339.002 Base-Backbone interact. energy: 4.159 local terms energy: -311.095017 where: bonds (distance) C4'-P energy: -60.370 bonds (distance) P-C4' energy: -59.505 flat angles C4'-P-C4' energy: -60.459 flat angles P-C4'-P energy: -37.615 tors. eta vs tors. theta energy: -93.146 Dist. restrs. and SS energy: 22.214 (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: 8 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -1077.242958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.242958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.464179 (E_RNA) where: Base-Base interactions energy: -780.199 where: short stacking energy: -316.152 Base-Backbone interact. energy: 6.711 local terms energy: -317.976539 where: bonds (distance) C4'-P energy: -51.949 bonds (distance) P-C4' energy: -61.834 flat angles C4'-P-C4' energy: -59.395 flat angles P-C4'-P energy: -48.479 tors. eta vs tors. theta energy: -96.319 Dist. restrs. and SS energy: 14.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -1044.539587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.539587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.078486 (E_RNA) where: Base-Base interactions energy: -771.871 where: short stacking energy: -314.554 Base-Backbone interact. energy: -0.423 local terms energy: -296.784364 where: bonds (distance) C4'-P energy: -53.232 bonds (distance) P-C4' energy: -50.898 flat angles C4'-P-C4' energy: -60.165 flat angles P-C4'-P energy: -45.057 tors. eta vs tors. theta energy: -87.432 Dist. restrs. and SS energy: 24.539 (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: 7 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -1043.451778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.451778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.122510 (E_RNA) where: Base-Base interactions energy: -765.472 where: short stacking energy: -296.112 Base-Backbone interact. energy: 6.013 local terms energy: -299.663849 where: bonds (distance) C4'-P energy: -65.444 bonds (distance) P-C4' energy: -50.087 flat angles C4'-P-C4' energy: -59.835 flat angles P-C4'-P energy: -34.040 tors. eta vs tors. theta energy: -90.258 Dist. restrs. and SS energy: 15.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -992.435385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.435385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.570352 (E_RNA) where: Base-Base interactions energy: -725.114 where: short stacking energy: -296.839 Base-Backbone interact. energy: -1.072 local terms energy: -282.384139 where: bonds (distance) C4'-P energy: -48.978 bonds (distance) P-C4' energy: -51.423 flat angles C4'-P-C4' energy: -59.946 flat angles P-C4'-P energy: -39.003 tors. eta vs tors. theta energy: -83.035 Dist. restrs. and SS energy: 16.135 (S_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: 156 Temperature: 1.200000 Total energy: -969.937958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.937958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.406999 (E_RNA) where: Base-Base interactions energy: -713.595 where: short stacking energy: -287.328 Base-Backbone interact. energy: 4.746 local terms energy: -281.558193 where: bonds (distance) C4'-P energy: -63.045 bonds (distance) P-C4' energy: -41.201 flat angles C4'-P-C4' energy: -54.693 flat angles P-C4'-P energy: -38.648 tors. eta vs tors. theta energy: -83.971 Dist. restrs. and SS energy: 20.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -959.420688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.420688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.388444 (E_RNA) where: Base-Base interactions energy: -694.443 where: short stacking energy: -285.247 Base-Backbone interact. energy: 0.052 local terms energy: -280.996910 where: bonds (distance) C4'-P energy: -55.724 bonds (distance) P-C4' energy: -55.125 flat angles C4'-P-C4' energy: -56.630 flat angles P-C4'-P energy: -29.405 tors. eta vs tors. theta energy: -84.113 Dist. restrs. and SS energy: 15.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -906.598291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.598291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.593619 (E_RNA) where: Base-Base interactions energy: -674.788 where: short stacking energy: -272.196 Base-Backbone interact. energy: 0.333 local terms energy: -253.139308 where: bonds (distance) C4'-P energy: -46.377 bonds (distance) P-C4' energy: -49.766 flat angles C4'-P-C4' energy: -39.097 flat angles P-C4'-P energy: -39.398 tors. eta vs tors. theta energy: -78.501 Dist. restrs. and SS energy: 20.995 (S_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: 156 Temperature: 1.350000 Total energy: -760.037223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.037223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.866439 (E_RNA) where: Base-Base interactions energy: -542.124 where: short stacking energy: -202.923 Base-Backbone interact. energy: 1.787 local terms energy: -234.530398 where: bonds (distance) C4'-P energy: -48.601 bonds (distance) P-C4' energy: -48.059 flat angles C4'-P-C4' energy: -54.568 flat angles P-C4'-P energy: -40.171 tors. eta vs tors. theta energy: -43.131 Dist. restrs. and SS energy: 14.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -1143.852346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.852346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1159.455651 (E_RNA) where: Base-Base interactions energy: -843.118 where: short stacking energy: -315.218 Base-Backbone interact. energy: -1.129 local terms energy: -315.209030 where: bonds (distance) C4'-P energy: -55.719 bonds (distance) P-C4' energy: -58.847 flat angles C4'-P-C4' energy: -62.289 flat angles P-C4'-P energy: -48.513 tors. eta vs tors. theta energy: -89.841 Dist. restrs. and SS energy: 15.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -1107.783662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.783662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.232529 (E_RNA) where: Base-Base interactions energy: -817.019 where: short stacking energy: -334.468 Base-Backbone interact. energy: 7.904 local terms energy: -319.116786 where: bonds (distance) C4'-P energy: -55.700 bonds (distance) P-C4' energy: -54.402 flat angles C4'-P-C4' energy: -63.822 flat angles P-C4'-P energy: -47.973 tors. eta vs tors. theta energy: -97.220 Dist. restrs. and SS energy: 20.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -1077.502437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.502437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.146925 (E_RNA) where: Base-Base interactions energy: -777.641 where: short stacking energy: -309.915 Base-Backbone interact. energy: -0.559 local terms energy: -312.947810 where: bonds (distance) C4'-P energy: -55.314 bonds (distance) P-C4' energy: -60.174 flat angles C4'-P-C4' energy: -62.788 flat angles P-C4'-P energy: -44.058 tors. eta vs tors. theta energy: -90.613 Dist. restrs. and SS energy: 13.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -1059.657243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.657243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.308554 (E_RNA) where: Base-Base interactions energy: -778.937 where: short stacking energy: -319.034 Base-Backbone interact. energy: 6.145 local terms energy: -304.515988 where: bonds (distance) C4'-P energy: -54.238 bonds (distance) P-C4' energy: -58.099 flat angles C4'-P-C4' energy: -61.018 flat angles P-C4'-P energy: -46.019 tors. eta vs tors. theta energy: -85.142 Dist. restrs. and SS energy: 17.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -1043.023034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.023034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.794953 (E_RNA) where: Base-Base interactions energy: -764.646 where: short stacking energy: -296.913 Base-Backbone interact. energy: -0.507 local terms energy: -299.642529 where: bonds (distance) C4'-P energy: -56.079 bonds (distance) P-C4' energy: -48.901 flat angles C4'-P-C4' energy: -60.151 flat angles P-C4'-P energy: -44.640 tors. eta vs tors. theta energy: -89.871 Dist. restrs. and SS energy: 21.772 (S_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: 157 Temperature: 1.150000 Total energy: -1015.497552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.497552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.166679 (E_RNA) where: Base-Base interactions energy: -759.741 where: short stacking energy: -296.575 Base-Backbone interact. energy: 6.347 local terms energy: -281.772474 where: bonds (distance) C4'-P energy: -52.766 bonds (distance) P-C4' energy: -46.623 flat angles C4'-P-C4' energy: -51.702 flat angles P-C4'-P energy: -45.740 tors. eta vs tors. theta energy: -84.942 Dist. restrs. and SS energy: 19.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -986.931096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.931096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.786246 (E_RNA) where: Base-Base interactions energy: -727.267 where: short stacking energy: -283.019 Base-Backbone interact. energy: 0.155 local terms energy: -275.674086 where: bonds (distance) C4'-P energy: -57.399 bonds (distance) P-C4' energy: -41.940 flat angles C4'-P-C4' energy: -58.902 flat angles P-C4'-P energy: -33.085 tors. eta vs tors. theta energy: -84.348 Dist. restrs. and SS energy: 15.855 (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: 2 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -914.627551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.627551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.908190 (E_RNA) where: Base-Base interactions energy: -683.416 where: short stacking energy: -262.179 Base-Backbone interact. energy: 1.259 local terms energy: -248.750985 where: bonds (distance) C4'-P energy: -46.730 bonds (distance) P-C4' energy: -50.796 flat angles C4'-P-C4' energy: -57.647 flat angles P-C4'-P energy: -17.404 tors. eta vs tors. theta energy: -76.174 Dist. restrs. and SS energy: 16.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -925.389827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.389827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.725325 (E_RNA) where: Base-Base interactions energy: -659.799 where: short stacking energy: -271.740 Base-Backbone interact. energy: -0.042 local terms energy: -283.884766 where: bonds (distance) C4'-P energy: -50.438 bonds (distance) P-C4' energy: -54.449 flat angles C4'-P-C4' energy: -59.949 flat angles P-C4'-P energy: -34.765 tors. eta vs tors. theta energy: -84.284 Dist. restrs. and SS energy: 18.335 (S_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: 157 Temperature: 1.350000 Total energy: -769.605013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.605013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.022045 (E_RNA) where: Base-Base interactions energy: -583.011 where: short stacking energy: -223.785 Base-Backbone interact. energy: 1.620 local terms energy: -211.631730 where: bonds (distance) C4'-P energy: -42.700 bonds (distance) P-C4' energy: -38.502 flat angles C4'-P-C4' energy: -48.437 flat angles P-C4'-P energy: -22.197 tors. eta vs tors. theta energy: -59.796 Dist. restrs. and SS energy: 23.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -1138.074029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.074029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.550642 (E_RNA) where: Base-Base interactions energy: -829.400 where: short stacking energy: -330.339 Base-Backbone interact. energy: 4.870 local terms energy: -329.021175 where: bonds (distance) C4'-P energy: -60.604 bonds (distance) P-C4' energy: -58.643 flat angles C4'-P-C4' energy: -66.756 flat angles P-C4'-P energy: -49.095 tors. eta vs tors. theta energy: -93.922 Dist. restrs. and SS energy: 15.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -1093.411788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.411788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.337292 (E_RNA) where: Base-Base interactions energy: -799.488 where: short stacking energy: -314.202 Base-Backbone interact. energy: -1.021 local terms energy: -311.828312 where: bonds (distance) C4'-P energy: -55.170 bonds (distance) P-C4' energy: -62.411 flat angles C4'-P-C4' energy: -62.305 flat angles P-C4'-P energy: -37.666 tors. eta vs tors. theta energy: -94.277 Dist. restrs. and SS energy: 18.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -1096.090351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.090351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.985535 (E_RNA) where: Base-Base interactions energy: -798.533 where: short stacking energy: -330.652 Base-Backbone interact. energy: -1.599 local terms energy: -313.853443 where: bonds (distance) C4'-P energy: -49.483 bonds (distance) P-C4' energy: -57.296 flat angles C4'-P-C4' energy: -64.677 flat angles P-C4'-P energy: -48.275 tors. eta vs tors. theta energy: -94.122 Dist. restrs. and SS energy: 17.895 (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: 8 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -1086.018440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.018440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.182074 (E_RNA) where: Base-Base interactions energy: -792.101 where: short stacking energy: -322.901 Base-Backbone interact. energy: -0.865 local terms energy: -310.216054 where: bonds (distance) C4'-P energy: -48.191 bonds (distance) P-C4' energy: -59.323 flat angles C4'-P-C4' energy: -63.561 flat angles P-C4'-P energy: -43.730 tors. eta vs tors. theta energy: -95.410 Dist. restrs. and SS energy: 17.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -1048.290394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.290394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.522609 (E_RNA) where: Base-Base interactions energy: -776.900 where: short stacking energy: -305.028 Base-Backbone interact. energy: 4.715 local terms energy: -297.337794 where: bonds (distance) C4'-P energy: -53.272 bonds (distance) P-C4' energy: -45.490 flat angles C4'-P-C4' energy: -68.005 flat angles P-C4'-P energy: -46.261 tors. eta vs tors. theta energy: -84.309 Dist. restrs. and SS energy: 21.232 (S_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: 158 Temperature: 1.150000 Total energy: -1032.114703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.114703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.078969 (E_RNA) where: Base-Base interactions energy: -765.660 where: short stacking energy: -303.823 Base-Backbone interact. energy: 5.876 local terms energy: -293.294203 where: bonds (distance) C4'-P energy: -49.120 bonds (distance) P-C4' energy: -50.976 flat angles C4'-P-C4' energy: -64.927 flat angles P-C4'-P energy: -42.254 tors. eta vs tors. theta energy: -86.017 Dist. restrs. and SS energy: 20.964 (S_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: 158 Temperature: 1.200000 Total energy: -952.358770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.358770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.112601 (E_RNA) where: Base-Base interactions energy: -697.067 where: short stacking energy: -275.369 Base-Backbone interact. energy: -0.564 local terms energy: -275.481386 where: bonds (distance) C4'-P energy: -51.983 bonds (distance) P-C4' energy: -47.562 flat angles C4'-P-C4' energy: -57.599 flat angles P-C4'-P energy: -32.846 tors. eta vs tors. theta energy: -85.492 Dist. restrs. and SS energy: 20.754 (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: 9 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -989.764148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.764148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.792889 (E_RNA) where: Base-Base interactions energy: -724.073 where: short stacking energy: -280.128 Base-Backbone interact. energy: 0.574 local terms energy: -282.293645 where: bonds (distance) C4'-P energy: -57.911 bonds (distance) P-C4' energy: -38.848 flat angles C4'-P-C4' energy: -59.016 flat angles P-C4'-P energy: -39.632 tors. eta vs tors. theta energy: -86.886 Dist. restrs. and SS energy: 16.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -928.773208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.773208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.467411 (E_RNA) where: Base-Base interactions energy: -696.903 where: short stacking energy: -279.573 Base-Backbone interact. energy: 4.748 local terms energy: -250.312555 where: bonds (distance) C4'-P energy: -39.007 bonds (distance) P-C4' energy: -49.353 flat angles C4'-P-C4' energy: -53.247 flat angles P-C4'-P energy: -30.178 tors. eta vs tors. theta energy: -78.526 Dist. restrs. and SS energy: 13.694 (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: 6 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -783.039252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.039252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.919513 (E_RNA) where: Base-Base interactions energy: -567.712 where: short stacking energy: -229.906 Base-Backbone interact. energy: -0.786 local terms energy: -225.421365 where: bonds (distance) C4'-P energy: -29.666 bonds (distance) P-C4' energy: -42.163 flat angles C4'-P-C4' energy: -52.561 flat angles P-C4'-P energy: -35.416 tors. eta vs tors. theta energy: -65.614 Dist. restrs. and SS energy: 10.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -1120.672553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.672553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.330441 (E_RNA) where: Base-Base interactions energy: -816.619 where: short stacking energy: -331.499 Base-Backbone interact. energy: 4.469 local terms energy: -325.180713 where: bonds (distance) C4'-P energy: -57.741 bonds (distance) P-C4' energy: -54.970 flat angles C4'-P-C4' energy: -68.258 flat angles P-C4'-P energy: -51.792 tors. eta vs tors. theta energy: -92.421 Dist. restrs. and SS energy: 16.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -1091.718871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.718871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.413421 (E_RNA) where: Base-Base interactions energy: -798.595 where: short stacking energy: -327.783 Base-Backbone interact. energy: -1.140 local terms energy: -306.679275 where: bonds (distance) C4'-P energy: -52.456 bonds (distance) P-C4' energy: -50.800 flat angles C4'-P-C4' energy: -65.898 flat angles P-C4'-P energy: -44.499 tors. eta vs tors. theta energy: -93.026 Dist. restrs. and SS energy: 14.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -1081.416277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.416277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.770170 (E_RNA) where: Base-Base interactions energy: -790.328 where: short stacking energy: -310.734 Base-Backbone interact. energy: 4.411 local terms energy: -314.853430 where: bonds (distance) C4'-P energy: -59.205 bonds (distance) P-C4' energy: -57.863 flat angles C4'-P-C4' energy: -63.746 flat angles P-C4'-P energy: -45.048 tors. eta vs tors. theta energy: -88.993 Dist. restrs. and SS energy: 19.354 (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: 8 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -1061.540166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.540166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.233405 (E_RNA) where: Base-Base interactions energy: -788.168 where: short stacking energy: -329.831 Base-Backbone interact. energy: 0.557 local terms energy: -287.621812 where: bonds (distance) C4'-P energy: -43.823 bonds (distance) P-C4' energy: -41.575 flat angles C4'-P-C4' energy: -62.021 flat angles P-C4'-P energy: -44.287 tors. eta vs tors. theta energy: -95.916 Dist. restrs. and SS energy: 13.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -1049.872717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.872717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.248935 (E_RNA) where: Base-Base interactions energy: -783.851 where: short stacking energy: -298.430 Base-Backbone interact. energy: 4.931 local terms energy: -293.328785 where: bonds (distance) C4'-P energy: -58.287 bonds (distance) P-C4' energy: -58.417 flat angles C4'-P-C4' energy: -54.182 flat angles P-C4'-P energy: -42.551 tors. eta vs tors. theta energy: -79.892 Dist. restrs. and SS energy: 22.376 (S_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: 159 Temperature: 1.150000 Total energy: -1024.341731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.341731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.210189 (E_RNA) where: Base-Base interactions energy: -774.641 where: short stacking energy: -312.968 Base-Backbone interact. energy: 5.710 local terms energy: -278.279027 where: bonds (distance) C4'-P energy: -50.978 bonds (distance) P-C4' energy: -43.209 flat angles C4'-P-C4' energy: -58.561 flat angles P-C4'-P energy: -34.244 tors. eta vs tors. theta energy: -91.287 Dist. restrs. and SS energy: 22.868 (S_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: 159 Temperature: 1.200000 Total energy: -956.082971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.082971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.370769 (E_RNA) where: Base-Base interactions energy: -718.042 where: short stacking energy: -287.111 Base-Backbone interact. energy: -2.532 local terms energy: -259.796794 where: bonds (distance) C4'-P energy: -38.603 bonds (distance) P-C4' energy: -43.894 flat angles C4'-P-C4' energy: -62.430 flat angles P-C4'-P energy: -33.957 tors. eta vs tors. theta energy: -80.913 Dist. restrs. and SS energy: 24.288 (S_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: 159 Temperature: 1.250000 Total energy: -979.010736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.010736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.693128 (E_RNA) where: Base-Base interactions energy: -722.354 where: short stacking energy: -284.294 Base-Backbone interact. energy: -0.682 local terms energy: -270.656435 where: bonds (distance) C4'-P energy: -48.043 bonds (distance) P-C4' energy: -47.794 flat angles C4'-P-C4' energy: -49.548 flat angles P-C4'-P energy: -39.381 tors. eta vs tors. theta energy: -85.890 Dist. restrs. and SS energy: 14.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -896.659664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.659664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.398242 (E_RNA) where: Base-Base interactions energy: -676.888 where: short stacking energy: -264.697 Base-Backbone interact. energy: -1.891 local terms energy: -233.619167 where: bonds (distance) C4'-P energy: -36.544 bonds (distance) P-C4' energy: -41.088 flat angles C4'-P-C4' energy: -49.725 flat angles P-C4'-P energy: -40.357 tors. eta vs tors. theta energy: -65.904 Dist. restrs. and SS energy: 15.739 (S_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: 159 Temperature: 1.350000 Total energy: -766.921387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.921387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.429755 (E_RNA) where: Base-Base interactions energy: -544.224 where: short stacking energy: -213.341 Base-Backbone interact. energy: -2.068 local terms energy: -236.137893 where: bonds (distance) C4'-P energy: -39.438 bonds (distance) P-C4' energy: -45.655 flat angles C4'-P-C4' energy: -49.270 flat angles P-C4'-P energy: -37.726 tors. eta vs tors. theta energy: -64.049 Dist. restrs. and SS energy: 15.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -1127.765630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.765630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.096665 (E_RNA) where: Base-Base interactions energy: -813.994 where: short stacking energy: -328.237 Base-Backbone interact. energy: -2.133 local terms energy: -325.969405 where: bonds (distance) C4'-P energy: -59.433 bonds (distance) P-C4' energy: -65.021 flat angles C4'-P-C4' energy: -60.261 flat angles P-C4'-P energy: -43.878 tors. eta vs tors. theta energy: -97.377 Dist. restrs. and SS energy: 14.331 (S_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: 160 Temperature: 0.950000 Total energy: -1092.647379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.647379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.633688 (E_RNA) where: Base-Base interactions energy: -801.074 where: short stacking energy: -320.778 Base-Backbone interact. energy: -1.054 local terms energy: -307.505256 where: bonds (distance) C4'-P energy: -61.434 bonds (distance) P-C4' energy: -59.916 flat angles C4'-P-C4' energy: -64.272 flat angles P-C4'-P energy: -34.453 tors. eta vs tors. theta energy: -87.430 Dist. restrs. and SS energy: 16.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -1089.229701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.229701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.046755 (E_RNA) where: Base-Base interactions energy: -800.661 where: short stacking energy: -313.123 Base-Backbone interact. energy: 1.435 local terms energy: -304.820103 where: bonds (distance) C4'-P energy: -42.490 bonds (distance) P-C4' energy: -60.523 flat angles C4'-P-C4' energy: -61.906 flat angles P-C4'-P energy: -48.921 tors. eta vs tors. theta energy: -90.979 Dist. restrs. and SS energy: 14.817 (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: 10 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -1078.200641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.200641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.703665 (E_RNA) where: Base-Base interactions energy: -801.291 where: short stacking energy: -311.881 Base-Backbone interact. energy: 5.102 local terms energy: -304.514771 where: bonds (distance) C4'-P energy: -51.632 bonds (distance) P-C4' energy: -63.500 flat angles C4'-P-C4' energy: -65.043 flat angles P-C4'-P energy: -32.539 tors. eta vs tors. theta energy: -91.800 Dist. restrs. and SS energy: 22.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -1041.478920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.478920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.926980 (E_RNA) where: Base-Base interactions energy: -774.169 where: short stacking energy: -306.744 Base-Backbone interact. energy: 4.818 local terms energy: -292.575982 where: bonds (distance) C4'-P energy: -49.455 bonds (distance) P-C4' energy: -48.273 flat angles C4'-P-C4' energy: -58.133 flat angles P-C4'-P energy: -49.296 tors. eta vs tors. theta energy: -87.420 Dist. restrs. and SS energy: 20.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -1014.619205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.619205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.598470 (E_RNA) where: Base-Base interactions energy: -768.160 where: short stacking energy: -289.966 Base-Backbone interact. energy: 5.209 local terms energy: -277.647376 where: bonds (distance) C4'-P energy: -40.631 bonds (distance) P-C4' energy: -48.465 flat angles C4'-P-C4' energy: -60.438 flat angles P-C4'-P energy: -43.393 tors. eta vs tors. theta energy: -84.719 Dist. restrs. and SS energy: 25.979 (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: 9 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -991.142117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.142117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.435617 (E_RNA) where: Base-Base interactions energy: -715.334 where: short stacking energy: -273.930 Base-Backbone interact. energy: -1.392 local terms energy: -290.709983 where: bonds (distance) C4'-P energy: -52.042 bonds (distance) P-C4' energy: -51.419 flat angles C4'-P-C4' energy: -61.730 flat angles P-C4'-P energy: -38.930 tors. eta vs tors. theta energy: -86.590 Dist. restrs. and SS energy: 16.293 (S_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: 160 Temperature: 1.250000 Total energy: -929.346618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.346618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.984604 (E_RNA) where: Base-Base interactions energy: -700.576 where: short stacking energy: -280.383 Base-Backbone interact. energy: 3.920 local terms energy: -258.328097 where: bonds (distance) C4'-P energy: -44.598 bonds (distance) P-C4' energy: -37.659 flat angles C4'-P-C4' energy: -50.869 flat angles P-C4'-P energy: -38.587 tors. eta vs tors. theta energy: -86.616 Dist. restrs. and SS energy: 25.638 (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: 5 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -942.718119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.718119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.977720 (E_RNA) where: Base-Base interactions energy: -697.408 where: short stacking energy: -286.824 Base-Backbone interact. energy: 2.905 local terms energy: -262.475199 where: bonds (distance) C4'-P energy: -41.780 bonds (distance) P-C4' energy: -51.754 flat angles C4'-P-C4' energy: -60.155 flat angles P-C4'-P energy: -36.581 tors. eta vs tors. theta energy: -72.205 Dist. restrs. and SS energy: 14.260 (S_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: 160 Temperature: 1.350000 Total energy: -738.480855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.480855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.060741 (E_RNA) where: Base-Base interactions energy: -547.717 where: short stacking energy: -208.867 Base-Backbone interact. energy: 2.536 local terms energy: -206.879644 where: bonds (distance) C4'-P energy: -46.045 bonds (distance) P-C4' energy: -36.211 flat angles C4'-P-C4' energy: -47.976 flat angles P-C4'-P energy: -29.248 tors. eta vs tors. theta energy: -47.400 Dist. restrs. and SS energy: 13.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -1119.118535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.118535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.203975 (E_RNA) where: Base-Base interactions energy: -834.288 where: short stacking energy: -331.492 Base-Backbone interact. energy: 5.235 local terms energy: -308.151056 where: bonds (distance) C4'-P energy: -53.193 bonds (distance) P-C4' energy: -53.765 flat angles C4'-P-C4' energy: -64.292 flat angles P-C4'-P energy: -44.972 tors. eta vs tors. theta energy: -91.930 Dist. restrs. and SS energy: 18.085 (S_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: 161 Temperature: 0.950000 Total energy: -1098.256101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.256101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.382084 (E_RNA) where: Base-Base interactions energy: -778.832 where: short stacking energy: -331.047 Base-Backbone interact. energy: 0.767 local terms energy: -336.317973 where: bonds (distance) C4'-P energy: -63.794 bonds (distance) P-C4' energy: -60.350 flat angles C4'-P-C4' energy: -66.745 flat angles P-C4'-P energy: -43.424 tors. eta vs tors. theta energy: -102.005 Dist. restrs. and SS energy: 16.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -1096.108362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.108362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.817970 (E_RNA) where: Base-Base interactions energy: -794.291 where: short stacking energy: -321.052 Base-Backbone interact. energy: -1.428 local terms energy: -317.099586 where: bonds (distance) C4'-P energy: -47.901 bonds (distance) P-C4' energy: -63.758 flat angles C4'-P-C4' energy: -69.178 flat angles P-C4'-P energy: -39.488 tors. eta vs tors. theta energy: -96.775 Dist. restrs. and SS energy: 16.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -1059.606913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.606913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.039947 (E_RNA) where: Base-Base interactions energy: -796.217 where: short stacking energy: -312.852 Base-Backbone interact. energy: 8.013 local terms energy: -290.836075 where: bonds (distance) C4'-P energy: -49.126 bonds (distance) P-C4' energy: -54.622 flat angles C4'-P-C4' energy: -63.600 flat angles P-C4'-P energy: -37.540 tors. eta vs tors. theta energy: -85.948 Dist. restrs. and SS energy: 19.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -1049.792766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.792766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.016583 (E_RNA) where: Base-Base interactions energy: -769.217 where: short stacking energy: -320.137 Base-Backbone interact. energy: 5.024 local terms energy: -308.823593 where: bonds (distance) C4'-P energy: -55.781 bonds (distance) P-C4' energy: -47.271 flat angles C4'-P-C4' energy: -68.325 flat angles P-C4'-P energy: -45.838 tors. eta vs tors. theta energy: -91.608 Dist. restrs. and SS energy: 23.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -1028.273627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.273627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.495012 (E_RNA) where: Base-Base interactions energy: -753.386 where: short stacking energy: -300.521 Base-Backbone interact. energy: 3.135 local terms energy: -292.244289 where: bonds (distance) C4'-P energy: -47.915 bonds (distance) P-C4' energy: -48.719 flat angles C4'-P-C4' energy: -59.710 flat angles P-C4'-P energy: -50.600 tors. eta vs tors. theta energy: -85.301 Dist. restrs. and SS energy: 14.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -981.055589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.055589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.616625 (E_RNA) where: Base-Base interactions energy: -711.489 where: short stacking energy: -282.617 Base-Backbone interact. energy: -1.389 local terms energy: -286.737955 where: bonds (distance) C4'-P energy: -51.750 bonds (distance) P-C4' energy: -51.588 flat angles C4'-P-C4' energy: -60.124 flat angles P-C4'-P energy: -42.035 tors. eta vs tors. theta energy: -81.240 Dist. restrs. and SS energy: 18.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -936.306297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.306297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.479238 (E_RNA) where: Base-Base interactions energy: -689.326 where: short stacking energy: -278.389 Base-Backbone interact. energy: 0.689 local terms energy: -260.841699 where: bonds (distance) C4'-P energy: -43.503 bonds (distance) P-C4' energy: -50.175 flat angles C4'-P-C4' energy: -58.323 flat angles P-C4'-P energy: -30.993 tors. eta vs tors. theta energy: -77.848 Dist. restrs. and SS energy: 13.173 (S_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: 161 Temperature: 1.300000 Total energy: -884.966979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.966979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.987461 (E_RNA) where: Base-Base interactions energy: -683.226 where: short stacking energy: -264.317 Base-Backbone interact. energy: 7.813 local terms energy: -225.573951 where: bonds (distance) C4'-P energy: -28.414 bonds (distance) P-C4' energy: -47.176 flat angles C4'-P-C4' energy: -47.065 flat angles P-C4'-P energy: -28.260 tors. eta vs tors. theta energy: -74.659 Dist. restrs. and SS energy: 16.020 (S_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: 161 Temperature: 1.350000 Total energy: -746.367375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.367375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.945158 (E_RNA) where: Base-Base interactions energy: -534.475 where: short stacking energy: -208.298 Base-Backbone interact. energy: 0.544 local terms energy: -228.014194 where: bonds (distance) C4'-P energy: -46.824 bonds (distance) P-C4' energy: -54.589 flat angles C4'-P-C4' energy: -51.361 flat angles P-C4'-P energy: -23.025 tors. eta vs tors. theta energy: -52.216 Dist. restrs. and SS energy: 15.578 (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: 1 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -1120.208585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.208585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.399214 (E_RNA) where: Base-Base interactions energy: -828.511 where: short stacking energy: -332.455 Base-Backbone interact. energy: 6.006 local terms energy: -315.894574 where: bonds (distance) C4'-P energy: -52.746 bonds (distance) P-C4' energy: -63.372 flat angles C4'-P-C4' energy: -63.942 flat angles P-C4'-P energy: -47.763 tors. eta vs tors. theta energy: -88.071 Dist. restrs. and SS energy: 18.191 (S_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: 162 Temperature: 0.950000 Total energy: -1117.564460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.564460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.616129 (E_RNA) where: Base-Base interactions energy: -806.810 where: short stacking energy: -326.136 Base-Backbone interact. energy: 5.573 local terms energy: -331.379446 where: bonds (distance) C4'-P energy: -65.098 bonds (distance) P-C4' energy: -55.261 flat angles C4'-P-C4' energy: -68.124 flat angles P-C4'-P energy: -48.535 tors. eta vs tors. theta energy: -94.361 Dist. restrs. and SS energy: 15.052 (S_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: 162 Temperature: 1.000000 Total energy: -1081.563785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.563785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.296101 (E_RNA) where: Base-Base interactions energy: -778.614 where: short stacking energy: -320.646 Base-Backbone interact. energy: -1.147 local terms energy: -316.535190 where: bonds (distance) C4'-P energy: -56.858 bonds (distance) P-C4' energy: -60.786 flat angles C4'-P-C4' energy: -55.704 flat angles P-C4'-P energy: -50.683 tors. eta vs tors. theta energy: -92.505 Dist. restrs. and SS energy: 14.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -1056.675481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.675481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.330295 (E_RNA) where: Base-Base interactions energy: -786.859 where: short stacking energy: -313.298 Base-Backbone interact. energy: 4.919 local terms energy: -296.390802 where: bonds (distance) C4'-P energy: -49.580 bonds (distance) P-C4' energy: -63.494 flat angles C4'-P-C4' energy: -63.385 flat angles P-C4'-P energy: -29.551 tors. eta vs tors. theta energy: -90.380 Dist. restrs. and SS energy: 21.655 (S_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: 162 Temperature: 1.100000 Total energy: -1026.261507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.261507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.416872 (E_RNA) where: Base-Base interactions energy: -776.408 where: short stacking energy: -316.281 Base-Backbone interact. energy: 6.323 local terms energy: -275.331870 where: bonds (distance) C4'-P energy: -47.083 bonds (distance) P-C4' energy: -45.486 flat angles C4'-P-C4' energy: -53.381 flat angles P-C4'-P energy: -41.829 tors. eta vs tors. theta energy: -87.553 Dist. restrs. and SS energy: 19.155 (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: 9 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -1026.203049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.203049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.462967 (E_RNA) where: Base-Base interactions energy: -743.312 where: short stacking energy: -295.655 Base-Backbone interact. energy: 5.762 local terms energy: -302.913169 where: bonds (distance) C4'-P energy: -57.139 bonds (distance) P-C4' energy: -51.915 flat angles C4'-P-C4' energy: -69.277 flat angles P-C4'-P energy: -36.552 tors. eta vs tors. theta energy: -88.031 Dist. restrs. and SS energy: 14.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -956.973738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.973738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.424884 (E_RNA) where: Base-Base interactions energy: -704.145 where: short stacking energy: -271.253 Base-Backbone interact. energy: -0.266 local terms energy: -270.013325 where: bonds (distance) C4'-P energy: -50.294 bonds (distance) P-C4' energy: -44.308 flat angles C4'-P-C4' energy: -59.312 flat angles P-C4'-P energy: -36.266 tors. eta vs tors. theta energy: -79.833 Dist. restrs. and SS energy: 17.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -940.867610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.867610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.981215 (E_RNA) where: Base-Base interactions energy: -699.352 where: short stacking energy: -273.196 Base-Backbone interact. energy: 3.483 local terms energy: -260.112840 where: bonds (distance) C4'-P energy: -47.270 bonds (distance) P-C4' energy: -39.452 flat angles C4'-P-C4' energy: -54.331 flat angles P-C4'-P energy: -40.355 tors. eta vs tors. theta energy: -78.706 Dist. restrs. and SS energy: 15.114 (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: 162 Temperature: 1.300000 Total energy: -905.718054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.718054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.693760 (E_RNA) where: Base-Base interactions energy: -674.039 where: short stacking energy: -260.450 Base-Backbone interact. energy: 5.911 local terms energy: -254.565943 where: bonds (distance) C4'-P energy: -48.838 bonds (distance) P-C4' energy: -51.047 flat angles C4'-P-C4' energy: -47.887 flat angles P-C4'-P energy: -34.301 tors. eta vs tors. theta energy: -72.493 Dist. restrs. and SS energy: 16.976 (S_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: 162 Temperature: 1.350000 Total energy: -771.997388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.997388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.416343 (E_RNA) where: Base-Base interactions energy: -558.387 where: short stacking energy: -212.492 Base-Backbone interact. energy: 4.055 local terms energy: -236.085009 where: bonds (distance) C4'-P energy: -38.424 bonds (distance) P-C4' energy: -52.736 flat angles C4'-P-C4' energy: -45.961 flat angles P-C4'-P energy: -38.568 tors. eta vs tors. theta energy: -60.395 Dist. restrs. and SS energy: 18.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -1131.512009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.512009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.849439 (E_RNA) where: Base-Base interactions energy: -830.499 where: short stacking energy: -326.220 Base-Backbone interact. energy: 3.963 local terms energy: -321.313306 where: bonds (distance) C4'-P energy: -57.422 bonds (distance) P-C4' energy: -61.542 flat angles C4'-P-C4' energy: -63.304 flat angles P-C4'-P energy: -45.986 tors. eta vs tors. theta energy: -93.060 Dist. restrs. and SS energy: 16.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -1107.155287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.155287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.457899 (E_RNA) where: Base-Base interactions energy: -805.521 where: short stacking energy: -320.024 Base-Backbone interact. energy: 0.282 local terms energy: -319.218712 where: bonds (distance) C4'-P energy: -56.925 bonds (distance) P-C4' energy: -57.368 flat angles C4'-P-C4' energy: -71.116 flat angles P-C4'-P energy: -40.627 tors. eta vs tors. theta energy: -93.182 Dist. restrs. and SS energy: 17.303 (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: 8 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -1081.499732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.499732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.332295 (E_RNA) where: Base-Base interactions energy: -776.025 where: short stacking energy: -318.069 Base-Backbone interact. energy: -0.297 local terms energy: -319.010045 where: bonds (distance) C4'-P energy: -51.760 bonds (distance) P-C4' energy: -61.250 flat angles C4'-P-C4' energy: -70.634 flat angles P-C4'-P energy: -43.910 tors. eta vs tors. theta energy: -91.456 Dist. restrs. and SS energy: 13.833 (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: 10 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -1063.112462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.112462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.423968 (E_RNA) where: Base-Base interactions energy: -782.768 where: short stacking energy: -310.711 Base-Backbone interact. energy: 4.276 local terms energy: -304.932431 where: bonds (distance) C4'-P energy: -54.038 bonds (distance) P-C4' energy: -56.292 flat angles C4'-P-C4' energy: -60.621 flat angles P-C4'-P energy: -39.624 tors. eta vs tors. theta energy: -94.358 Dist. restrs. and SS energy: 20.312 (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: 3 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -1029.334102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.334102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.356771 (E_RNA) where: Base-Base interactions energy: -755.130 where: short stacking energy: -313.015 Base-Backbone interact. energy: 5.805 local terms energy: -300.032120 where: bonds (distance) C4'-P energy: -55.274 bonds (distance) P-C4' energy: -53.729 flat angles C4'-P-C4' energy: -55.257 flat angles P-C4'-P energy: -38.910 tors. eta vs tors. theta energy: -96.862 Dist. restrs. and SS energy: 20.023 (S_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: 163 Temperature: 1.150000 Total energy: -1030.052437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.052437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.589057 (E_RNA) where: Base-Base interactions energy: -755.082 where: short stacking energy: -305.900 Base-Backbone interact. energy: -0.529 local terms energy: -286.978587 where: bonds (distance) C4'-P energy: -50.739 bonds (distance) P-C4' energy: -44.929 flat angles C4'-P-C4' energy: -64.213 flat angles P-C4'-P energy: -39.495 tors. eta vs tors. theta energy: -87.604 Dist. restrs. and SS energy: 12.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -953.880309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.880309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.801004 (E_RNA) where: Base-Base interactions energy: -715.090 where: short stacking energy: -291.365 Base-Backbone interact. energy: 0.532 local terms energy: -258.242989 where: bonds (distance) C4'-P energy: -43.896 bonds (distance) P-C4' energy: -43.890 flat angles C4'-P-C4' energy: -51.403 flat angles P-C4'-P energy: -39.538 tors. eta vs tors. theta energy: -79.516 Dist. restrs. and SS energy: 18.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -917.975451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.975451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.549938 (E_RNA) where: Base-Base interactions energy: -680.464 where: short stacking energy: -273.357 Base-Backbone interact. energy: 2.198 local terms energy: -253.284423 where: bonds (distance) C4'-P energy: -42.461 bonds (distance) P-C4' energy: -38.322 flat angles C4'-P-C4' energy: -56.764 flat angles P-C4'-P energy: -35.721 tors. eta vs tors. theta energy: -80.017 Dist. restrs. and SS energy: 13.574 (S_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: 163 Temperature: 1.300000 Total energy: -916.909035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.909035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.443994 (E_RNA) where: Base-Base interactions energy: -691.841 where: short stacking energy: -259.225 Base-Backbone interact. energy: 8.358 local terms energy: -258.961667 where: bonds (distance) C4'-P energy: -42.827 bonds (distance) P-C4' energy: -48.914 flat angles C4'-P-C4' energy: -62.395 flat angles P-C4'-P energy: -38.419 tors. eta vs tors. theta energy: -66.406 Dist. restrs. and SS energy: 25.535 (S_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: 163 Temperature: 1.350000 Total energy: -771.094809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.094809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.507093 (E_RNA) where: Base-Base interactions energy: -565.287 where: short stacking energy: -208.832 Base-Backbone interact. energy: -0.078 local terms energy: -219.141675 where: bonds (distance) C4'-P energy: -48.702 bonds (distance) P-C4' energy: -42.095 flat angles C4'-P-C4' energy: -37.596 flat angles P-C4'-P energy: -26.749 tors. eta vs tors. theta energy: -63.999 Dist. restrs. and SS energy: 13.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -1099.336761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.336761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.861795 (E_RNA) where: Base-Base interactions energy: -816.666 where: short stacking energy: -328.986 Base-Backbone interact. energy: 5.113 local terms energy: -305.309480 where: bonds (distance) C4'-P energy: -54.454 bonds (distance) P-C4' energy: -46.769 flat angles C4'-P-C4' energy: -69.038 flat angles P-C4'-P energy: -41.331 tors. eta vs tors. theta energy: -93.717 Dist. restrs. and SS energy: 17.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -1097.370447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.370447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.368767 (E_RNA) where: Base-Base interactions energy: -789.054 where: short stacking energy: -309.547 Base-Backbone interact. energy: 3.106 local terms energy: -328.420957 where: bonds (distance) C4'-P energy: -53.792 bonds (distance) P-C4' energy: -62.704 flat angles C4'-P-C4' energy: -73.745 flat angles P-C4'-P energy: -48.121 tors. eta vs tors. theta energy: -90.058 Dist. restrs. and SS energy: 16.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -1082.582258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.582258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.498026 (E_RNA) where: Base-Base interactions energy: -794.760 where: short stacking energy: -320.453 Base-Backbone interact. energy: 2.065 local terms energy: -302.802996 where: bonds (distance) C4'-P energy: -58.174 bonds (distance) P-C4' energy: -50.181 flat angles C4'-P-C4' energy: -64.075 flat angles P-C4'-P energy: -38.770 tors. eta vs tors. theta energy: -91.604 Dist. restrs. and SS energy: 12.916 (S_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: 164 Temperature: 1.050000 Total energy: -1063.886761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.886761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.201615 (E_RNA) where: Base-Base interactions energy: -796.979 where: short stacking energy: -324.333 Base-Backbone interact. energy: 3.454 local terms energy: -289.677193 where: bonds (distance) C4'-P energy: -44.293 bonds (distance) P-C4' energy: -54.178 flat angles C4'-P-C4' energy: -59.865 flat angles P-C4'-P energy: -38.374 tors. eta vs tors. theta energy: -92.966 Dist. restrs. and SS energy: 19.315 (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: 9 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -1030.012384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.012384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.611020 (E_RNA) where: Base-Base interactions energy: -769.295 where: short stacking energy: -298.044 Base-Backbone interact. energy: -0.044 local terms energy: -275.272338 where: bonds (distance) C4'-P energy: -45.177 bonds (distance) P-C4' energy: -45.668 flat angles C4'-P-C4' energy: -55.484 flat angles P-C4'-P energy: -40.491 tors. eta vs tors. theta energy: -88.452 Dist. restrs. and SS energy: 14.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -1023.801399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.801399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.409851 (E_RNA) where: Base-Base interactions energy: -773.507 where: short stacking energy: -298.014 Base-Backbone interact. energy: 8.343 local terms energy: -281.246046 where: bonds (distance) C4'-P energy: -49.465 bonds (distance) P-C4' energy: -52.897 flat angles C4'-P-C4' energy: -55.677 flat angles P-C4'-P energy: -40.494 tors. eta vs tors. theta energy: -82.713 Dist. restrs. and SS energy: 22.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -954.515366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.515366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.820910 (E_RNA) where: Base-Base interactions energy: -691.270 where: short stacking energy: -275.190 Base-Backbone interact. energy: -0.378 local terms energy: -284.173176 where: bonds (distance) C4'-P energy: -51.872 bonds (distance) P-C4' energy: -54.724 flat angles C4'-P-C4' energy: -53.895 flat angles P-C4'-P energy: -43.107 tors. eta vs tors. theta energy: -80.574 Dist. restrs. and SS energy: 21.306 (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: 4 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -911.117925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.117925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.436927 (E_RNA) where: Base-Base interactions energy: -683.784 where: short stacking energy: -265.183 Base-Backbone interact. energy: 4.718 local terms energy: -258.370383 where: bonds (distance) C4'-P energy: -46.289 bonds (distance) P-C4' energy: -56.088 flat angles C4'-P-C4' energy: -51.336 flat angles P-C4'-P energy: -36.786 tors. eta vs tors. theta energy: -67.872 Dist. restrs. and SS energy: 26.319 (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: 2 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -899.696439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.696439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.858369 (E_RNA) where: Base-Base interactions energy: -668.210 where: short stacking energy: -261.041 Base-Backbone interact. energy: 6.603 local terms energy: -256.251358 where: bonds (distance) C4'-P energy: -53.157 bonds (distance) P-C4' energy: -46.726 flat angles C4'-P-C4' energy: -52.119 flat angles P-C4'-P energy: -32.675 tors. eta vs tors. theta energy: -71.574 Dist. restrs. and SS energy: 18.162 (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: 6 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -785.503092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.503092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.407978 (E_RNA) where: Base-Base interactions energy: -557.465 where: short stacking energy: -214.242 Base-Backbone interact. energy: -0.909 local terms energy: -240.033580 where: bonds (distance) C4'-P energy: -40.510 bonds (distance) P-C4' energy: -51.703 flat angles C4'-P-C4' energy: -53.897 flat angles P-C4'-P energy: -32.038 tors. eta vs tors. theta energy: -61.885 Dist. restrs. and SS energy: 12.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -1115.025694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.025694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.324323 (E_RNA) where: Base-Base interactions energy: -818.063 where: short stacking energy: -324.585 Base-Backbone interact. energy: 5.389 local terms energy: -318.650239 where: bonds (distance) C4'-P energy: -56.991 bonds (distance) P-C4' energy: -54.874 flat angles C4'-P-C4' energy: -65.585 flat angles P-C4'-P energy: -47.111 tors. eta vs tors. theta energy: -94.088 Dist. restrs. and SS energy: 16.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -1112.250643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.250643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.846858 (E_RNA) where: Base-Base interactions energy: -814.459 where: short stacking energy: -321.660 Base-Backbone interact. energy: 6.249 local terms energy: -318.637251 where: bonds (distance) C4'-P energy: -53.918 bonds (distance) P-C4' energy: -52.759 flat angles C4'-P-C4' energy: -64.747 flat angles P-C4'-P energy: -52.718 tors. eta vs tors. theta energy: -94.496 Dist. restrs. and SS energy: 14.596 (S_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: 165 Temperature: 1.000000 Total energy: -1082.181035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.181035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.131036 (E_RNA) where: Base-Base interactions energy: -785.684 where: short stacking energy: -318.387 Base-Backbone interact. energy: 5.443 local terms energy: -317.889672 where: bonds (distance) C4'-P energy: -56.769 bonds (distance) P-C4' energy: -59.143 flat angles C4'-P-C4' energy: -63.193 flat angles P-C4'-P energy: -50.383 tors. eta vs tors. theta energy: -88.402 Dist. restrs. and SS energy: 15.950 (S_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: 165 Temperature: 1.050000 Total energy: -1068.792558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.792558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.990625 (E_RNA) where: Base-Base interactions energy: -784.289 where: short stacking energy: -318.359 Base-Backbone interact. energy: 10.317 local terms energy: -313.019224 where: bonds (distance) C4'-P energy: -54.983 bonds (distance) P-C4' energy: -51.534 flat angles C4'-P-C4' energy: -69.781 flat angles P-C4'-P energy: -45.581 tors. eta vs tors. theta energy: -91.140 Dist. restrs. and SS energy: 18.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -1036.728324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.728324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.400421 (E_RNA) where: Base-Base interactions energy: -747.760 where: short stacking energy: -297.740 Base-Backbone interact. energy: -0.494 local terms energy: -302.145799 where: bonds (distance) C4'-P energy: -52.097 bonds (distance) P-C4' energy: -59.251 flat angles C4'-P-C4' energy: -53.403 flat angles P-C4'-P energy: -46.285 tors. eta vs tors. theta energy: -91.111 Dist. restrs. and SS energy: 13.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -996.762704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.762704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.535895 (E_RNA) where: Base-Base interactions energy: -734.435 where: short stacking energy: -295.196 Base-Backbone interact. energy: 3.981 local terms energy: -281.081952 where: bonds (distance) C4'-P energy: -46.951 bonds (distance) P-C4' energy: -54.321 flat angles C4'-P-C4' energy: -58.376 flat angles P-C4'-P energy: -42.398 tors. eta vs tors. theta energy: -79.037 Dist. restrs. and SS energy: 14.773 (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: 3 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -985.788926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.788926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.042801 (E_RNA) where: Base-Base interactions energy: -749.932 where: short stacking energy: -298.173 Base-Backbone interact. energy: 8.622 local terms energy: -263.733296 where: bonds (distance) C4'-P energy: -49.579 bonds (distance) P-C4' energy: -40.017 flat angles C4'-P-C4' energy: -54.204 flat angles P-C4'-P energy: -37.000 tors. eta vs tors. theta energy: -82.934 Dist. restrs. and SS energy: 19.254 (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: 2 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -919.911781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.911781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.153560 (E_RNA) where: Base-Base interactions energy: -688.012 where: short stacking energy: -271.017 Base-Backbone interact. energy: 1.956 local terms energy: -252.096939 where: bonds (distance) C4'-P energy: -46.786 bonds (distance) P-C4' energy: -45.399 flat angles C4'-P-C4' energy: -52.780 flat angles P-C4'-P energy: -16.977 tors. eta vs tors. theta energy: -90.155 Dist. restrs. and SS energy: 18.242 (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: 4 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -917.940501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.940501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.166657 (E_RNA) where: Base-Base interactions energy: -694.093 where: short stacking energy: -269.191 Base-Backbone interact. energy: -1.538 local terms energy: -244.535743 where: bonds (distance) C4'-P energy: -37.379 bonds (distance) P-C4' energy: -54.280 flat angles C4'-P-C4' energy: -43.810 flat angles P-C4'-P energy: -28.299 tors. eta vs tors. theta energy: -80.768 Dist. restrs. and SS energy: 22.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -804.758984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.758984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.519609 (E_RNA) where: Base-Base interactions energy: -582.040 where: short stacking energy: -229.884 Base-Backbone interact. energy: -1.596 local terms energy: -243.882764 where: bonds (distance) C4'-P energy: -53.521 bonds (distance) P-C4' energy: -41.296 flat angles C4'-P-C4' energy: -54.723 flat angles P-C4'-P energy: -29.464 tors. eta vs tors. theta energy: -64.879 Dist. restrs. and SS energy: 22.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -1139.586728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.586728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.181832 (E_RNA) where: Base-Base interactions energy: -830.620 where: short stacking energy: -327.293 Base-Backbone interact. energy: 4.948 local terms energy: -330.509777 where: bonds (distance) C4'-P energy: -61.306 bonds (distance) P-C4' energy: -61.411 flat angles C4'-P-C4' energy: -68.610 flat angles P-C4'-P energy: -47.541 tors. eta vs tors. theta energy: -91.643 Dist. restrs. and SS energy: 16.595 (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: 7 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -1100.598253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.598253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.453548 (E_RNA) where: Base-Base interactions energy: -813.102 where: short stacking energy: -332.320 Base-Backbone interact. energy: 4.756 local terms energy: -310.106942 where: bonds (distance) C4'-P energy: -61.762 bonds (distance) P-C4' energy: -38.196 flat angles C4'-P-C4' energy: -69.956 flat angles P-C4'-P energy: -43.216 tors. eta vs tors. theta energy: -96.976 Dist. restrs. and SS energy: 17.855 (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: 10 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -1079.238023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.238023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.493146 (E_RNA) where: Base-Base interactions energy: -798.167 where: short stacking energy: -313.785 Base-Backbone interact. energy: 5.060 local terms energy: -306.385850 where: bonds (distance) C4'-P energy: -56.851 bonds (distance) P-C4' energy: -51.886 flat angles C4'-P-C4' energy: -60.453 flat angles P-C4'-P energy: -44.297 tors. eta vs tors. theta energy: -92.899 Dist. restrs. and SS energy: 20.255 (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: 8 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -1072.101363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.101363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.573896 (E_RNA) where: Base-Base interactions energy: -779.135 where: short stacking energy: -310.521 Base-Backbone interact. energy: 0.849 local terms energy: -305.288248 where: bonds (distance) C4'-P energy: -54.957 bonds (distance) P-C4' energy: -53.896 flat angles C4'-P-C4' energy: -64.675 flat angles P-C4'-P energy: -35.740 tors. eta vs tors. theta energy: -96.019 Dist. restrs. and SS energy: 11.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -1041.088107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.088107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.238516 (E_RNA) where: Base-Base interactions energy: -769.879 where: short stacking energy: -305.569 Base-Backbone interact. energy: 0.173 local terms energy: -286.532954 where: bonds (distance) C4'-P energy: -43.135 bonds (distance) P-C4' energy: -49.168 flat angles C4'-P-C4' energy: -60.945 flat angles P-C4'-P energy: -37.031 tors. eta vs tors. theta energy: -96.253 Dist. restrs. and SS energy: 15.150 (S_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: 166 Temperature: 1.150000 Total energy: -967.292905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.292905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.854241 (E_RNA) where: Base-Base interactions energy: -713.911 where: short stacking energy: -281.768 Base-Backbone interact. energy: -0.747 local terms energy: -273.196354 where: bonds (distance) C4'-P energy: -51.123 bonds (distance) P-C4' energy: -40.518 flat angles C4'-P-C4' energy: -57.969 flat angles P-C4'-P energy: -38.307 tors. eta vs tors. theta energy: -85.279 Dist. restrs. and SS energy: 20.561 (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: 3 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -1018.268640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.268640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.846864 (E_RNA) where: Base-Base interactions energy: -763.347 where: short stacking energy: -303.249 Base-Backbone interact. energy: 7.876 local terms energy: -284.375594 where: bonds (distance) C4'-P energy: -44.484 bonds (distance) P-C4' energy: -46.652 flat angles C4'-P-C4' energy: -59.732 flat angles P-C4'-P energy: -46.651 tors. eta vs tors. theta energy: -86.856 Dist. restrs. and SS energy: 21.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -938.210396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.210396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.681235 (E_RNA) where: Base-Base interactions energy: -707.852 where: short stacking energy: -268.065 Base-Backbone interact. energy: 11.002 local terms energy: -262.831273 where: bonds (distance) C4'-P energy: -53.193 bonds (distance) P-C4' energy: -36.501 flat angles C4'-P-C4' energy: -58.313 flat angles P-C4'-P energy: -39.708 tors. eta vs tors. theta energy: -75.116 Dist. restrs. and SS energy: 21.471 (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: 166 Temperature: 1.300000 Total energy: -928.421847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.421847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.813773 (E_RNA) where: Base-Base interactions energy: -704.055 where: short stacking energy: -273.102 Base-Backbone interact. energy: 1.688 local terms energy: -249.446030 where: bonds (distance) C4'-P energy: -42.011 bonds (distance) P-C4' energy: -42.790 flat angles C4'-P-C4' energy: -49.104 flat angles P-C4'-P energy: -41.038 tors. eta vs tors. theta energy: -74.502 Dist. restrs. and SS energy: 23.392 (S_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: 166 Temperature: 1.350000 Total energy: -780.334586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.334586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.440947 (E_RNA) where: Base-Base interactions energy: -554.213 where: short stacking energy: -237.466 Base-Backbone interact. energy: 2.983 local terms energy: -245.210509 where: bonds (distance) C4'-P energy: -48.407 bonds (distance) P-C4' energy: -43.829 flat angles C4'-P-C4' energy: -55.139 flat angles P-C4'-P energy: -32.882 tors. eta vs tors. theta energy: -64.954 Dist. restrs. and SS energy: 16.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -1119.087637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.087637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.829617 (E_RNA) where: Base-Base interactions energy: -823.426 where: short stacking energy: -329.924 Base-Backbone interact. energy: 6.264 local terms energy: -317.667565 where: bonds (distance) C4'-P energy: -50.737 bonds (distance) P-C4' energy: -60.790 flat angles C4'-P-C4' energy: -69.680 flat angles P-C4'-P energy: -45.179 tors. eta vs tors. theta energy: -91.281 Dist. restrs. and SS energy: 15.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -1088.089666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.089666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.470110 (E_RNA) where: Base-Base interactions energy: -800.491 where: short stacking energy: -323.824 Base-Backbone interact. energy: 5.475 local terms energy: -307.454339 where: bonds (distance) C4'-P energy: -49.491 bonds (distance) P-C4' energy: -59.920 flat angles C4'-P-C4' energy: -58.732 flat angles P-C4'-P energy: -43.676 tors. eta vs tors. theta energy: -95.635 Dist. restrs. and SS energy: 14.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -1073.056892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.056892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.631941 (E_RNA) where: Base-Base interactions energy: -783.248 where: short stacking energy: -311.502 Base-Backbone interact. energy: 1.565 local terms energy: -311.948936 where: bonds (distance) C4'-P energy: -51.388 bonds (distance) P-C4' energy: -54.171 flat angles C4'-P-C4' energy: -67.380 flat angles P-C4'-P energy: -49.286 tors. eta vs tors. theta energy: -89.724 Dist. restrs. and SS energy: 20.575 (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: 8 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -1070.389251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.389251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.354333 (E_RNA) where: Base-Base interactions energy: -777.715 where: short stacking energy: -318.968 Base-Backbone interact. energy: 3.215 local terms energy: -307.853725 where: bonds (distance) C4'-P energy: -51.715 bonds (distance) P-C4' energy: -56.514 flat angles C4'-P-C4' energy: -61.091 flat angles P-C4'-P energy: -44.790 tors. eta vs tors. theta energy: -93.743 Dist. restrs. and SS energy: 11.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -1037.033630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.033630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.389858 (E_RNA) where: Base-Base interactions energy: -756.839 where: short stacking energy: -300.942 Base-Backbone interact. energy: -0.485 local terms energy: -297.065555 where: bonds (distance) C4'-P energy: -47.695 bonds (distance) P-C4' energy: -56.859 flat angles C4'-P-C4' energy: -64.098 flat angles P-C4'-P energy: -38.765 tors. eta vs tors. theta energy: -89.649 Dist. restrs. and SS energy: 17.356 (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: 3 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -1026.998287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.998287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.101071 (E_RNA) where: Base-Base interactions energy: -772.248 where: short stacking energy: -303.108 Base-Backbone interact. energy: 6.121 local terms energy: -283.974514 where: bonds (distance) C4'-P energy: -52.920 bonds (distance) P-C4' energy: -36.928 flat angles C4'-P-C4' energy: -56.738 flat angles P-C4'-P energy: -55.418 tors. eta vs tors. theta energy: -81.971 Dist. restrs. and SS energy: 23.103 (S_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: 167 Temperature: 1.200000 Total energy: -961.665282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.665282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.545213 (E_RNA) where: Base-Base interactions energy: -703.261 where: short stacking energy: -280.799 Base-Backbone interact. energy: 0.273 local terms energy: -272.556856 where: bonds (distance) C4'-P energy: -49.135 bonds (distance) P-C4' energy: -43.787 flat angles C4'-P-C4' energy: -66.441 flat angles P-C4'-P energy: -34.350 tors. eta vs tors. theta energy: -78.844 Dist. restrs. and SS energy: 13.880 (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: 4 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -968.040014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.040014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.964682 (E_RNA) where: Base-Base interactions energy: -723.768 where: short stacking energy: -288.352 Base-Backbone interact. energy: -0.472 local terms energy: -265.724484 where: bonds (distance) C4'-P energy: -47.094 bonds (distance) P-C4' energy: -50.622 flat angles C4'-P-C4' energy: -57.047 flat angles P-C4'-P energy: -31.301 tors. eta vs tors. theta energy: -79.660 Dist. restrs. and SS energy: 21.925 (S_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: 167 Temperature: 1.300000 Total energy: -929.457889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.457889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.228953 (E_RNA) where: Base-Base interactions energy: -705.361 where: short stacking energy: -273.720 Base-Backbone interact. energy: 9.967 local terms energy: -254.835067 where: bonds (distance) C4'-P energy: -43.591 bonds (distance) P-C4' energy: -30.226 flat angles C4'-P-C4' energy: -62.094 flat angles P-C4'-P energy: -39.289 tors. eta vs tors. theta energy: -79.635 Dist. restrs. and SS energy: 20.771 (S_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: 167 Temperature: 1.350000 Total energy: -833.528454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.528454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.741022 (E_RNA) where: Base-Base interactions energy: -608.587 where: short stacking energy: -236.219 Base-Backbone interact. energy: -1.412 local terms energy: -238.742277 where: bonds (distance) C4'-P energy: -33.323 bonds (distance) P-C4' energy: -50.776 flat angles C4'-P-C4' energy: -48.081 flat angles P-C4'-P energy: -34.649 tors. eta vs tors. theta energy: -71.913 Dist. restrs. and SS energy: 15.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -1108.924756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.924756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.992127 (E_RNA) where: Base-Base interactions energy: -809.913 where: short stacking energy: -322.489 Base-Backbone interact. energy: 5.137 local terms energy: -320.216073 where: bonds (distance) C4'-P energy: -57.628 bonds (distance) P-C4' energy: -61.746 flat angles C4'-P-C4' energy: -71.406 flat angles P-C4'-P energy: -42.387 tors. eta vs tors. theta energy: -87.049 Dist. restrs. and SS energy: 16.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -1106.003416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.003416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.521475 (E_RNA) where: Base-Base interactions energy: -821.855 where: short stacking energy: -332.576 Base-Backbone interact. energy: 5.819 local terms energy: -305.485426 where: bonds (distance) C4'-P energy: -50.853 bonds (distance) P-C4' energy: -57.033 flat angles C4'-P-C4' energy: -70.080 flat angles P-C4'-P energy: -36.663 tors. eta vs tors. theta energy: -90.856 Dist. restrs. and SS energy: 15.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -1082.489173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.489173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.005154 (E_RNA) where: Base-Base interactions energy: -799.231 where: short stacking energy: -318.188 Base-Backbone interact. energy: 0.721 local terms energy: -303.495075 where: bonds (distance) C4'-P energy: -46.567 bonds (distance) P-C4' energy: -50.499 flat angles C4'-P-C4' energy: -68.241 flat angles P-C4'-P energy: -48.103 tors. eta vs tors. theta energy: -90.085 Dist. restrs. and SS energy: 19.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -1043.479574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.479574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.400560 (E_RNA) where: Base-Base interactions energy: -766.204 where: short stacking energy: -308.315 Base-Backbone interact. energy: 0.036 local terms energy: -292.233184 where: bonds (distance) C4'-P energy: -53.728 bonds (distance) P-C4' energy: -48.666 flat angles C4'-P-C4' energy: -56.776 flat angles P-C4'-P energy: -47.024 tors. eta vs tors. theta energy: -86.038 Dist. restrs. and SS energy: 14.921 (S_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: 168 Temperature: 1.100000 Total energy: -1044.252010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.252010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.239252 (E_RNA) where: Base-Base interactions energy: -758.515 where: short stacking energy: -298.897 Base-Backbone interact. energy: 5.653 local terms energy: -313.377699 where: bonds (distance) C4'-P energy: -61.031 bonds (distance) P-C4' energy: -61.661 flat angles C4'-P-C4' energy: -51.433 flat angles P-C4'-P energy: -46.519 tors. eta vs tors. theta energy: -92.734 Dist. restrs. and SS energy: 21.987 (S_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: -1005.135893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.135893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.105839 (E_RNA) where: Base-Base interactions energy: -750.949 where: short stacking energy: -295.993 Base-Backbone interact. energy: 2.704 local terms energy: -272.860163 where: bonds (distance) C4'-P energy: -50.588 bonds (distance) P-C4' energy: -52.294 flat angles C4'-P-C4' energy: -60.802 flat angles P-C4'-P energy: -27.619 tors. eta vs tors. theta energy: -81.558 Dist. restrs. and SS energy: 15.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -994.868540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.868540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.696703 (E_RNA) where: Base-Base interactions energy: -750.425 where: short stacking energy: -301.485 Base-Backbone interact. energy: 1.534 local terms energy: -268.805218 where: bonds (distance) C4'-P energy: -53.221 bonds (distance) P-C4' energy: -43.464 flat angles C4'-P-C4' energy: -52.121 flat angles P-C4'-P energy: -38.643 tors. eta vs tors. theta energy: -81.357 Dist. restrs. and SS energy: 22.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -959.242979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.242979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.052371 (E_RNA) where: Base-Base interactions energy: -702.124 where: short stacking energy: -276.016 Base-Backbone interact. energy: 5.657 local terms energy: -276.585312 where: bonds (distance) C4'-P energy: -50.571 bonds (distance) P-C4' energy: -51.860 flat angles C4'-P-C4' energy: -51.262 flat angles P-C4'-P energy: -44.176 tors. eta vs tors. theta energy: -78.716 Dist. restrs. and SS energy: 13.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -908.075530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.075530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.963713 (E_RNA) where: Base-Base interactions energy: -669.643 where: short stacking energy: -265.223 Base-Backbone interact. energy: 3.865 local terms energy: -259.185317 where: bonds (distance) C4'-P energy: -51.915 bonds (distance) P-C4' energy: -45.244 flat angles C4'-P-C4' energy: -54.034 flat angles P-C4'-P energy: -29.872 tors. eta vs tors. theta energy: -78.121 Dist. restrs. and SS energy: 16.888 (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: 6 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -780.808157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.808157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.987361 (E_RNA) where: Base-Base interactions energy: -555.591 where: short stacking energy: -227.689 Base-Backbone interact. energy: -1.626 local terms energy: -236.770068 where: bonds (distance) C4'-P energy: -45.275 bonds (distance) P-C4' energy: -34.596 flat angles C4'-P-C4' energy: -59.462 flat angles P-C4'-P energy: -41.136 tors. eta vs tors. theta energy: -56.301 Dist. restrs. and SS energy: 13.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -1131.530798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.530798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.625212 (E_RNA) where: Base-Base interactions energy: -830.456 where: short stacking energy: -320.907 Base-Backbone interact. energy: 4.969 local terms energy: -323.138070 where: bonds (distance) C4'-P energy: -53.607 bonds (distance) P-C4' energy: -56.592 flat angles C4'-P-C4' energy: -69.843 flat angles P-C4'-P energy: -53.631 tors. eta vs tors. theta energy: -89.465 Dist. restrs. and SS energy: 17.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -1101.702809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.702809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.911470 (E_RNA) where: Base-Base interactions energy: -816.155 where: short stacking energy: -324.135 Base-Backbone interact. energy: 4.687 local terms energy: -305.443228 where: bonds (distance) C4'-P energy: -62.215 bonds (distance) P-C4' energy: -44.975 flat angles C4'-P-C4' energy: -63.167 flat angles P-C4'-P energy: -41.992 tors. eta vs tors. theta energy: -93.094 Dist. restrs. and SS energy: 15.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -1092.257983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.257983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.277517 (E_RNA) where: Base-Base interactions energy: -809.043 where: short stacking energy: -320.596 Base-Backbone interact. energy: 0.087 local terms energy: -302.321730 where: bonds (distance) C4'-P energy: -48.441 bonds (distance) P-C4' energy: -65.669 flat angles C4'-P-C4' energy: -61.565 flat angles P-C4'-P energy: -32.698 tors. eta vs tors. theta energy: -93.949 Dist. restrs. and SS energy: 19.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -1054.776193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.776193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.992962 (E_RNA) where: Base-Base interactions energy: -773.090 where: short stacking energy: -315.128 Base-Backbone interact. energy: -1.015 local terms energy: -294.888466 where: bonds (distance) C4'-P energy: -48.524 bonds (distance) P-C4' energy: -61.770 flat angles C4'-P-C4' energy: -58.918 flat angles P-C4'-P energy: -41.048 tors. eta vs tors. theta energy: -84.628 Dist. restrs. and SS energy: 14.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -1059.259125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.259125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.901792 (E_RNA) where: Base-Base interactions energy: -776.409 where: short stacking energy: -309.432 Base-Backbone interact. energy: 5.133 local terms energy: -309.626176 where: bonds (distance) C4'-P energy: -57.499 bonds (distance) P-C4' energy: -53.928 flat angles C4'-P-C4' energy: -64.650 flat angles P-C4'-P energy: -41.394 tors. eta vs tors. theta energy: -92.155 Dist. restrs. and SS energy: 21.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -992.299093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.299093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.820200 (E_RNA) where: Base-Base interactions energy: -734.616 where: short stacking energy: -305.173 Base-Backbone interact. energy: 2.299 local terms energy: -274.503214 where: bonds (distance) C4'-P energy: -51.090 bonds (distance) P-C4' energy: -45.624 flat angles C4'-P-C4' energy: -58.560 flat angles P-C4'-P energy: -32.267 tors. eta vs tors. theta energy: -86.963 Dist. restrs. and SS energy: 14.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -979.842481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.842481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.746647 (E_RNA) where: Base-Base interactions energy: -729.732 where: short stacking energy: -292.541 Base-Backbone interact. energy: 2.504 local terms energy: -271.518913 where: bonds (distance) C4'-P energy: -52.888 bonds (distance) P-C4' energy: -50.157 flat angles C4'-P-C4' energy: -55.117 flat angles P-C4'-P energy: -34.357 tors. eta vs tors. theta energy: -79.000 Dist. restrs. and SS energy: 18.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -939.403957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.403957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.366347 (E_RNA) where: Base-Base interactions energy: -681.149 where: short stacking energy: -273.067 Base-Backbone interact. energy: 4.036 local terms energy: -280.253137 where: bonds (distance) C4'-P energy: -38.307 bonds (distance) P-C4' energy: -47.878 flat angles C4'-P-C4' energy: -60.037 flat angles P-C4'-P energy: -47.663 tors. eta vs tors. theta energy: -86.368 Dist. restrs. and SS energy: 17.962 (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: 5 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -888.677320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.677320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.347915 (E_RNA) where: Base-Base interactions energy: -645.699 where: short stacking energy: -254.255 Base-Backbone interact. energy: -0.514 local terms energy: -258.135272 where: bonds (distance) C4'-P energy: -48.211 bonds (distance) P-C4' energy: -47.757 flat angles C4'-P-C4' energy: -49.566 flat angles P-C4'-P energy: -28.597 tors. eta vs tors. theta energy: -84.004 Dist. restrs. and SS energy: 15.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -761.295880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.295880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.457276 (E_RNA) where: Base-Base interactions energy: -534.415 where: short stacking energy: -224.911 Base-Backbone interact. energy: -0.370 local terms energy: -240.672738 where: bonds (distance) C4'-P energy: -51.289 bonds (distance) P-C4' energy: -49.928 flat angles C4'-P-C4' energy: -45.369 flat angles P-C4'-P energy: -35.633 tors. eta vs tors. theta energy: -58.453 Dist. restrs. and SS energy: 14.161 (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: 7 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -1112.927268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.927268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.052406 (E_RNA) where: Base-Base interactions energy: -813.681 where: short stacking energy: -323.865 Base-Backbone interact. energy: 5.724 local terms energy: -319.094512 where: bonds (distance) C4'-P energy: -62.318 bonds (distance) P-C4' energy: -53.494 flat angles C4'-P-C4' energy: -66.044 flat angles P-C4'-P energy: -43.691 tors. eta vs tors. theta energy: -93.546 Dist. restrs. and SS energy: 14.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -1113.306641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.306641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.832929 (E_RNA) where: Base-Base interactions energy: -822.193 where: short stacking energy: -332.219 Base-Backbone interact. energy: -0.592 local terms energy: -307.047585 where: bonds (distance) C4'-P energy: -55.445 bonds (distance) P-C4' energy: -45.822 flat angles C4'-P-C4' energy: -70.389 flat angles P-C4'-P energy: -42.063 tors. eta vs tors. theta energy: -93.330 Dist. restrs. and SS energy: 16.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -1087.423900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.423900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.791971 (E_RNA) where: Base-Base interactions energy: -795.440 where: short stacking energy: -313.078 Base-Backbone interact. energy: -1.714 local terms energy: -311.637824 where: bonds (distance) C4'-P energy: -51.472 bonds (distance) P-C4' energy: -57.920 flat angles C4'-P-C4' energy: -61.856 flat angles P-C4'-P energy: -49.666 tors. eta vs tors. theta energy: -90.723 Dist. restrs. and SS energy: 21.368 (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: 8 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -1059.569909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.569909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.851624 (E_RNA) where: Base-Base interactions energy: -782.583 where: short stacking energy: -310.813 Base-Backbone interact. energy: 3.267 local terms energy: -298.535216 where: bonds (distance) C4'-P energy: -47.188 bonds (distance) P-C4' energy: -60.368 flat angles C4'-P-C4' energy: -62.494 flat angles P-C4'-P energy: -38.751 tors. eta vs tors. theta energy: -89.735 Dist. restrs. and SS energy: 18.282 (S_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: 170 Temperature: 1.100000 Total energy: -1043.324491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.324491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.140204 (E_RNA) where: Base-Base interactions energy: -780.617 where: short stacking energy: -306.283 Base-Backbone interact. energy: 1.953 local terms energy: -287.476187 where: bonds (distance) C4'-P energy: -47.525 bonds (distance) P-C4' energy: -57.984 flat angles C4'-P-C4' energy: -58.257 flat angles P-C4'-P energy: -34.434 tors. eta vs tors. theta energy: -89.275 Dist. restrs. and SS energy: 22.816 (S_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: -1008.262165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.262165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.316566 (E_RNA) where: Base-Base interactions energy: -735.966 where: short stacking energy: -296.090 Base-Backbone interact. energy: 3.086 local terms energy: -289.436147 where: bonds (distance) C4'-P energy: -47.444 bonds (distance) P-C4' energy: -50.052 flat angles C4'-P-C4' energy: -63.524 flat angles P-C4'-P energy: -39.950 tors. eta vs tors. theta energy: -88.466 Dist. restrs. and SS energy: 14.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -991.738477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.738477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.147458 (E_RNA) where: Base-Base interactions energy: -752.090 where: short stacking energy: -304.970 Base-Backbone interact. energy: -0.222 local terms energy: -259.835154 where: bonds (distance) C4'-P energy: -39.059 bonds (distance) P-C4' energy: -41.111 flat angles C4'-P-C4' energy: -64.218 flat angles P-C4'-P energy: -32.981 tors. eta vs tors. theta energy: -82.465 Dist. restrs. and SS energy: 20.409 (S_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: 170 Temperature: 1.250000 Total energy: -940.026258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.026258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.830616 (E_RNA) where: Base-Base interactions energy: -711.778 where: short stacking energy: -283.155 Base-Backbone interact. energy: 2.369 local terms energy: -253.421446 where: bonds (distance) C4'-P energy: -30.483 bonds (distance) P-C4' energy: -45.971 flat angles C4'-P-C4' energy: -59.539 flat angles P-C4'-P energy: -39.360 tors. eta vs tors. theta energy: -78.068 Dist. restrs. and SS energy: 22.804 (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: 5 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -904.082326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.082326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.660787 (E_RNA) where: Base-Base interactions energy: -666.625 where: short stacking energy: -275.558 Base-Backbone interact. energy: 5.828 local terms energy: -258.864147 where: bonds (distance) C4'-P energy: -49.240 bonds (distance) P-C4' energy: -47.632 flat angles C4'-P-C4' energy: -47.198 flat angles P-C4'-P energy: -33.080 tors. eta vs tors. theta energy: -81.714 Dist. restrs. and SS energy: 15.578 (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: 6 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -766.544971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.544971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.585242 (E_RNA) where: Base-Base interactions energy: -543.849 where: short stacking energy: -215.211 Base-Backbone interact. energy: -1.182 local terms energy: -232.554246 where: bonds (distance) C4'-P energy: -36.736 bonds (distance) P-C4' energy: -52.959 flat angles C4'-P-C4' energy: -62.123 flat angles P-C4'-P energy: -30.687 tors. eta vs tors. theta energy: -50.049 Dist. restrs. and SS energy: 11.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -1106.002749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.002749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.382017 (E_RNA) where: Base-Base interactions energy: -815.796 where: short stacking energy: -306.498 Base-Backbone interact. energy: 7.961 local terms energy: -313.547023 where: bonds (distance) C4'-P energy: -57.425 bonds (distance) P-C4' energy: -63.290 flat angles C4'-P-C4' energy: -63.989 flat angles P-C4'-P energy: -40.419 tors. eta vs tors. theta energy: -88.424 Dist. restrs. and SS energy: 15.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -1109.432434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.432434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.378007 (E_RNA) where: Base-Base interactions energy: -801.879 where: short stacking energy: -337.968 Base-Backbone interact. energy: 5.247 local terms energy: -328.745928 where: bonds (distance) C4'-P energy: -62.138 bonds (distance) P-C4' energy: -56.833 flat angles C4'-P-C4' energy: -67.869 flat angles P-C4'-P energy: -48.459 tors. eta vs tors. theta energy: -93.447 Dist. restrs. and SS energy: 15.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -1096.935134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.935134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.691575 (E_RNA) where: Base-Base interactions energy: -822.281 where: short stacking energy: -325.077 Base-Backbone interact. energy: 2.686 local terms energy: -296.096444 where: bonds (distance) C4'-P energy: -37.260 bonds (distance) P-C4' energy: -62.905 flat angles C4'-P-C4' energy: -67.188 flat angles P-C4'-P energy: -40.895 tors. eta vs tors. theta energy: -87.848 Dist. restrs. and SS energy: 18.756 (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: 171 Temperature: 1.050000 Total energy: -1060.136685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.136685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.702744 (E_RNA) where: Base-Base interactions energy: -785.540 where: short stacking energy: -313.182 Base-Backbone interact. energy: 0.404 local terms energy: -298.566478 where: bonds (distance) C4'-P energy: -56.431 bonds (distance) P-C4' energy: -49.067 flat angles C4'-P-C4' energy: -61.207 flat angles P-C4'-P energy: -34.378 tors. eta vs tors. theta energy: -97.483 Dist. restrs. and SS energy: 23.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -1049.838177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.838177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.130559 (E_RNA) where: Base-Base interactions energy: -757.869 where: short stacking energy: -303.204 Base-Backbone interact. energy: -0.526 local terms energy: -306.735943 where: bonds (distance) C4'-P energy: -56.724 bonds (distance) P-C4' energy: -62.995 flat angles C4'-P-C4' energy: -59.296 flat angles P-C4'-P energy: -42.303 tors. eta vs tors. theta energy: -85.418 Dist. restrs. and SS energy: 15.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -1018.498145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.498145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.632223 (E_RNA) where: Base-Base interactions energy: -754.478 where: short stacking energy: -297.861 Base-Backbone interact. energy: -0.997 local terms energy: -285.156747 where: bonds (distance) C4'-P energy: -44.996 bonds (distance) P-C4' energy: -52.992 flat angles C4'-P-C4' energy: -67.936 flat angles P-C4'-P energy: -40.203 tors. eta vs tors. theta energy: -79.029 Dist. restrs. and SS energy: 22.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -989.386706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.386706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.248682 (E_RNA) where: Base-Base interactions energy: -723.481 where: short stacking energy: -280.241 Base-Backbone interact. energy: -1.030 local terms energy: -281.737810 where: bonds (distance) C4'-P energy: -46.731 bonds (distance) P-C4' energy: -54.720 flat angles C4'-P-C4' energy: -54.998 flat angles P-C4'-P energy: -45.279 tors. eta vs tors. theta energy: -80.010 Dist. restrs. and SS energy: 16.862 (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: 2 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -914.376369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.376369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.141850 (E_RNA) where: Base-Base interactions energy: -676.702 where: short stacking energy: -279.856 Base-Backbone interact. energy: -0.561 local terms energy: -257.878761 where: bonds (distance) C4'-P energy: -47.388 bonds (distance) P-C4' energy: -43.805 flat angles C4'-P-C4' energy: -50.839 flat angles P-C4'-P energy: -36.002 tors. eta vs tors. theta energy: -79.845 Dist. restrs. and SS energy: 20.765 (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: 171 Temperature: 1.300000 Total energy: -899.135280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.135280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.121519 (E_RNA) where: Base-Base interactions energy: -668.569 where: short stacking energy: -262.107 Base-Backbone interact. energy: 0.033 local terms energy: -246.585796 where: bonds (distance) C4'-P energy: -52.912 bonds (distance) P-C4' energy: -48.164 flat angles C4'-P-C4' energy: -46.568 flat angles P-C4'-P energy: -35.990 tors. eta vs tors. theta energy: -62.952 Dist. restrs. and SS energy: 15.986 (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: 6 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -745.230048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.230048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.396523 (E_RNA) where: Base-Base interactions energy: -557.951 where: short stacking energy: -213.102 Base-Backbone interact. energy: -0.200 local terms energy: -209.245464 where: bonds (distance) C4'-P energy: -32.014 bonds (distance) P-C4' energy: -55.189 flat angles C4'-P-C4' energy: -42.790 flat angles P-C4'-P energy: -31.208 tors. eta vs tors. theta energy: -48.044 Dist. restrs. and SS energy: 22.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -1128.645972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.645972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.235353 (E_RNA) where: Base-Base interactions energy: -820.627 where: short stacking energy: -324.242 Base-Backbone interact. energy: 4.277 local terms energy: -328.886135 where: bonds (distance) C4'-P energy: -65.935 bonds (distance) P-C4' energy: -60.616 flat angles C4'-P-C4' energy: -66.623 flat angles P-C4'-P energy: -47.197 tors. eta vs tors. theta energy: -88.516 Dist. restrs. and SS energy: 16.589 (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: 7 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -1079.424496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.424496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.906272 (E_RNA) where: Base-Base interactions energy: -796.737 where: short stacking energy: -322.237 Base-Backbone interact. energy: 0.088 local terms energy: -298.257220 where: bonds (distance) C4'-P energy: -55.044 bonds (distance) P-C4' energy: -58.927 flat angles C4'-P-C4' energy: -64.152 flat angles P-C4'-P energy: -35.278 tors. eta vs tors. theta energy: -84.857 Dist. restrs. and SS energy: 15.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -1085.980333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.980333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.838742 (E_RNA) where: Base-Base interactions energy: -811.841 where: short stacking energy: -325.654 Base-Backbone interact. energy: 6.558 local terms energy: -300.556006 where: bonds (distance) C4'-P energy: -55.644 bonds (distance) P-C4' energy: -56.951 flat angles C4'-P-C4' energy: -58.873 flat angles P-C4'-P energy: -38.301 tors. eta vs tors. theta energy: -90.787 Dist. restrs. and SS energy: 19.858 (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: 3 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -1062.626505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.626505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.912125 (E_RNA) where: Base-Base interactions energy: -800.172 where: short stacking energy: -319.493 Base-Backbone interact. energy: 5.851 local terms energy: -288.591799 where: bonds (distance) C4'-P energy: -57.872 bonds (distance) P-C4' energy: -34.690 flat angles C4'-P-C4' energy: -59.899 flat angles P-C4'-P energy: -45.289 tors. eta vs tors. theta energy: -90.841 Dist. restrs. and SS energy: 20.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -1049.850822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.850822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.882371 (E_RNA) where: Base-Base interactions energy: -766.538 where: short stacking energy: -312.742 Base-Backbone interact. energy: -2.449 local terms energy: -296.895720 where: bonds (distance) C4'-P energy: -51.339 bonds (distance) P-C4' energy: -46.750 flat angles C4'-P-C4' energy: -59.818 flat angles P-C4'-P energy: -51.112 tors. eta vs tors. theta energy: -87.877 Dist. restrs. and SS energy: 16.032 (S_DIST_RNA) chem. 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: -999.736446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.736446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.877243 (E_RNA) where: Base-Base interactions energy: -722.551 where: short stacking energy: -287.810 Base-Backbone interact. energy: -0.791 local terms energy: -297.535249 where: bonds (distance) C4'-P energy: -54.284 bonds (distance) P-C4' energy: -52.375 flat angles C4'-P-C4' energy: -62.671 flat angles P-C4'-P energy: -46.392 tors. eta vs tors. theta energy: -81.813 Dist. restrs. and SS energy: 21.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -945.573257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.573257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.393388 (E_RNA) where: Base-Base interactions energy: -692.160 where: short stacking energy: -282.762 Base-Backbone interact. energy: 1.798 local terms energy: -274.031526 where: bonds (distance) C4'-P energy: -34.671 bonds (distance) P-C4' energy: -47.843 flat angles C4'-P-C4' energy: -64.904 flat angles P-C4'-P energy: -43.391 tors. eta vs tors. theta energy: -83.224 Dist. restrs. and SS energy: 18.820 (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: 9 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -990.735727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.735727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.688500 (E_RNA) where: Base-Base interactions energy: -743.993 where: short stacking energy: -295.003 Base-Backbone interact. energy: 0.622 local terms energy: -265.317946 where: bonds (distance) C4'-P energy: -46.749 bonds (distance) P-C4' energy: -40.476 flat angles C4'-P-C4' energy: -56.026 flat angles P-C4'-P energy: -39.705 tors. eta vs tors. theta energy: -82.362 Dist. restrs. and SS energy: 17.953 (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: 172 Temperature: 1.300000 Total energy: -894.437764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.437764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.751714 (E_RNA) where: Base-Base interactions energy: -667.837 where: short stacking energy: -257.241 Base-Backbone interact. energy: -0.090 local terms energy: -241.825502 where: bonds (distance) C4'-P energy: -47.555 bonds (distance) P-C4' energy: -49.165 flat angles C4'-P-C4' energy: -53.004 flat angles P-C4'-P energy: -26.401 tors. eta vs tors. theta energy: -65.701 Dist. restrs. and SS energy: 15.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -765.590417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.590417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.327133 (E_RNA) where: Base-Base interactions energy: -558.411 where: short stacking energy: -226.733 Base-Backbone interact. energy: -0.603 local terms energy: -222.312304 where: bonds (distance) C4'-P energy: -39.793 bonds (distance) P-C4' energy: -45.519 flat angles C4'-P-C4' energy: -48.802 flat angles P-C4'-P energy: -29.282 tors. eta vs tors. theta energy: -58.916 Dist. restrs. and SS energy: 15.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -1122.625197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.625197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.160834 (E_RNA) where: Base-Base interactions energy: -834.804 where: short stacking energy: -329.335 Base-Backbone interact. energy: 4.545 local terms energy: -306.901905 where: bonds (distance) C4'-P energy: -53.550 bonds (distance) P-C4' energy: -59.500 flat angles C4'-P-C4' energy: -55.498 flat angles P-C4'-P energy: -49.707 tors. eta vs tors. theta energy: -88.646 Dist. restrs. and SS energy: 14.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -1109.000023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.000023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.869888 (E_RNA) where: Base-Base interactions energy: -796.711 where: short stacking energy: -325.552 Base-Backbone interact. energy: -1.093 local terms energy: -326.065597 where: bonds (distance) C4'-P energy: -56.193 bonds (distance) P-C4' energy: -57.540 flat angles C4'-P-C4' energy: -70.501 flat angles P-C4'-P energy: -51.281 tors. eta vs tors. theta energy: -90.550 Dist. restrs. and SS energy: 14.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -1077.499479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.499479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.076371 (E_RNA) where: Base-Base interactions energy: -801.036 where: short stacking energy: -312.505 Base-Backbone interact. energy: 5.006 local terms energy: -303.046744 where: bonds (distance) C4'-P energy: -58.794 bonds (distance) P-C4' energy: -52.114 flat angles C4'-P-C4' energy: -63.855 flat angles P-C4'-P energy: -36.125 tors. eta vs tors. theta energy: -92.159 Dist. restrs. and SS energy: 21.577 (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: 3 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -1055.722596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.722596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.619444 (E_RNA) where: Base-Base interactions energy: -777.480 where: short stacking energy: -307.869 Base-Backbone interact. energy: 6.015 local terms energy: -304.154811 where: bonds (distance) C4'-P energy: -55.201 bonds (distance) P-C4' energy: -52.623 flat angles C4'-P-C4' energy: -59.222 flat angles P-C4'-P energy: -46.309 tors. eta vs tors. theta energy: -90.800 Dist. restrs. and SS energy: 19.897 (S_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: 173 Temperature: 1.100000 Total energy: -1039.274590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.274590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.856612 (E_RNA) where: Base-Base interactions energy: -761.376 where: short stacking energy: -309.082 Base-Backbone interact. energy: -1.126 local terms energy: -294.354397 where: bonds (distance) C4'-P energy: -51.714 bonds (distance) P-C4' energy: -50.970 flat angles C4'-P-C4' energy: -60.581 flat angles P-C4'-P energy: -43.591 tors. eta vs tors. theta energy: -87.499 Dist. restrs. and SS energy: 17.582 (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: 4 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -1002.588811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.588811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.654372 (E_RNA) where: Base-Base interactions energy: -735.428 where: short stacking energy: -296.178 Base-Backbone interact. energy: -3.566 local terms energy: -283.659920 where: bonds (distance) C4'-P energy: -36.757 bonds (distance) P-C4' energy: -58.631 flat angles C4'-P-C4' energy: -62.356 flat angles P-C4'-P energy: -42.607 tors. eta vs tors. theta energy: -83.308 Dist. restrs. and SS energy: 20.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -950.754124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.754124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.681112 (E_RNA) where: Base-Base interactions energy: -707.315 where: short stacking energy: -282.229 Base-Backbone interact. energy: 4.925 local terms energy: -266.291043 where: bonds (distance) C4'-P energy: -32.803 bonds (distance) P-C4' energy: -59.084 flat angles C4'-P-C4' energy: -53.294 flat angles P-C4'-P energy: -38.808 tors. eta vs tors. theta energy: -82.302 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: 8, replica: 9 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -966.384001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.384001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.760986 (E_RNA) where: Base-Base interactions energy: -729.459 where: short stacking energy: -293.364 Base-Backbone interact. energy: 6.244 local terms energy: -258.545623 where: bonds (distance) C4'-P energy: -40.371 bonds (distance) P-C4' energy: -48.694 flat angles C4'-P-C4' energy: -51.556 flat angles P-C4'-P energy: -37.425 tors. eta vs tors. theta energy: -80.500 Dist. restrs. and SS energy: 15.377 (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: 5 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -934.106192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.106192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.906549 (E_RNA) where: Base-Base interactions energy: -676.313 where: short stacking energy: -265.613 Base-Backbone interact. energy: -1.586 local terms energy: -270.007088 where: bonds (distance) C4'-P energy: -53.514 bonds (distance) P-C4' energy: -49.405 flat angles C4'-P-C4' energy: -49.397 flat angles P-C4'-P energy: -38.024 tors. eta vs tors. theta energy: -79.668 Dist. restrs. and SS energy: 13.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -761.799151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.799151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.927359 (E_RNA) where: Base-Base interactions energy: -559.360 where: short stacking energy: -217.025 Base-Backbone interact. energy: 3.862 local terms energy: -223.428995 where: bonds (distance) C4'-P energy: -49.811 bonds (distance) P-C4' energy: -46.040 flat angles C4'-P-C4' energy: -49.951 flat angles P-C4'-P energy: -28.117 tors. eta vs tors. theta energy: -49.510 Dist. restrs. and SS energy: 17.128 (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: 1 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -1116.032538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.032538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.144362 (E_RNA) where: Base-Base interactions energy: -829.210 where: short stacking energy: -337.194 Base-Backbone interact. energy: 5.921 local terms energy: -309.855162 where: bonds (distance) C4'-P energy: -52.084 bonds (distance) P-C4' energy: -60.199 flat angles C4'-P-C4' energy: -66.418 flat angles P-C4'-P energy: -37.670 tors. eta vs tors. theta energy: -93.483 Dist. restrs. and SS energy: 17.112 (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: 7 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -1109.016510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.016510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.095424 (E_RNA) where: Base-Base interactions energy: -793.671 where: short stacking energy: -314.685 Base-Backbone interact. energy: -0.063 local terms energy: -330.361458 where: bonds (distance) C4'-P energy: -63.846 bonds (distance) P-C4' energy: -63.471 flat angles C4'-P-C4' energy: -68.272 flat angles P-C4'-P energy: -44.941 tors. eta vs tors. theta energy: -89.831 Dist. restrs. and SS energy: 15.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -1084.202818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.202818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.504263 (E_RNA) where: Base-Base interactions energy: -789.700 where: short stacking energy: -308.895 Base-Backbone interact. energy: 4.501 local terms energy: -319.305287 where: bonds (distance) C4'-P energy: -62.077 bonds (distance) P-C4' energy: -56.941 flat angles C4'-P-C4' energy: -69.603 flat angles P-C4'-P energy: -38.092 tors. eta vs tors. theta energy: -92.593 Dist. restrs. and SS energy: 20.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -1060.842329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.842329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.565937 (E_RNA) where: Base-Base interactions energy: -787.251 where: short stacking energy: -309.754 Base-Backbone interact. energy: 5.256 local terms energy: -299.570497 where: bonds (distance) C4'-P energy: -54.490 bonds (distance) P-C4' energy: -51.024 flat angles C4'-P-C4' energy: -60.921 flat angles P-C4'-P energy: -39.765 tors. eta vs tors. theta energy: -93.370 Dist. restrs. and SS energy: 20.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -1009.616246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.616246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.262078 (E_RNA) where: Base-Base interactions energy: -741.350 where: short stacking energy: -282.731 Base-Backbone interact. energy: 3.689 local terms energy: -290.600871 where: bonds (distance) C4'-P energy: -53.466 bonds (distance) P-C4' energy: -55.760 flat angles C4'-P-C4' energy: -61.794 flat angles P-C4'-P energy: -39.837 tors. eta vs tors. theta energy: -79.744 Dist. restrs. and SS energy: 18.646 (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: 8 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -1031.025695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.025695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.382691 (E_RNA) where: Base-Base interactions energy: -769.990 where: short stacking energy: -321.525 Base-Backbone interact. energy: -0.577 local terms energy: -275.815579 where: bonds (distance) C4'-P energy: -53.057 bonds (distance) P-C4' energy: -40.536 flat angles C4'-P-C4' energy: -52.868 flat angles P-C4'-P energy: -41.124 tors. eta vs tors. theta energy: -88.232 Dist. restrs. and SS energy: 15.357 (S_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: -984.590850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.590850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.710195 (E_RNA) where: Base-Base interactions energy: -722.214 where: short stacking energy: -293.683 Base-Backbone interact. energy: 0.425 local terms energy: -276.921811 where: bonds (distance) C4'-P energy: -44.420 bonds (distance) P-C4' energy: -46.985 flat angles C4'-P-C4' energy: -67.648 flat angles P-C4'-P energy: -37.521 tors. eta vs tors. theta energy: -80.347 Dist. restrs. and SS energy: 14.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -909.383223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.383223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.077249 (E_RNA) where: Base-Base interactions energy: -657.601 where: short stacking energy: -259.832 Base-Backbone interact. energy: 1.728 local terms energy: -271.204121 where: bonds (distance) C4'-P energy: -51.851 bonds (distance) P-C4' energy: -42.759 flat angles C4'-P-C4' energy: -61.844 flat angles P-C4'-P energy: -33.535 tors. eta vs tors. theta energy: -81.215 Dist. restrs. and SS energy: 17.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -904.992616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.992616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.543523 (E_RNA) where: Base-Base interactions energy: -663.652 where: short stacking energy: -256.567 Base-Backbone interact. energy: -0.984 local terms energy: -252.907068 where: bonds (distance) C4'-P energy: -45.869 bonds (distance) P-C4' energy: -50.654 flat angles C4'-P-C4' energy: -57.488 flat angles P-C4'-P energy: -30.860 tors. eta vs tors. theta energy: -68.037 Dist. restrs. and SS energy: 12.551 (S_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: 174 Temperature: 1.350000 Total energy: -724.929599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.929599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.221541 (E_RNA) where: Base-Base interactions energy: -539.098 where: short stacking energy: -201.204 Base-Backbone interact. energy: -0.867 local terms energy: -209.256506 where: bonds (distance) C4'-P energy: -39.179 bonds (distance) P-C4' energy: -46.067 flat angles C4'-P-C4' energy: -44.217 flat angles P-C4'-P energy: -27.750 tors. eta vs tors. theta energy: -52.043 Dist. restrs. and SS energy: 24.292 (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: 1 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -1123.485385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.485385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.774713 (E_RNA) where: Base-Base interactions energy: -826.110 where: short stacking energy: -342.255 Base-Backbone interact. energy: -0.712 local terms energy: -311.952875 where: bonds (distance) C4'-P energy: -51.692 bonds (distance) P-C4' energy: -53.168 flat angles C4'-P-C4' energy: -67.179 flat angles P-C4'-P energy: -43.489 tors. eta vs tors. theta energy: -96.426 Dist. restrs. and SS energy: 15.289 (S_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: 175 Temperature: 0.950000 Total energy: -1092.844780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.844780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.105928 (E_RNA) where: Base-Base interactions energy: -800.825 where: short stacking energy: -327.293 Base-Backbone interact. energy: -1.387 local terms energy: -301.894521 where: bonds (distance) C4'-P energy: -48.328 bonds (distance) P-C4' energy: -54.394 flat angles C4'-P-C4' energy: -65.445 flat angles P-C4'-P energy: -45.057 tors. eta vs tors. theta energy: -88.670 Dist. restrs. and SS energy: 11.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -1081.712938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.712938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.034155 (E_RNA) where: Base-Base interactions energy: -796.215 where: short stacking energy: -321.793 Base-Backbone interact. energy: -0.157 local terms energy: -305.661673 where: bonds (distance) C4'-P energy: -52.888 bonds (distance) P-C4' energy: -51.906 flat angles C4'-P-C4' energy: -60.031 flat angles P-C4'-P energy: -44.397 tors. eta vs tors. theta energy: -96.439 Dist. restrs. and SS energy: 20.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -1059.324749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.324749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.521617 (E_RNA) where: Base-Base interactions energy: -778.378 where: short stacking energy: -310.405 Base-Backbone interact. energy: -3.127 local terms energy: -300.016637 where: bonds (distance) C4'-P energy: -57.131 bonds (distance) P-C4' energy: -58.653 flat angles C4'-P-C4' energy: -60.533 flat angles P-C4'-P energy: -36.150 tors. eta vs tors. theta energy: -87.550 Dist. restrs. and SS energy: 22.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -1021.856580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.856580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.511856 (E_RNA) where: Base-Base interactions energy: -765.019 where: short stacking energy: -304.416 Base-Backbone interact. energy: 2.010 local terms energy: -280.502274 where: bonds (distance) C4'-P energy: -41.682 bonds (distance) P-C4' energy: -48.906 flat angles C4'-P-C4' energy: -61.360 flat angles P-C4'-P energy: -38.370 tors. eta vs tors. theta energy: -90.185 Dist. restrs. and SS energy: 21.655 (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: 9 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -1026.740986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.740986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.887615 (E_RNA) where: Base-Base interactions energy: -760.269 where: short stacking energy: -311.649 Base-Backbone interact. energy: 13.369 local terms energy: -297.987538 where: bonds (distance) C4'-P energy: -46.314 bonds (distance) P-C4' energy: -57.250 flat angles C4'-P-C4' energy: -64.016 flat angles P-C4'-P energy: -37.320 tors. eta vs tors. theta energy: -93.088 Dist. restrs. and SS energy: 18.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -1020.640765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.640765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.107603 (E_RNA) where: Base-Base interactions energy: -744.501 where: short stacking energy: -298.753 Base-Backbone interact. energy: -0.513 local terms energy: -292.093191 where: bonds (distance) C4'-P energy: -52.192 bonds (distance) P-C4' energy: -51.434 flat angles C4'-P-C4' energy: -60.619 flat angles P-C4'-P energy: -42.215 tors. eta vs tors. theta energy: -85.634 Dist. restrs. and SS energy: 16.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -955.848891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.848891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.198383 (E_RNA) where: Base-Base interactions energy: -693.150 where: short stacking energy: -268.423 Base-Backbone interact. energy: -1.151 local terms energy: -275.897377 where: bonds (distance) C4'-P energy: -54.924 bonds (distance) P-C4' energy: -52.740 flat angles C4'-P-C4' energy: -59.434 flat angles P-C4'-P energy: -33.914 tors. eta vs tors. theta energy: -74.886 Dist. restrs. and SS energy: 14.349 (S_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: 175 Temperature: 1.300000 Total energy: -880.168445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.168445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.598835 (E_RNA) where: Base-Base interactions energy: -651.089 where: short stacking energy: -253.874 Base-Backbone interact. energy: -0.711 local terms energy: -249.798516 where: bonds (distance) C4'-P energy: -36.931 bonds (distance) P-C4' energy: -48.415 flat angles C4'-P-C4' energy: -58.139 flat angles P-C4'-P energy: -32.728 tors. eta vs tors. theta energy: -73.585 Dist. restrs. and SS energy: 21.430 (S_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: 175 Temperature: 1.350000 Total energy: -780.688927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.688927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.614230 (E_RNA) where: Base-Base interactions energy: -547.483 where: short stacking energy: -226.424 Base-Backbone interact. energy: -1.456 local terms energy: -248.675349 where: bonds (distance) C4'-P energy: -44.584 bonds (distance) P-C4' energy: -58.064 flat angles C4'-P-C4' energy: -50.726 flat angles P-C4'-P energy: -32.058 tors. eta vs tors. theta energy: -63.243 Dist. restrs. and SS energy: 16.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -1109.604364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.604364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.401817 (E_RNA) where: Base-Base interactions energy: -807.997 where: short stacking energy: -316.326 Base-Backbone interact. energy: 5.419 local terms energy: -318.824322 where: bonds (distance) C4'-P energy: -61.609 bonds (distance) P-C4' energy: -48.904 flat angles C4'-P-C4' energy: -65.991 flat angles P-C4'-P energy: -51.025 tors. eta vs tors. theta energy: -91.296 Dist. restrs. and SS energy: 11.797 (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: 7 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -1089.261139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.261139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.801672 (E_RNA) where: Base-Base interactions energy: -809.611 where: short stacking energy: -304.705 Base-Backbone interact. energy: 6.017 local terms energy: -301.208013 where: bonds (distance) C4'-P energy: -59.350 bonds (distance) P-C4' energy: -54.103 flat angles C4'-P-C4' energy: -68.904 flat angles P-C4'-P energy: -37.475 tors. eta vs tors. theta energy: -81.375 Dist. restrs. and SS energy: 15.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -1079.408741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.408741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.448760 (E_RNA) where: Base-Base interactions energy: -795.282 where: short stacking energy: -315.427 Base-Backbone interact. energy: 4.220 local terms energy: -308.386531 where: bonds (distance) C4'-P energy: -63.249 bonds (distance) P-C4' energy: -40.833 flat angles C4'-P-C4' energy: -62.849 flat angles P-C4'-P energy: -48.475 tors. eta vs tors. theta energy: -92.981 Dist. restrs. and SS energy: 20.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -1057.413390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.413390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.038891 (E_RNA) where: Base-Base interactions energy: -781.670 where: short stacking energy: -298.250 Base-Backbone interact. energy: 5.556 local terms energy: -301.925122 where: bonds (distance) C4'-P energy: -55.633 bonds (distance) P-C4' energy: -64.055 flat angles C4'-P-C4' energy: -55.372 flat angles P-C4'-P energy: -33.826 tors. eta vs tors. theta energy: -93.038 Dist. restrs. and SS energy: 20.626 (S_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: 176 Temperature: 1.100000 Total energy: -1030.196100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.196100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.453992 (E_RNA) where: Base-Base interactions energy: -754.549 where: short stacking energy: -299.045 Base-Backbone interact. energy: 4.853 local terms energy: -294.758748 where: bonds (distance) C4'-P energy: -49.013 bonds (distance) P-C4' energy: -63.868 flat angles C4'-P-C4' energy: -60.133 flat angles P-C4'-P energy: -36.256 tors. eta vs tors. theta energy: -85.489 Dist. restrs. and SS energy: 14.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -999.005915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.005915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.846181 (E_RNA) where: Base-Base interactions energy: -736.790 where: short stacking energy: -294.631 Base-Backbone interact. energy: -0.666 local terms energy: -282.389799 where: bonds (distance) C4'-P energy: -55.436 bonds (distance) P-C4' energy: -49.360 flat angles C4'-P-C4' energy: -59.680 flat angles P-C4'-P energy: -37.006 tors. eta vs tors. theta energy: -80.907 Dist. restrs. and SS energy: 20.840 (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: 8 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -989.230970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.230970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.276558 (E_RNA) where: Base-Base interactions energy: -732.631 where: short stacking energy: -286.760 Base-Backbone interact. energy: -0.140 local terms energy: -273.505237 where: bonds (distance) C4'-P energy: -41.399 bonds (distance) P-C4' energy: -58.636 flat angles C4'-P-C4' energy: -51.520 flat angles P-C4'-P energy: -37.808 tors. eta vs tors. theta energy: -84.143 Dist. restrs. and SS energy: 17.046 (S_DIST_RNA) chem. 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: -941.275864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.275864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.769443 (E_RNA) where: Base-Base interactions energy: -689.881 where: short stacking energy: -272.355 Base-Backbone interact. energy: -1.461 local terms energy: -263.427969 where: bonds (distance) C4'-P energy: -47.522 bonds (distance) P-C4' energy: -42.824 flat angles C4'-P-C4' energy: -63.997 flat angles P-C4'-P energy: -40.969 tors. eta vs tors. theta energy: -68.116 Dist. restrs. and SS energy: 13.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -850.814851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.814851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.302792 (E_RNA) where: Base-Base interactions energy: -629.922 where: short stacking energy: -251.088 Base-Backbone interact. energy: 0.203 local terms energy: -237.584072 where: bonds (distance) C4'-P energy: -42.238 bonds (distance) P-C4' energy: -38.483 flat angles C4'-P-C4' energy: -52.650 flat angles P-C4'-P energy: -28.533 tors. eta vs tors. theta energy: -75.680 Dist. restrs. and SS energy: 16.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -764.801905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.801905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.650763 (E_RNA) where: Base-Base interactions energy: -542.174 where: short stacking energy: -236.534 Base-Backbone interact. energy: -0.906 local terms energy: -247.571023 where: bonds (distance) C4'-P energy: -44.026 bonds (distance) P-C4' energy: -45.551 flat angles C4'-P-C4' energy: -52.594 flat angles P-C4'-P energy: -38.827 tors. eta vs tors. theta energy: -66.573 Dist. restrs. and SS energy: 25.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -1106.024348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.024348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.502141 (E_RNA) where: Base-Base interactions energy: -828.720 where: short stacking energy: -331.636 Base-Backbone interact. energy: 11.863 local terms energy: -306.644929 where: bonds (distance) C4'-P energy: -45.925 bonds (distance) P-C4' energy: -59.288 flat angles C4'-P-C4' energy: -65.227 flat angles P-C4'-P energy: -49.023 tors. eta vs tors. theta energy: -87.182 Dist. restrs. and SS energy: 17.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -1095.400318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.400318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.744867 (E_RNA) where: Base-Base interactions energy: -801.688 where: short stacking energy: -318.512 Base-Backbone interact. energy: 1.090 local terms energy: -312.147027 where: bonds (distance) C4'-P energy: -57.748 bonds (distance) P-C4' energy: -56.976 flat angles C4'-P-C4' energy: -68.862 flat angles P-C4'-P energy: -40.286 tors. eta vs tors. theta energy: -88.275 Dist. restrs. and SS energy: 17.345 (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: 10 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -1085.235475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.235475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.255835 (E_RNA) where: Base-Base interactions energy: -785.514 where: short stacking energy: -309.786 Base-Backbone interact. energy: -1.410 local terms energy: -318.331622 where: bonds (distance) C4'-P energy: -55.796 bonds (distance) P-C4' energy: -50.827 flat angles C4'-P-C4' energy: -72.621 flat angles P-C4'-P energy: -42.235 tors. eta vs tors. theta energy: -96.853 Dist. restrs. and SS energy: 20.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -1052.501323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.501323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.853856 (E_RNA) where: Base-Base interactions energy: -763.578 where: short stacking energy: -301.149 Base-Backbone interact. energy: 6.181 local terms energy: -313.456826 where: bonds (distance) C4'-P energy: -62.678 bonds (distance) P-C4' energy: -54.428 flat angles C4'-P-C4' energy: -66.130 flat angles P-C4'-P energy: -41.634 tors. eta vs tors. theta energy: -88.587 Dist. restrs. and SS energy: 18.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -1032.877831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.877831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.873803 (E_RNA) where: Base-Base interactions energy: -761.194 where: short stacking energy: -300.642 Base-Backbone interact. energy: -1.872 local terms energy: -289.807485 where: bonds (distance) C4'-P energy: -47.232 bonds (distance) P-C4' energy: -45.159 flat angles C4'-P-C4' energy: -61.280 flat angles P-C4'-P energy: -45.037 tors. eta vs tors. theta energy: -91.100 Dist. restrs. and SS energy: 19.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -1011.209525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.209525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.777699 (E_RNA) where: Base-Base interactions energy: -744.622 where: short stacking energy: -289.373 Base-Backbone interact. energy: -1.243 local terms energy: -283.913008 where: bonds (distance) C4'-P energy: -54.349 bonds (distance) P-C4' energy: -54.118 flat angles C4'-P-C4' energy: -56.117 flat angles P-C4'-P energy: -37.073 tors. eta vs tors. theta energy: -82.255 Dist. restrs. and SS energy: 18.568 (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: 4 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -983.383504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.383504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.148860 (E_RNA) where: Base-Base interactions energy: -735.508 where: short stacking energy: -281.846 Base-Backbone interact. energy: 1.137 local terms energy: -267.777991 where: bonds (distance) C4'-P energy: -43.454 bonds (distance) P-C4' energy: -54.366 flat angles C4'-P-C4' energy: -59.929 flat angles P-C4'-P energy: -35.138 tors. eta vs tors. theta energy: -74.890 Dist. restrs. and SS energy: 18.765 (S_DIST_RNA) chem. 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: -930.689728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.689728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.405805 (E_RNA) where: Base-Base interactions energy: -683.052 where: short stacking energy: -258.124 Base-Backbone interact. energy: -0.131 local terms energy: -265.223072 where: bonds (distance) C4'-P energy: -45.956 bonds (distance) P-C4' energy: -48.553 flat angles C4'-P-C4' energy: -56.979 flat angles P-C4'-P energy: -38.638 tors. eta vs tors. theta energy: -75.097 Dist. restrs. and SS energy: 17.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -888.840810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.840810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.089265 (E_RNA) where: Base-Base interactions energy: -670.368 where: short stacking energy: -260.460 Base-Backbone interact. energy: 5.814 local terms energy: -242.535601 where: bonds (distance) C4'-P energy: -39.699 bonds (distance) P-C4' energy: -41.824 flat angles C4'-P-C4' energy: -53.997 flat angles P-C4'-P energy: -35.559 tors. eta vs tors. theta energy: -71.456 Dist. restrs. and SS energy: 18.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -735.368092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.368092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.209477 (E_RNA) where: Base-Base interactions energy: -526.692 where: short stacking energy: -219.384 Base-Backbone interact. energy: -1.219 local terms energy: -225.298535 where: bonds (distance) C4'-P energy: -42.110 bonds (distance) P-C4' energy: -43.256 flat angles C4'-P-C4' energy: -55.465 flat angles P-C4'-P energy: -23.092 tors. eta vs tors. theta energy: -61.375 Dist. restrs. and SS energy: 17.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -1107.003911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.003911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.406815 (E_RNA) where: Base-Base interactions energy: -814.343 where: short stacking energy: -321.208 Base-Backbone interact. energy: 10.895 local terms energy: -319.958656 where: bonds (distance) C4'-P energy: -54.898 bonds (distance) P-C4' energy: -58.304 flat angles C4'-P-C4' energy: -70.440 flat angles P-C4'-P energy: -44.200 tors. eta vs tors. theta energy: -92.117 Dist. restrs. and SS energy: 16.403 (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: 7 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -1103.394628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.394628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.281113 (E_RNA) where: Base-Base interactions energy: -807.364 where: short stacking energy: -321.096 Base-Backbone interact. energy: 0.521 local terms energy: -313.438412 where: bonds (distance) C4'-P energy: -51.324 bonds (distance) P-C4' energy: -62.867 flat angles C4'-P-C4' energy: -71.138 flat angles P-C4'-P energy: -39.965 tors. eta vs tors. theta energy: -88.145 Dist. restrs. and SS energy: 16.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -1082.617403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.617403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.615259 (E_RNA) where: Base-Base interactions energy: -792.026 where: short stacking energy: -309.475 Base-Backbone interact. energy: -1.961 local terms energy: -311.628735 where: bonds (distance) C4'-P energy: -57.334 bonds (distance) P-C4' energy: -58.108 flat angles C4'-P-C4' energy: -62.773 flat angles P-C4'-P energy: -47.694 tors. eta vs tors. theta energy: -85.720 Dist. restrs. and SS energy: 22.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -1061.915545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.915545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.184138 (E_RNA) where: Base-Base interactions energy: -762.330 where: short stacking energy: -300.918 Base-Backbone interact. energy: -0.912 local terms energy: -310.942448 where: bonds (distance) C4'-P energy: -56.534 bonds (distance) P-C4' energy: -58.641 flat angles C4'-P-C4' energy: -62.329 flat angles P-C4'-P energy: -44.346 tors. eta vs tors. theta energy: -89.092 Dist. restrs. and SS energy: 12.269 (S_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: 178 Temperature: 1.100000 Total energy: -1037.136324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.136324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.922276 (E_RNA) where: Base-Base interactions energy: -754.470 where: short stacking energy: -307.472 Base-Backbone interact. energy: 1.020 local terms energy: -298.471477 where: bonds (distance) C4'-P energy: -46.961 bonds (distance) P-C4' energy: -59.504 flat angles C4'-P-C4' energy: -57.184 flat angles P-C4'-P energy: -44.611 tors. eta vs tors. theta energy: -90.212 Dist. restrs. and SS energy: 14.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -1005.291761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.291761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.046942 (E_RNA) where: Base-Base interactions energy: -738.934 where: short stacking energy: -287.051 Base-Backbone interact. energy: -0.379 local terms energy: -284.733693 where: bonds (distance) C4'-P energy: -53.120 bonds (distance) P-C4' energy: -54.547 flat angles C4'-P-C4' energy: -55.489 flat angles P-C4'-P energy: -33.986 tors. eta vs tors. theta energy: -87.592 Dist. restrs. and SS energy: 18.755 (S_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: 178 Temperature: 1.200000 Total energy: -947.946744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.946744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.711744 (E_RNA) where: Base-Base interactions energy: -686.960 where: short stacking energy: -277.251 Base-Backbone interact. energy: -0.476 local terms energy: -274.275971 where: bonds (distance) C4'-P energy: -40.720 bonds (distance) P-C4' energy: -52.360 flat angles C4'-P-C4' energy: -60.132 flat angles P-C4'-P energy: -42.059 tors. eta vs tors. theta energy: -79.006 Dist. restrs. and SS energy: 13.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -932.927445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.927445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.238183 (E_RNA) where: Base-Base interactions energy: -693.505 where: short stacking energy: -262.182 Base-Backbone interact. energy: -0.463 local terms energy: -264.269606 where: bonds (distance) C4'-P energy: -48.823 bonds (distance) P-C4' energy: -56.016 flat angles C4'-P-C4' energy: -53.900 flat angles P-C4'-P energy: -33.102 tors. eta vs tors. theta energy: -72.428 Dist. restrs. and SS energy: 25.311 (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: 2 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -840.268719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.268719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.433639 (E_RNA) where: Base-Base interactions energy: -607.629 where: short stacking energy: -242.288 Base-Backbone interact. energy: -0.805 local terms energy: -248.999674 where: bonds (distance) C4'-P energy: -39.855 bonds (distance) P-C4' energy: -50.647 flat angles C4'-P-C4' energy: -56.855 flat angles P-C4'-P energy: -29.909 tors. eta vs tors. theta energy: -71.734 Dist. restrs. and SS energy: 17.165 (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: 6 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -760.361938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.361938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.693665 (E_RNA) where: Base-Base interactions energy: -547.908 where: short stacking energy: -219.076 Base-Backbone interact. energy: -1.669 local terms energy: -227.116537 where: bonds (distance) C4'-P energy: -39.789 bonds (distance) P-C4' energy: -54.977 flat angles C4'-P-C4' energy: -52.871 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -53.716 Dist. restrs. and SS energy: 16.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -1116.437179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.437179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.178862 (E_RNA) where: Base-Base interactions energy: -812.352 where: short stacking energy: -319.106 Base-Backbone interact. energy: 5.254 local terms energy: -323.080864 where: bonds (distance) C4'-P energy: -56.198 bonds (distance) P-C4' energy: -64.695 flat angles C4'-P-C4' energy: -66.158 flat angles P-C4'-P energy: -42.381 tors. eta vs tors. theta energy: -93.649 Dist. restrs. and SS energy: 13.742 (S_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: 179 Temperature: 0.950000 Total energy: -1094.244218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.244218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.454693 (E_RNA) where: Base-Base interactions energy: -795.163 where: short stacking energy: -329.453 Base-Backbone interact. energy: -0.293 local terms energy: -313.998944 where: bonds (distance) C4'-P energy: -57.323 bonds (distance) P-C4' energy: -60.669 flat angles C4'-P-C4' energy: -64.194 flat angles P-C4'-P energy: -45.837 tors. eta vs tors. theta energy: -85.976 Dist. restrs. and SS energy: 15.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -1093.725525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.725525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.216262 (E_RNA) where: Base-Base interactions energy: -802.999 where: short stacking energy: -332.353 Base-Backbone interact. energy: -0.807 local terms energy: -312.409809 where: bonds (distance) C4'-P energy: -58.444 bonds (distance) P-C4' energy: -50.406 flat angles C4'-P-C4' energy: -61.037 flat angles P-C4'-P energy: -46.854 tors. eta vs tors. theta energy: -95.668 Dist. restrs. and SS energy: 22.491 (S_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: 179 Temperature: 1.050000 Total energy: -1060.953979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.953979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.085368 (E_RNA) where: Base-Base interactions energy: -768.535 where: short stacking energy: -301.717 Base-Backbone interact. energy: -1.458 local terms energy: -308.092805 where: bonds (distance) C4'-P energy: -50.375 bonds (distance) P-C4' energy: -58.936 flat angles C4'-P-C4' energy: -63.157 flat angles P-C4'-P energy: -47.275 tors. eta vs tors. theta energy: -88.349 Dist. restrs. and SS energy: 17.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -1042.425937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.425937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.722362 (E_RNA) where: Base-Base interactions energy: -769.002 where: short stacking energy: -308.117 Base-Backbone interact. energy: 5.362 local terms energy: -295.082589 where: bonds (distance) C4'-P energy: -56.720 bonds (distance) P-C4' energy: -52.108 flat angles C4'-P-C4' energy: -59.215 flat angles P-C4'-P energy: -38.333 tors. eta vs tors. theta energy: -88.707 Dist. restrs. and SS energy: 16.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -975.295635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.295635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.251848 (E_RNA) where: Base-Base interactions energy: -709.494 where: short stacking energy: -280.806 Base-Backbone interact. energy: -1.279 local terms energy: -281.478697 where: bonds (distance) C4'-P energy: -47.280 bonds (distance) P-C4' energy: -56.784 flat angles C4'-P-C4' energy: -58.908 flat angles P-C4'-P energy: -34.477 tors. eta vs tors. theta energy: -84.030 Dist. restrs. and SS energy: 16.956 (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: 3 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -978.600206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.600206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.349161 (E_RNA) where: Base-Base interactions energy: -733.742 where: short stacking energy: -303.707 Base-Backbone interact. energy: -0.191 local terms energy: -261.415701 where: bonds (distance) C4'-P energy: -44.737 bonds (distance) P-C4' energy: -51.352 flat angles C4'-P-C4' energy: -56.399 flat angles P-C4'-P energy: -21.160 tors. eta vs tors. theta energy: -87.767 Dist. restrs. and SS energy: 16.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -966.790555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.790555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.998948 (E_RNA) where: Base-Base interactions energy: -732.094 where: short stacking energy: -274.129 Base-Backbone interact. energy: -1.921 local terms energy: -252.984105 where: bonds (distance) C4'-P energy: -36.256 bonds (distance) P-C4' energy: -53.715 flat angles C4'-P-C4' energy: -55.819 flat angles P-C4'-P energy: -38.080 tors. eta vs tors. theta energy: -69.114 Dist. restrs. and SS energy: 20.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -857.509938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.509938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.219154 (E_RNA) where: Base-Base interactions energy: -627.856 where: short stacking energy: -241.513 Base-Backbone interact. energy: 5.201 local terms energy: -250.564656 where: bonds (distance) C4'-P energy: -58.696 bonds (distance) P-C4' energy: -42.421 flat angles C4'-P-C4' energy: -57.526 flat angles P-C4'-P energy: -28.603 tors. eta vs tors. theta energy: -63.318 Dist. restrs. and SS energy: 15.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -763.502891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.502891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.429120 (E_RNA) where: Base-Base interactions energy: -551.918 where: short stacking energy: -223.214 Base-Backbone interact. energy: -0.663 local terms energy: -221.848241 where: bonds (distance) C4'-P energy: -34.417 bonds (distance) P-C4' energy: -47.422 flat angles C4'-P-C4' energy: -52.431 flat angles P-C4'-P energy: -32.489 tors. eta vs tors. theta energy: -55.089 Dist. restrs. and SS energy: 10.926 (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: 1 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -1113.830499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.830499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.302332 (E_RNA) where: Base-Base interactions energy: -813.677 where: short stacking energy: -315.801 Base-Backbone interact. energy: 5.131 local terms energy: -320.756586 where: bonds (distance) C4'-P energy: -56.727 bonds (distance) P-C4' energy: -59.089 flat angles C4'-P-C4' energy: -67.947 flat angles P-C4'-P energy: -47.235 tors. eta vs tors. theta energy: -89.759 Dist. restrs. and SS energy: 15.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -1086.057633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.057633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.574432 (E_RNA) where: Base-Base interactions energy: -791.763 where: short stacking energy: -310.059 Base-Backbone interact. energy: 3.919 local terms energy: -312.730537 where: bonds (distance) C4'-P energy: -52.864 bonds (distance) P-C4' energy: -56.367 flat angles C4'-P-C4' energy: -62.948 flat angles P-C4'-P energy: -49.231 tors. eta vs tors. theta energy: -91.320 Dist. restrs. and SS energy: 14.517 (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: 8 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -1081.510470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.510470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.700690 (E_RNA) where: Base-Base interactions energy: -787.767 where: short stacking energy: -310.966 Base-Backbone interact. energy: 2.404 local terms energy: -314.338081 where: bonds (distance) C4'-P energy: -55.667 bonds (distance) P-C4' energy: -58.064 flat angles C4'-P-C4' energy: -64.354 flat angles P-C4'-P energy: -42.611 tors. eta vs tors. theta energy: -93.643 Dist. restrs. and SS energy: 18.190 (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: 10 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -1066.178564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.178564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.537815 (E_RNA) where: Base-Base interactions energy: -780.334 where: short stacking energy: -314.548 Base-Backbone interact. energy: -0.538 local terms energy: -306.666341 where: bonds (distance) C4'-P energy: -49.804 bonds (distance) P-C4' energy: -59.450 flat angles C4'-P-C4' energy: -69.826 flat angles P-C4'-P energy: -36.960 tors. eta vs tors. theta energy: -90.627 Dist. restrs. and SS energy: 21.359 (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: 9 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -1021.468318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.468318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.528408 (E_RNA) where: Base-Base interactions energy: -766.341 where: short stacking energy: -297.637 Base-Backbone interact. energy: -0.771 local terms energy: -271.416082 where: bonds (distance) C4'-P energy: -43.207 bonds (distance) P-C4' energy: -46.543 flat angles C4'-P-C4' energy: -63.870 flat angles P-C4'-P energy: -28.115 tors. eta vs tors. theta energy: -89.681 Dist. restrs. and SS energy: 17.060 (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: 5 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -994.757791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.757791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.447095 (E_RNA) where: Base-Base interactions energy: -722.309 where: short stacking energy: -290.797 Base-Backbone interact. energy: -2.279 local terms energy: -283.858332 where: bonds (distance) C4'-P energy: -49.681 bonds (distance) P-C4' energy: -53.404 flat angles C4'-P-C4' energy: -60.300 flat angles P-C4'-P energy: -37.504 tors. eta vs tors. theta energy: -82.969 Dist. restrs. and SS energy: 13.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -985.840423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.840423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.135686 (E_RNA) where: Base-Base interactions energy: -744.366 where: short stacking energy: -289.162 Base-Backbone interact. energy: 0.869 local terms energy: -264.639393 where: bonds (distance) C4'-P energy: -49.681 bonds (distance) P-C4' energy: -48.786 flat angles C4'-P-C4' energy: -50.560 flat angles P-C4'-P energy: -38.632 tors. eta vs tors. theta energy: -76.981 Dist. restrs. and SS energy: 22.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -965.285211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.285211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.690126 (E_RNA) where: Base-Base interactions energy: -718.642 where: short stacking energy: -270.164 Base-Backbone interact. energy: 7.250 local terms energy: -277.297934 where: bonds (distance) C4'-P energy: -40.945 bonds (distance) P-C4' energy: -49.410 flat angles C4'-P-C4' energy: -66.168 flat angles P-C4'-P energy: -40.750 tors. eta vs tors. theta energy: -80.025 Dist. restrs. and SS energy: 23.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -915.742197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.742197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.616290 (E_RNA) where: Base-Base interactions energy: -675.922 where: short stacking energy: -268.317 Base-Backbone interact. energy: 5.457 local terms energy: -262.151582 where: bonds (distance) C4'-P energy: -51.096 bonds (distance) P-C4' energy: -42.868 flat angles C4'-P-C4' energy: -56.312 flat angles P-C4'-P energy: -37.312 tors. eta vs tors. theta energy: -74.564 Dist. restrs. and SS energy: 16.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -771.712989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.712989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.667502 (E_RNA) where: Base-Base interactions energy: -530.785 where: short stacking energy: -210.056 Base-Backbone interact. energy: 0.547 local terms energy: -252.429065 where: bonds (distance) C4'-P energy: -51.358 bonds (distance) P-C4' energy: -48.336 flat angles C4'-P-C4' energy: -48.927 flat angles P-C4'-P energy: -39.469 tors. eta vs tors. theta energy: -64.338 Dist. restrs. and SS energy: 10.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -1115.974950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.974950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.476952 (E_RNA) where: Base-Base interactions energy: -827.319 where: short stacking energy: -326.725 Base-Backbone interact. energy: 2.053 local terms energy: -306.211200 where: bonds (distance) C4'-P energy: -47.056 bonds (distance) P-C4' energy: -58.727 flat angles C4'-P-C4' energy: -65.794 flat angles P-C4'-P energy: -41.174 tors. eta vs tors. theta energy: -93.461 Dist. restrs. and SS energy: 15.502 (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: 7 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -1094.803078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.803078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.000396 (E_RNA) where: Base-Base interactions energy: -808.655 where: short stacking energy: -320.013 Base-Backbone interact. energy: 6.965 local terms energy: -310.310347 where: bonds (distance) C4'-P energy: -61.622 bonds (distance) P-C4' energy: -53.433 flat angles C4'-P-C4' energy: -56.714 flat angles P-C4'-P energy: -45.196 tors. eta vs tors. theta energy: -93.345 Dist. restrs. and SS energy: 17.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -1083.543390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.543390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.632284 (E_RNA) where: Base-Base interactions energy: -790.262 where: short stacking energy: -312.756 Base-Backbone interact. energy: -0.707 local terms energy: -310.663374 where: bonds (distance) C4'-P energy: -51.364 bonds (distance) P-C4' energy: -57.413 flat angles C4'-P-C4' energy: -65.322 flat angles P-C4'-P energy: -44.482 tors. eta vs tors. theta energy: -92.083 Dist. restrs. and SS energy: 18.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -1052.792369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.792369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.749201 (E_RNA) where: Base-Base interactions energy: -782.394 where: short stacking energy: -317.498 Base-Backbone interact. energy: 2.424 local terms energy: -293.779524 where: bonds (distance) C4'-P energy: -50.229 bonds (distance) P-C4' energy: -53.389 flat angles C4'-P-C4' energy: -59.034 flat angles P-C4'-P energy: -41.808 tors. eta vs tors. theta energy: -89.319 Dist. restrs. and SS energy: 20.957 (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: 9 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -1052.864960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.864960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.185997 (E_RNA) where: Base-Base interactions energy: -776.757 where: short stacking energy: -305.977 Base-Backbone interact. energy: 0.497 local terms energy: -296.926399 where: bonds (distance) C4'-P energy: -60.047 bonds (distance) P-C4' energy: -45.543 flat angles C4'-P-C4' energy: -60.805 flat angles P-C4'-P energy: -40.639 tors. eta vs tors. theta energy: -89.893 Dist. restrs. and SS energy: 20.321 (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: 4 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -977.796596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.796596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.235990 (E_RNA) where: Base-Base interactions energy: -747.565 where: short stacking energy: -279.201 Base-Backbone interact. energy: -2.337 local terms energy: -250.334378 where: bonds (distance) C4'-P energy: -48.227 bonds (distance) P-C4' energy: -40.530 flat angles C4'-P-C4' energy: -48.788 flat angles P-C4'-P energy: -42.563 tors. eta vs tors. theta energy: -70.227 Dist. restrs. and SS energy: 22.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -985.613728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.613728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.238905 (E_RNA) where: Base-Base interactions energy: -723.294 where: short stacking energy: -288.935 Base-Backbone interact. energy: 6.018 local terms energy: -281.962067 where: bonds (distance) C4'-P energy: -46.868 bonds (distance) P-C4' energy: -49.228 flat angles C4'-P-C4' energy: -64.237 flat angles P-C4'-P energy: -38.471 tors. eta vs tors. theta energy: -83.159 Dist. restrs. and SS energy: 13.625 (S_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: 181 Temperature: 1.250000 Total energy: -915.395155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.395155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.857552 (E_RNA) where: Base-Base interactions energy: -664.567 where: short stacking energy: -269.441 Base-Backbone interact. energy: 7.482 local terms energy: -276.772626 where: bonds (distance) C4'-P energy: -45.674 bonds (distance) P-C4' energy: -53.099 flat angles C4'-P-C4' energy: -63.154 flat angles P-C4'-P energy: -34.796 tors. eta vs tors. theta energy: -80.051 Dist. restrs. and SS energy: 18.462 (S_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: 181 Temperature: 1.300000 Total energy: -899.284109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.284109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.172401 (E_RNA) where: Base-Base interactions energy: -683.475 where: short stacking energy: -262.328 Base-Backbone interact. energy: 2.408 local terms energy: -239.104960 where: bonds (distance) C4'-P energy: -33.783 bonds (distance) P-C4' energy: -44.804 flat angles C4'-P-C4' energy: -49.856 flat angles P-C4'-P energy: -39.106 tors. eta vs tors. theta energy: -71.557 Dist. restrs. and SS energy: 20.888 (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: 6 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -811.460388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.460388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.798971 (E_RNA) where: Base-Base interactions energy: -601.061 where: short stacking energy: -210.344 Base-Backbone interact. energy: -0.551 local terms energy: -226.186840 where: bonds (distance) C4'-P energy: -44.791 bonds (distance) P-C4' energy: -38.821 flat angles C4'-P-C4' energy: -54.279 flat angles P-C4'-P energy: -24.518 tors. eta vs tors. theta energy: -63.778 Dist. restrs. and SS energy: 16.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -1126.580157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.580157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.704407 (E_RNA) where: Base-Base interactions energy: -812.738 where: short stacking energy: -328.411 Base-Backbone interact. energy: 2.090 local terms energy: -330.056490 where: bonds (distance) C4'-P energy: -61.719 bonds (distance) P-C4' energy: -61.927 flat angles C4'-P-C4' energy: -61.644 flat angles P-C4'-P energy: -47.076 tors. eta vs tors. theta energy: -97.690 Dist. restrs. and SS energy: 14.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -1091.972196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.972196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.419259 (E_RNA) where: Base-Base interactions energy: -783.520 where: short stacking energy: -311.168 Base-Backbone interact. energy: -1.092 local terms energy: -322.807312 where: bonds (distance) C4'-P energy: -59.833 bonds (distance) P-C4' energy: -61.275 flat angles C4'-P-C4' energy: -65.871 flat angles P-C4'-P energy: -46.636 tors. eta vs tors. theta energy: -89.193 Dist. restrs. and SS energy: 15.447 (S_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: 182 Temperature: 1.000000 Total energy: -1075.047124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.047124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.078114 (E_RNA) where: Base-Base interactions energy: -783.775 where: short stacking energy: -309.150 Base-Backbone interact. energy: 1.206 local terms energy: -308.509533 where: bonds (distance) C4'-P energy: -54.248 bonds (distance) P-C4' energy: -57.411 flat angles C4'-P-C4' energy: -65.942 flat angles P-C4'-P energy: -39.939 tors. eta vs tors. theta energy: -90.969 Dist. restrs. and SS energy: 16.031 (S_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: 182 Temperature: 1.050000 Total energy: -1050.141741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.141741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.279700 (E_RNA) where: Base-Base interactions energy: -783.043 where: short stacking energy: -302.866 Base-Backbone interact. energy: 5.074 local terms energy: -295.311461 where: bonds (distance) C4'-P energy: -55.598 bonds (distance) P-C4' energy: -56.198 flat angles C4'-P-C4' energy: -59.779 flat angles P-C4'-P energy: -34.407 tors. eta vs tors. theta energy: -89.330 Dist. restrs. and SS energy: 23.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -1047.795332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.795332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.586670 (E_RNA) where: Base-Base interactions energy: -788.266 where: short stacking energy: -311.618 Base-Backbone interact. energy: 0.704 local terms energy: -280.024678 where: bonds (distance) C4'-P energy: -37.272 bonds (distance) P-C4' energy: -54.127 flat angles C4'-P-C4' energy: -54.681 flat angles P-C4'-P energy: -42.310 tors. eta vs tors. theta energy: -91.634 Dist. restrs. and SS energy: 19.791 (S_DIST_RNA) chem. 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: -987.746008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.746008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.090205 (E_RNA) where: Base-Base interactions energy: -751.070 where: short stacking energy: -274.063 Base-Backbone interact. energy: -1.859 local terms energy: -256.161171 where: bonds (distance) C4'-P energy: -43.288 bonds (distance) P-C4' energy: -45.281 flat angles C4'-P-C4' energy: -59.362 flat angles P-C4'-P energy: -36.279 tors. eta vs tors. theta energy: -71.952 Dist. restrs. and SS energy: 21.344 (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: 5 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -977.024666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.024666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.902176 (E_RNA) where: Base-Base interactions energy: -718.348 where: short stacking energy: -290.557 Base-Backbone interact. energy: -0.801 local terms energy: -270.753233 where: bonds (distance) C4'-P energy: -56.862 bonds (distance) P-C4' energy: -41.655 flat angles C4'-P-C4' energy: -58.734 flat angles P-C4'-P energy: -33.664 tors. eta vs tors. theta energy: -79.837 Dist. restrs. and SS energy: 12.878 (S_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: 182 Temperature: 1.250000 Total energy: -934.154157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.154157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.197953 (E_RNA) where: Base-Base interactions energy: -673.245 where: short stacking energy: -258.267 Base-Backbone interact. energy: 4.375 local terms energy: -284.327645 where: bonds (distance) C4'-P energy: -41.095 bonds (distance) P-C4' energy: -54.519 flat angles C4'-P-C4' energy: -63.416 flat angles P-C4'-P energy: -44.592 tors. eta vs tors. theta energy: -80.705 Dist. restrs. and SS energy: 19.044 (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: 3 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -953.192294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.192294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.007714 (E_RNA) where: Base-Base interactions energy: -707.430 where: short stacking energy: -285.744 Base-Backbone interact. energy: 3.425 local terms energy: -265.002320 where: bonds (distance) C4'-P energy: -50.205 bonds (distance) P-C4' energy: -44.598 flat angles C4'-P-C4' energy: -52.525 flat angles P-C4'-P energy: -34.695 tors. eta vs tors. theta energy: -82.979 Dist. restrs. and SS energy: 15.815 (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: 6 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -817.699797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.699797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.446769 (E_RNA) where: Base-Base interactions energy: -587.147 where: short stacking energy: -219.789 Base-Backbone interact. energy: 1.687 local terms energy: -246.986778 where: bonds (distance) C4'-P energy: -48.719 bonds (distance) P-C4' energy: -50.794 flat angles C4'-P-C4' energy: -52.946 flat angles P-C4'-P energy: -30.813 tors. eta vs tors. theta energy: -63.715 Dist. restrs. and SS energy: 14.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -1120.016185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.016185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.549474 (E_RNA) where: Base-Base interactions energy: -814.238 where: short stacking energy: -323.306 Base-Backbone interact. energy: 1.346 local terms energy: -322.657399 where: bonds (distance) C4'-P energy: -53.591 bonds (distance) P-C4' energy: -62.793 flat angles C4'-P-C4' energy: -69.327 flat angles P-C4'-P energy: -43.891 tors. eta vs tors. theta energy: -93.056 Dist. restrs. and SS energy: 15.533 (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: 7 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -1103.660439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.660439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.748510 (E_RNA) where: Base-Base interactions energy: -793.616 where: short stacking energy: -323.032 Base-Backbone interact. energy: -0.253 local terms energy: -324.879350 where: bonds (distance) C4'-P energy: -60.232 bonds (distance) P-C4' energy: -61.045 flat angles C4'-P-C4' energy: -61.300 flat angles P-C4'-P energy: -46.442 tors. eta vs tors. theta energy: -95.861 Dist. restrs. and SS energy: 15.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -1088.806614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.806614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.165042 (E_RNA) where: Base-Base interactions energy: -800.366 where: short stacking energy: -323.777 Base-Backbone interact. energy: -0.433 local terms energy: -305.365959 where: bonds (distance) C4'-P energy: -49.923 bonds (distance) P-C4' energy: -57.844 flat angles C4'-P-C4' energy: -64.367 flat angles P-C4'-P energy: -42.133 tors. eta vs tors. theta energy: -91.099 Dist. restrs. and SS energy: 17.358 (S_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: 183 Temperature: 1.050000 Total energy: -1056.159179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.159179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.603758 (E_RNA) where: Base-Base interactions energy: -767.197 where: short stacking energy: -303.476 Base-Backbone interact. energy: 2.516 local terms energy: -314.922511 where: bonds (distance) C4'-P energy: -56.189 bonds (distance) P-C4' energy: -52.105 flat angles C4'-P-C4' energy: -61.022 flat angles P-C4'-P energy: -51.800 tors. eta vs tors. theta energy: -93.807 Dist. restrs. and SS energy: 23.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -1032.346684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.346684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.150184 (E_RNA) where: Base-Base interactions energy: -739.233 where: short stacking energy: -298.058 Base-Backbone interact. energy: 0.304 local terms energy: -311.222011 where: bonds (distance) C4'-P energy: -62.176 bonds (distance) P-C4' energy: -58.176 flat angles C4'-P-C4' energy: -56.689 flat angles P-C4'-P energy: -42.798 tors. eta vs tors. theta energy: -91.382 Dist. restrs. and SS energy: 17.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -1026.967023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.967023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.836642 (E_RNA) where: Base-Base interactions energy: -777.056 where: short stacking energy: -299.075 Base-Backbone interact. energy: 2.368 local terms energy: -277.148418 where: bonds (distance) C4'-P energy: -38.654 bonds (distance) P-C4' energy: -58.642 flat angles C4'-P-C4' energy: -62.509 flat angles P-C4'-P energy: -37.268 tors. eta vs tors. theta energy: -80.075 Dist. restrs. and SS energy: 24.870 (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: 5 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -971.870771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.870771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.225634 (E_RNA) where: Base-Base interactions energy: -709.567 where: short stacking energy: -292.146 Base-Backbone interact. energy: 1.430 local terms energy: -280.089436 where: bonds (distance) C4'-P energy: -54.161 bonds (distance) P-C4' energy: -38.048 flat angles C4'-P-C4' energy: -56.116 flat angles P-C4'-P energy: -42.751 tors. eta vs tors. theta energy: -89.014 Dist. restrs. and SS energy: 16.355 (S_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: 183 Temperature: 1.250000 Total energy: -946.680049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.680049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.734870 (E_RNA) where: Base-Base interactions energy: -694.694 where: short stacking energy: -261.126 Base-Backbone interact. energy: -0.424 local terms energy: -270.617219 where: bonds (distance) C4'-P energy: -51.034 bonds (distance) P-C4' energy: -51.905 flat angles C4'-P-C4' energy: -56.470 flat angles P-C4'-P energy: -37.436 tors. eta vs tors. theta energy: -73.772 Dist. restrs. and SS energy: 19.055 (S_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: 183 Temperature: 1.300000 Total energy: -923.476996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.476996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.285357 (E_RNA) where: Base-Base interactions energy: -671.485 where: short stacking energy: -259.017 Base-Backbone interact. energy: 5.582 local terms energy: -277.382818 where: bonds (distance) C4'-P energy: -52.862 bonds (distance) P-C4' energy: -50.106 flat angles C4'-P-C4' energy: -64.987 flat angles P-C4'-P energy: -32.154 tors. eta vs tors. theta energy: -77.274 Dist. restrs. and SS energy: 19.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -829.593108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.593108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.443755 (E_RNA) where: Base-Base interactions energy: -599.376 where: short stacking energy: -234.397 Base-Backbone interact. energy: -0.764 local terms energy: -244.303510 where: bonds (distance) C4'-P energy: -47.101 bonds (distance) P-C4' energy: -47.973 flat angles C4'-P-C4' energy: -48.992 flat angles P-C4'-P energy: -28.102 tors. eta vs tors. theta energy: -72.136 Dist. restrs. and SS energy: 14.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -1128.190176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.190176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.633128 (E_RNA) where: Base-Base interactions energy: -819.018 where: short stacking energy: -337.744 Base-Backbone interact. energy: 0.742 local terms energy: -324.357954 where: bonds (distance) C4'-P energy: -57.221 bonds (distance) P-C4' energy: -56.216 flat angles C4'-P-C4' energy: -68.597 flat angles P-C4'-P energy: -42.760 tors. eta vs tors. theta energy: -99.564 Dist. restrs. and SS energy: 14.443 (S_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: 184 Temperature: 0.950000 Total energy: -1115.502774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.502774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.787242 (E_RNA) where: Base-Base interactions energy: -825.855 where: short stacking energy: -331.652 Base-Backbone interact. energy: 7.982 local terms energy: -312.914354 where: bonds (distance) C4'-P energy: -45.081 bonds (distance) P-C4' energy: -62.027 flat angles C4'-P-C4' energy: -62.388 flat angles P-C4'-P energy: -46.944 tors. eta vs tors. theta energy: -96.475 Dist. restrs. and SS energy: 15.284 (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: 8 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -1091.918433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.918433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.574048 (E_RNA) where: Base-Base interactions energy: -786.822 where: short stacking energy: -318.577 Base-Backbone interact. energy: -0.175 local terms energy: -321.577153 where: bonds (distance) C4'-P energy: -50.761 bonds (distance) P-C4' energy: -60.479 flat angles C4'-P-C4' energy: -64.080 flat angles P-C4'-P energy: -51.516 tors. eta vs tors. theta energy: -94.741 Dist. restrs. and SS energy: 16.656 (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: 10 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -1054.196605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.196605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.702491 (E_RNA) where: Base-Base interactions energy: -776.245 where: short stacking energy: -310.355 Base-Backbone interact. energy: -0.821 local terms energy: -297.636363 where: bonds (distance) C4'-P energy: -47.844 bonds (distance) P-C4' energy: -54.939 flat angles C4'-P-C4' energy: -67.478 flat angles P-C4'-P energy: -38.509 tors. eta vs tors. theta energy: -88.866 Dist. restrs. and SS energy: 20.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -1011.983780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.983780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.251273 (E_RNA) where: Base-Base interactions energy: -750.898 where: short stacking energy: -305.978 Base-Backbone interact. energy: -1.133 local terms energy: -285.219742 where: bonds (distance) C4'-P energy: -51.336 bonds (distance) P-C4' energy: -59.167 flat angles C4'-P-C4' energy: -62.670 flat angles P-C4'-P energy: -37.568 tors. eta vs tors. theta energy: -74.479 Dist. restrs. and SS energy: 25.267 (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: 9 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -1026.301973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.301973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.784557 (E_RNA) where: Base-Base interactions energy: -754.032 where: short stacking energy: -307.758 Base-Backbone interact. energy: 3.055 local terms energy: -291.806691 where: bonds (distance) C4'-P energy: -40.738 bonds (distance) P-C4' energy: -54.344 flat angles C4'-P-C4' energy: -67.429 flat angles P-C4'-P energy: -35.682 tors. eta vs tors. theta energy: -93.613 Dist. restrs. and SS energy: 16.483 (S_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: 184 Temperature: 1.200000 Total energy: -944.191119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.191119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.352506 (E_RNA) where: Base-Base interactions energy: -690.173 where: short stacking energy: -274.873 Base-Backbone interact. energy: -0.848 local terms energy: -268.331629 where: bonds (distance) C4'-P energy: -36.918 bonds (distance) P-C4' energy: -51.826 flat angles C4'-P-C4' energy: -56.401 flat angles P-C4'-P energy: -39.876 tors. eta vs tors. theta energy: -83.311 Dist. restrs. and SS energy: 15.161 (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: 3 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -931.225006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.225006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.949688 (E_RNA) where: Base-Base interactions energy: -706.246 where: short stacking energy: -274.293 Base-Backbone interact. energy: 0.912 local terms energy: -246.615858 where: bonds (distance) C4'-P energy: -48.594 bonds (distance) P-C4' energy: -31.295 flat angles C4'-P-C4' energy: -60.482 flat angles P-C4'-P energy: -28.881 tors. eta vs tors. theta energy: -77.364 Dist. restrs. and SS energy: 20.725 (S_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: 184 Temperature: 1.300000 Total energy: -907.867139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.867139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.314783 (E_RNA) where: Base-Base interactions energy: -663.552 where: short stacking energy: -261.088 Base-Backbone interact. energy: 7.110 local terms energy: -270.873045 where: bonds (distance) C4'-P energy: -45.586 bonds (distance) P-C4' energy: -51.919 flat angles C4'-P-C4' energy: -53.085 flat angles P-C4'-P energy: -39.217 tors. eta vs tors. theta energy: -81.066 Dist. restrs. and SS energy: 19.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -787.261158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.261158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.331130 (E_RNA) where: Base-Base interactions energy: -567.696 where: short stacking energy: -224.058 Base-Backbone interact. energy: -0.135 local terms energy: -237.500536 where: bonds (distance) C4'-P energy: -47.494 bonds (distance) P-C4' energy: -47.756 flat angles C4'-P-C4' energy: -48.916 flat angles P-C4'-P energy: -27.225 tors. eta vs tors. theta energy: -66.110 Dist. restrs. and SS energy: 18.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -1118.270423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.270423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.934014 (E_RNA) where: Base-Base interactions energy: -800.368 where: short stacking energy: -320.268 Base-Backbone interact. energy: -1.504 local terms energy: -332.061933 where: bonds (distance) C4'-P energy: -66.872 bonds (distance) P-C4' energy: -61.207 flat angles C4'-P-C4' energy: -68.101 flat angles P-C4'-P energy: -45.252 tors. eta vs tors. theta energy: -90.630 Dist. restrs. and SS energy: 15.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -1087.886371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.886371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.236421 (E_RNA) where: Base-Base interactions energy: -792.648 where: short stacking energy: -316.435 Base-Backbone interact. energy: 1.326 local terms energy: -311.914580 where: bonds (distance) C4'-P energy: -53.588 bonds (distance) P-C4' energy: -55.786 flat angles C4'-P-C4' energy: -64.822 flat angles P-C4'-P energy: -49.034 tors. eta vs tors. theta energy: -88.685 Dist. restrs. and SS energy: 15.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -1082.687642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.687642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.657134 (E_RNA) where: Base-Base interactions energy: -794.331 where: short stacking energy: -323.770 Base-Backbone interact. energy: 1.212 local terms energy: -305.538057 where: bonds (distance) C4'-P energy: -52.289 bonds (distance) P-C4' energy: -55.065 flat angles C4'-P-C4' energy: -68.339 flat angles P-C4'-P energy: -39.301 tors. eta vs tors. theta energy: -90.544 Dist. restrs. and SS energy: 15.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -1028.860614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.860614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.922145 (E_RNA) where: Base-Base interactions energy: -762.371 where: short stacking energy: -295.907 Base-Backbone interact. energy: -0.978 local terms energy: -289.572686 where: bonds (distance) C4'-P energy: -51.817 bonds (distance) P-C4' energy: -58.212 flat angles C4'-P-C4' energy: -61.778 flat angles P-C4'-P energy: -39.054 tors. eta vs tors. theta energy: -78.713 Dist. restrs. and SS energy: 24.062 (S_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: 185 Temperature: 1.100000 Total energy: -1063.371543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.371543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.526644 (E_RNA) where: Base-Base interactions energy: -793.216 where: short stacking energy: -306.902 Base-Backbone interact. energy: 1.262 local terms energy: -293.573040 where: bonds (distance) C4'-P energy: -59.167 bonds (distance) P-C4' energy: -43.477 flat angles C4'-P-C4' energy: -62.417 flat angles P-C4'-P energy: -39.781 tors. eta vs tors. theta energy: -88.731 Dist. restrs. and SS energy: 22.155 (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: 9 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -1018.431885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.431885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.667117 (E_RNA) where: Base-Base interactions energy: -760.258 where: short stacking energy: -302.432 Base-Backbone interact. energy: 0.103 local terms energy: -274.511346 where: bonds (distance) C4'-P energy: -46.356 bonds (distance) P-C4' energy: -36.924 flat angles C4'-P-C4' energy: -60.988 flat angles P-C4'-P energy: -44.140 tors. eta vs tors. theta energy: -86.103 Dist. restrs. and SS energy: 16.235 (S_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: 185 Temperature: 1.200000 Total energy: -955.404245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.404245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.274607 (E_RNA) where: Base-Base interactions energy: -689.841 where: short stacking energy: -266.712 Base-Backbone interact. energy: 3.965 local terms energy: -285.398500 where: bonds (distance) C4'-P energy: -47.563 bonds (distance) P-C4' energy: -59.073 flat angles C4'-P-C4' energy: -62.385 flat angles P-C4'-P energy: -37.366 tors. eta vs tors. theta energy: -79.012 Dist. restrs. and SS energy: 15.870 (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: 2 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -923.893959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.893959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.718036 (E_RNA) where: Base-Base interactions energy: -687.196 where: short stacking energy: -262.203 Base-Backbone interact. energy: 6.017 local terms energy: -261.538617 where: bonds (distance) C4'-P energy: -44.751 bonds (distance) P-C4' energy: -39.649 flat angles C4'-P-C4' energy: -60.355 flat angles P-C4'-P energy: -39.905 tors. eta vs tors. theta energy: -76.878 Dist. restrs. and SS energy: 18.824 (S_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: 185 Temperature: 1.300000 Total energy: -932.052835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.052835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.359112 (E_RNA) where: Base-Base interactions energy: -685.943 where: short stacking energy: -270.080 Base-Backbone interact. energy: 0.250 local terms energy: -262.666118 where: bonds (distance) C4'-P energy: -48.706 bonds (distance) P-C4' energy: -47.268 flat angles C4'-P-C4' energy: -54.708 flat angles P-C4'-P energy: -37.022 tors. eta vs tors. theta energy: -74.961 Dist. restrs. and SS energy: 16.306 (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: 6 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -810.271351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.271351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.614661 (E_RNA) where: Base-Base interactions energy: -596.912 where: short stacking energy: -243.831 Base-Backbone interact. energy: -0.561 local terms energy: -224.141964 where: bonds (distance) C4'-P energy: -49.033 bonds (distance) P-C4' energy: -44.678 flat angles C4'-P-C4' energy: -44.561 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -60.825 Dist. restrs. and SS energy: 11.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -1107.113566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.113566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.512631 (E_RNA) where: Base-Base interactions energy: -806.942 where: short stacking energy: -334.076 Base-Backbone interact. energy: -1.039 local terms energy: -315.531524 where: bonds (distance) C4'-P energy: -52.450 bonds (distance) P-C4' energy: -61.358 flat angles C4'-P-C4' energy: -70.538 flat angles P-C4'-P energy: -36.608 tors. eta vs tors. theta energy: -94.578 Dist. restrs. and SS energy: 16.399 (S_DIST_RNA) chem. 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: -1097.584423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.584423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.780415 (E_RNA) where: Base-Base interactions energy: -801.439 where: short stacking energy: -332.781 Base-Backbone interact. energy: 5.284 local terms energy: -316.625717 where: bonds (distance) C4'-P energy: -65.008 bonds (distance) P-C4' energy: -52.400 flat angles C4'-P-C4' energy: -63.153 flat angles P-C4'-P energy: -43.653 tors. eta vs tors. theta energy: -92.412 Dist. restrs. and SS energy: 15.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -1087.056966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.056966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.783171 (E_RNA) where: Base-Base interactions energy: -788.694 where: short stacking energy: -314.673 Base-Backbone interact. energy: 5.913 local terms energy: -321.001997 where: bonds (distance) C4'-P energy: -60.503 bonds (distance) P-C4' energy: -62.212 flat angles C4'-P-C4' energy: -63.947 flat angles P-C4'-P energy: -44.549 tors. eta vs tors. theta energy: -89.791 Dist. restrs. and SS energy: 16.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -1052.253880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.253880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.390519 (E_RNA) where: Base-Base interactions energy: -781.719 where: short stacking energy: -304.294 Base-Backbone interact. energy: -1.393 local terms energy: -291.278606 where: bonds (distance) C4'-P energy: -53.194 bonds (distance) P-C4' energy: -58.636 flat angles C4'-P-C4' energy: -56.681 flat angles P-C4'-P energy: -36.910 tors. eta vs tors. theta energy: -85.858 Dist. restrs. and SS energy: 22.137 (S_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: 186 Temperature: 1.100000 Total energy: -1042.025768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.025768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.425830 (E_RNA) where: Base-Base interactions energy: -752.244 where: short stacking energy: -309.529 Base-Backbone interact. energy: -1.024 local terms energy: -304.157476 where: bonds (distance) C4'-P energy: -46.117 bonds (distance) P-C4' energy: -51.915 flat angles C4'-P-C4' energy: -60.401 flat angles P-C4'-P energy: -48.219 tors. eta vs tors. theta energy: -97.506 Dist. restrs. and SS energy: 15.400 (S_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: 186 Temperature: 1.150000 Total energy: -1028.504988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.504988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.217531 (E_RNA) where: Base-Base interactions energy: -757.874 where: short stacking energy: -303.556 Base-Backbone interact. energy: 0.616 local terms energy: -289.959239 where: bonds (distance) C4'-P energy: -58.506 bonds (distance) P-C4' energy: -45.858 flat angles C4'-P-C4' energy: -56.416 flat angles P-C4'-P energy: -40.095 tors. eta vs tors. theta energy: -89.085 Dist. restrs. and SS energy: 18.713 (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: 2 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -937.673165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.673165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.713268 (E_RNA) where: Base-Base interactions energy: -693.793 where: short stacking energy: -275.521 Base-Backbone interact. energy: 6.622 local terms energy: -268.542237 where: bonds (distance) C4'-P energy: -50.480 bonds (distance) P-C4' energy: -49.397 flat angles C4'-P-C4' energy: -57.506 flat angles P-C4'-P energy: -34.652 tors. eta vs tors. theta energy: -76.506 Dist. restrs. and SS energy: 18.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -953.940471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.940471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.451742 (E_RNA) where: Base-Base interactions energy: -683.611 where: short stacking energy: -268.897 Base-Backbone interact. energy: -1.474 local terms energy: -285.367264 where: bonds (distance) C4'-P energy: -53.814 bonds (distance) P-C4' energy: -49.874 flat angles C4'-P-C4' energy: -55.875 flat angles P-C4'-P energy: -49.238 tors. eta vs tors. theta energy: -76.567 Dist. restrs. and SS energy: 16.511 (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: 3 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -900.503600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.503600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.516954 (E_RNA) where: Base-Base interactions energy: -665.750 where: short stacking energy: -244.430 Base-Backbone interact. energy: 4.898 local terms energy: -257.665536 where: bonds (distance) C4'-P energy: -44.681 bonds (distance) P-C4' energy: -47.222 flat angles C4'-P-C4' energy: -59.017 flat angles P-C4'-P energy: -36.261 tors. eta vs tors. theta energy: -70.485 Dist. restrs. and SS energy: 18.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -796.300568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.300568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.122803 (E_RNA) where: Base-Base interactions energy: -571.242 where: short stacking energy: -220.127 Base-Backbone interact. energy: 0.309 local terms energy: -237.189660 where: bonds (distance) C4'-P energy: -41.814 bonds (distance) P-C4' energy: -49.187 flat angles C4'-P-C4' energy: -47.614 flat angles P-C4'-P energy: -33.629 tors. eta vs tors. theta energy: -64.946 Dist. restrs. and SS energy: 11.822 (S_DIST_RNA) chem. 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: -1126.506119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.506119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.368467 (E_RNA) where: Base-Base interactions energy: -832.408 where: short stacking energy: -326.838 Base-Backbone interact. energy: -1.635 local terms energy: -308.324890 where: bonds (distance) C4'-P energy: -60.343 bonds (distance) P-C4' energy: -55.596 flat angles C4'-P-C4' energy: -63.703 flat angles P-C4'-P energy: -37.778 tors. eta vs tors. theta energy: -90.904 Dist. restrs. and SS energy: 15.862 (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: 1 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -1105.598794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.598794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.079352 (E_RNA) where: Base-Base interactions energy: -808.056 where: short stacking energy: -323.093 Base-Backbone interact. energy: 4.744 local terms energy: -317.767637 where: bonds (distance) C4'-P energy: -58.100 bonds (distance) P-C4' energy: -55.407 flat angles C4'-P-C4' energy: -66.468 flat angles P-C4'-P energy: -49.827 tors. eta vs tors. theta energy: -87.965 Dist. restrs. and SS energy: 15.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -1070.401808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.401808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.500570 (E_RNA) where: Base-Base interactions energy: -773.622 where: short stacking energy: -324.609 Base-Backbone interact. energy: -0.310 local terms energy: -310.569359 where: bonds (distance) C4'-P energy: -51.278 bonds (distance) P-C4' energy: -53.409 flat angles C4'-P-C4' energy: -68.769 flat angles P-C4'-P energy: -43.742 tors. eta vs tors. theta energy: -93.371 Dist. restrs. and SS energy: 14.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -1053.607158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.607158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.538864 (E_RNA) where: Base-Base interactions energy: -769.938 where: short stacking energy: -301.508 Base-Backbone interact. energy: 0.735 local terms energy: -301.336011 where: bonds (distance) C4'-P energy: -56.344 bonds (distance) P-C4' energy: -66.429 flat angles C4'-P-C4' energy: -55.192 flat angles P-C4'-P energy: -32.387 tors. eta vs tors. theta energy: -90.984 Dist. restrs. and SS energy: 16.932 (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: 4 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -1060.104748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.104748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.192522 (E_RNA) where: Base-Base interactions energy: -784.616 where: short stacking energy: -314.543 Base-Backbone interact. energy: 0.295 local terms energy: -297.871679 where: bonds (distance) C4'-P energy: -53.475 bonds (distance) P-C4' energy: -50.447 flat angles C4'-P-C4' energy: -61.196 flat angles P-C4'-P energy: -42.852 tors. eta vs tors. theta energy: -89.902 Dist. restrs. and SS energy: 22.088 (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: 10 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -1018.752092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.752092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.249908 (E_RNA) where: Base-Base interactions energy: -736.166 where: short stacking energy: -287.522 Base-Backbone interact. energy: -0.881 local terms energy: -303.203386 where: bonds (distance) C4'-P energy: -58.100 bonds (distance) P-C4' energy: -55.796 flat angles C4'-P-C4' energy: -58.213 flat angles P-C4'-P energy: -41.321 tors. eta vs tors. theta energy: -89.772 Dist. restrs. and SS energy: 21.498 (S_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: 187 Temperature: 1.200000 Total energy: -956.039433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.039433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.913459 (E_RNA) where: Base-Base interactions energy: -706.020 where: short stacking energy: -296.380 Base-Backbone interact. energy: 4.694 local terms energy: -276.587589 where: bonds (distance) C4'-P energy: -46.479 bonds (distance) P-C4' energy: -53.829 flat angles C4'-P-C4' energy: -56.901 flat angles P-C4'-P energy: -30.137 tors. eta vs tors. theta energy: -89.242 Dist. restrs. and SS energy: 21.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -968.567933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.567933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.541401 (E_RNA) where: Base-Base interactions energy: -710.543 where: short stacking energy: -284.672 Base-Backbone interact. energy: 1.806 local terms energy: -274.804777 where: bonds (distance) C4'-P energy: -42.063 bonds (distance) P-C4' energy: -53.723 flat angles C4'-P-C4' energy: -59.004 flat angles P-C4'-P energy: -42.141 tors. eta vs tors. theta energy: -77.874 Dist. restrs. and SS energy: 14.973 (S_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: 187 Temperature: 1.300000 Total energy: -897.664935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.664935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.151441 (E_RNA) where: Base-Base interactions energy: -694.049 where: short stacking energy: -258.374 Base-Backbone interact. energy: 2.109 local terms energy: -228.212289 where: bonds (distance) C4'-P energy: -34.211 bonds (distance) P-C4' energy: -45.706 flat angles C4'-P-C4' energy: -54.055 flat angles P-C4'-P energy: -28.945 tors. eta vs tors. theta energy: -65.295 Dist. restrs. and SS energy: 22.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -804.911231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.911231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.983262 (E_RNA) where: Base-Base interactions energy: -585.062 where: short stacking energy: -232.707 Base-Backbone interact. energy: 1.647 local terms energy: -236.568232 where: bonds (distance) C4'-P energy: -40.203 bonds (distance) P-C4' energy: -48.393 flat angles C4'-P-C4' energy: -48.845 flat angles P-C4'-P energy: -40.321 tors. eta vs tors. theta energy: -58.808 Dist. restrs. and SS energy: 15.072 (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: 1 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -1101.658938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.658938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.618423 (E_RNA) where: Base-Base interactions energy: -802.202 where: short stacking energy: -325.277 Base-Backbone interact. energy: -1.872 local terms energy: -313.544536 where: bonds (distance) C4'-P energy: -54.825 bonds (distance) P-C4' energy: -60.280 flat angles C4'-P-C4' energy: -64.981 flat angles P-C4'-P energy: -44.168 tors. eta vs tors. theta energy: -89.290 Dist. restrs. and SS energy: 15.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -1107.309739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.309739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.010578 (E_RNA) where: Base-Base interactions energy: -801.039 where: short stacking energy: -331.547 Base-Backbone interact. energy: 2.066 local terms energy: -325.037936 where: bonds (distance) C4'-P energy: -56.830 bonds (distance) P-C4' energy: -59.167 flat angles C4'-P-C4' energy: -71.921 flat angles P-C4'-P energy: -43.799 tors. eta vs tors. theta energy: -93.322 Dist. restrs. and SS energy: 16.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -1107.120209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.120209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.410018 (E_RNA) where: Base-Base interactions energy: -802.332 where: short stacking energy: -311.110 Base-Backbone interact. energy: 2.250 local terms energy: -322.328283 where: bonds (distance) C4'-P energy: -56.817 bonds (distance) P-C4' energy: -57.589 flat angles C4'-P-C4' energy: -67.558 flat angles P-C4'-P energy: -48.394 tors. eta vs tors. theta energy: -91.970 Dist. restrs. and SS energy: 15.290 (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: 9 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -1053.822175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.822175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.075070 (E_RNA) where: Base-Base interactions energy: -775.495 where: short stacking energy: -316.110 Base-Backbone interact. energy: 0.283 local terms energy: -294.862917 where: bonds (distance) C4'-P energy: -51.602 bonds (distance) P-C4' energy: -47.017 flat angles C4'-P-C4' energy: -59.789 flat angles P-C4'-P energy: -46.778 tors. eta vs tors. theta energy: -89.676 Dist. restrs. and SS energy: 16.253 (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: 188 Temperature: 1.100000 Total energy: -1042.585134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.585134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.144028 (E_RNA) where: Base-Base interactions energy: -764.706 where: short stacking energy: -312.973 Base-Backbone interact. energy: -0.588 local terms energy: -300.849820 where: bonds (distance) C4'-P energy: -54.089 bonds (distance) P-C4' energy: -64.007 flat angles C4'-P-C4' energy: -61.437 flat angles P-C4'-P energy: -31.400 tors. eta vs tors. theta energy: -89.916 Dist. restrs. and SS energy: 23.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -1006.929317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.929317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.941290 (E_RNA) where: Base-Base interactions energy: -755.040 where: short stacking energy: -306.128 Base-Backbone interact. energy: -0.975 local terms energy: -270.926011 where: bonds (distance) C4'-P energy: -49.881 bonds (distance) P-C4' energy: -44.224 flat angles C4'-P-C4' energy: -56.917 flat angles P-C4'-P energy: -30.903 tors. eta vs tors. theta energy: -89.001 Dist. restrs. and SS energy: 20.012 (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: 5 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -933.166734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.166734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.542527 (E_RNA) where: Base-Base interactions energy: -700.379 where: short stacking energy: -271.772 Base-Backbone interact. energy: 0.610 local terms energy: -249.773649 where: bonds (distance) C4'-P energy: -48.551 bonds (distance) P-C4' energy: -39.996 flat angles C4'-P-C4' energy: -47.749 flat angles P-C4'-P energy: -34.179 tors. eta vs tors. theta energy: -79.298 Dist. restrs. and SS energy: 16.376 (S_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: 188 Temperature: 1.250000 Total energy: -956.021079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.021079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.710019 (E_RNA) where: Base-Base interactions energy: -703.110 where: short stacking energy: -267.536 Base-Backbone interact. energy: 3.221 local terms energy: -276.820985 where: bonds (distance) C4'-P energy: -57.053 bonds (distance) P-C4' energy: -52.451 flat angles C4'-P-C4' energy: -58.619 flat angles P-C4'-P energy: -27.603 tors. eta vs tors. theta energy: -81.095 Dist. restrs. and SS energy: 20.689 (S_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: 188 Temperature: 1.300000 Total energy: -974.549896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.549896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.831467 (E_RNA) where: Base-Base interactions energy: -725.480 where: short stacking energy: -276.106 Base-Backbone interact. energy: -0.319 local terms energy: -272.032593 where: bonds (distance) C4'-P energy: -49.910 bonds (distance) P-C4' energy: -50.641 flat angles C4'-P-C4' energy: -56.137 flat angles P-C4'-P energy: -35.675 tors. eta vs tors. theta energy: -79.670 Dist. restrs. and SS energy: 23.282 (S_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: 188 Temperature: 1.350000 Total energy: -799.770512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.770512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.567706 (E_RNA) where: Base-Base interactions energy: -601.762 where: short stacking energy: -233.427 Base-Backbone interact. energy: 5.614 local terms energy: -215.419652 where: bonds (distance) C4'-P energy: -36.202 bonds (distance) P-C4' energy: -35.447 flat angles C4'-P-C4' energy: -53.279 flat angles P-C4'-P energy: -27.528 tors. eta vs tors. theta energy: -62.964 Dist. restrs. and SS energy: 11.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -1110.490130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.490130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.440886 (E_RNA) where: Base-Base interactions energy: -805.509 where: short stacking energy: -328.109 Base-Backbone interact. energy: 0.822 local terms energy: -322.753695 where: bonds (distance) C4'-P energy: -62.203 bonds (distance) P-C4' energy: -55.193 flat angles C4'-P-C4' energy: -67.048 flat angles P-C4'-P energy: -49.401 tors. eta vs tors. theta energy: -88.909 Dist. restrs. and SS energy: 16.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -1100.233284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.233284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.590178 (E_RNA) where: Base-Base interactions energy: -799.899 where: short stacking energy: -311.326 Base-Backbone interact. energy: -0.368 local terms energy: -314.323583 where: bonds (distance) C4'-P energy: -62.507 bonds (distance) P-C4' energy: -49.281 flat angles C4'-P-C4' energy: -64.130 flat angles P-C4'-P energy: -47.575 tors. eta vs tors. theta energy: -90.831 Dist. restrs. and SS energy: 14.357 (S_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: 189 Temperature: 1.000000 Total energy: -1083.841008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.841008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.430063 (E_RNA) where: Base-Base interactions energy: -779.720 where: short stacking energy: -305.689 Base-Backbone interact. energy: -0.586 local terms energy: -317.123933 where: bonds (distance) C4'-P energy: -55.717 bonds (distance) P-C4' energy: -52.781 flat angles C4'-P-C4' energy: -66.075 flat angles P-C4'-P energy: -45.768 tors. eta vs tors. theta energy: -96.783 Dist. restrs. and SS energy: 13.589 (S_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: 189 Temperature: 1.050000 Total energy: -1061.860696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.860696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.507227 (E_RNA) where: Base-Base interactions energy: -783.631 where: short stacking energy: -315.690 Base-Backbone interact. energy: 2.724 local terms energy: -297.600609 where: bonds (distance) C4'-P energy: -40.350 bonds (distance) P-C4' energy: -55.470 flat angles C4'-P-C4' energy: -60.852 flat angles P-C4'-P energy: -43.765 tors. eta vs tors. theta energy: -97.164 Dist. restrs. and SS energy: 16.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -1039.059179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.059179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.284659 (E_RNA) where: Base-Base interactions energy: -780.657 where: short stacking energy: -310.090 Base-Backbone interact. energy: 1.340 local terms energy: -280.967074 where: bonds (distance) C4'-P energy: -53.279 bonds (distance) P-C4' energy: -49.445 flat angles C4'-P-C4' energy: -55.736 flat angles P-C4'-P energy: -33.721 tors. eta vs tors. theta energy: -88.786 Dist. restrs. and SS energy: 21.225 (S_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: -985.446491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.446491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.677910 (E_RNA) where: Base-Base interactions energy: -726.103 where: short stacking energy: -288.400 Base-Backbone interact. energy: -0.279 local terms energy: -275.295666 where: bonds (distance) C4'-P energy: -46.643 bonds (distance) P-C4' energy: -56.293 flat angles C4'-P-C4' energy: -50.587 flat angles P-C4'-P energy: -35.269 tors. eta vs tors. theta energy: -86.504 Dist. restrs. and SS energy: 16.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -987.875020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.875020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.593173 (E_RNA) where: Base-Base interactions energy: -745.576 where: short stacking energy: -295.891 Base-Backbone interact. energy: -0.849 local terms energy: -263.167976 where: bonds (distance) C4'-P energy: -47.871 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -51.341 flat angles P-C4'-P energy: -40.624 tors. eta vs tors. theta energy: -75.389 Dist. restrs. and SS energy: 21.718 (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: 3 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -963.097794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.097794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.703378 (E_RNA) where: Base-Base interactions energy: -712.350 where: short stacking energy: -288.471 Base-Backbone interact. energy: -0.980 local terms energy: -270.373802 where: bonds (distance) C4'-P energy: -48.518 bonds (distance) P-C4' energy: -53.018 flat angles C4'-P-C4' energy: -51.600 flat angles P-C4'-P energy: -30.308 tors. eta vs tors. theta energy: -86.929 Dist. restrs. and SS energy: 20.606 (S_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: 189 Temperature: 1.300000 Total energy: -948.077943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.077943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.313996 (E_RNA) where: Base-Base interactions energy: -729.647 where: short stacking energy: -290.393 Base-Backbone interact. energy: 0.476 local terms energy: -236.142196 where: bonds (distance) C4'-P energy: -24.930 bonds (distance) P-C4' energy: -40.305 flat angles C4'-P-C4' energy: -51.255 flat angles P-C4'-P energy: -35.890 tors. eta vs tors. theta energy: -83.763 Dist. restrs. and SS energy: 17.236 (S_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: 189 Temperature: 1.350000 Total energy: -792.177081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.177081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.289670 (E_RNA) where: Base-Base interactions energy: -580.605 where: short stacking energy: -230.436 Base-Backbone interact. energy: -0.468 local terms energy: -225.216506 where: bonds (distance) C4'-P energy: -44.152 bonds (distance) P-C4' energy: -36.618 flat angles C4'-P-C4' energy: -51.947 flat angles P-C4'-P energy: -26.588 tors. eta vs tors. theta energy: -65.911 Dist. restrs. and SS energy: 14.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -1104.147635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.147635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.196311 (E_RNA) where: Base-Base interactions energy: -794.775 where: short stacking energy: -310.922 Base-Backbone interact. energy: 1.761 local terms energy: -328.182381 where: bonds (distance) C4'-P energy: -61.076 bonds (distance) P-C4' energy: -55.539 flat angles C4'-P-C4' energy: -70.182 flat angles P-C4'-P energy: -55.764 tors. eta vs tors. theta energy: -85.622 Dist. restrs. and SS energy: 17.049 (S_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: 190 Temperature: 0.950000 Total energy: -1121.861083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.861083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.148248 (E_RNA) where: Base-Base interactions energy: -813.799 where: short stacking energy: -336.983 Base-Backbone interact. energy: -1.338 local terms energy: -323.010804 where: bonds (distance) C4'-P energy: -57.200 bonds (distance) P-C4' energy: -53.695 flat angles C4'-P-C4' energy: -67.443 flat angles P-C4'-P energy: -46.534 tors. eta vs tors. theta energy: -98.139 Dist. restrs. and SS energy: 16.287 (S_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: 190 Temperature: 1.000000 Total energy: -1080.718461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.718461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.367408 (E_RNA) where: Base-Base interactions energy: -783.072 where: short stacking energy: -316.486 Base-Backbone interact. energy: -0.351 local terms energy: -312.944543 where: bonds (distance) C4'-P energy: -56.475 bonds (distance) P-C4' energy: -55.836 flat angles C4'-P-C4' energy: -67.767 flat angles P-C4'-P energy: -48.521 tors. eta vs tors. theta energy: -84.345 Dist. restrs. and SS energy: 15.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -1078.603640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.603640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.558016 (E_RNA) where: Base-Base interactions energy: -790.289 where: short stacking energy: -309.050 Base-Backbone interact. energy: 2.850 local terms energy: -307.119247 where: bonds (distance) C4'-P energy: -48.035 bonds (distance) P-C4' energy: -59.075 flat angles C4'-P-C4' energy: -65.115 flat angles P-C4'-P energy: -43.812 tors. eta vs tors. theta energy: -91.083 Dist. restrs. and SS energy: 15.954 (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: 4 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -1040.479585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.479585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.724646 (E_RNA) where: Base-Base interactions energy: -778.226 where: short stacking energy: -305.757 Base-Backbone interact. energy: -1.960 local terms energy: -282.538808 where: bonds (distance) C4'-P energy: -48.363 bonds (distance) P-C4' energy: -41.101 flat angles C4'-P-C4' energy: -64.412 flat angles P-C4'-P energy: -42.426 tors. eta vs tors. theta energy: -86.237 Dist. restrs. and SS energy: 22.245 (S_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: -982.014075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.014075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.339619 (E_RNA) where: Base-Base interactions energy: -725.611 where: short stacking energy: -302.102 Base-Backbone interact. energy: 4.874 local terms energy: -276.602832 where: bonds (distance) C4'-P energy: -52.743 bonds (distance) P-C4' energy: -55.156 flat angles C4'-P-C4' energy: -55.202 flat angles P-C4'-P energy: -38.545 tors. eta vs tors. theta energy: -74.957 Dist. restrs. and SS energy: 15.326 (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: 10 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -1013.782760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.782760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.776392 (E_RNA) where: Base-Base interactions energy: -749.755 where: short stacking energy: -307.984 Base-Backbone interact. energy: 1.907 local terms energy: -286.929002 where: bonds (distance) C4'-P energy: -48.243 bonds (distance) P-C4' energy: -51.118 flat angles C4'-P-C4' energy: -57.240 flat angles P-C4'-P energy: -43.098 tors. eta vs tors. theta energy: -87.230 Dist. restrs. and SS energy: 20.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -927.455161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.455161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.114546 (E_RNA) where: Base-Base interactions energy: -685.491 where: short stacking energy: -271.724 Base-Backbone interact. energy: -0.900 local terms energy: -259.723827 where: bonds (distance) C4'-P energy: -50.930 bonds (distance) P-C4' energy: -40.301 flat angles C4'-P-C4' energy: -57.346 flat angles P-C4'-P energy: -29.751 tors. eta vs tors. theta energy: -81.396 Dist. restrs. and SS energy: 18.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -905.853588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.853588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.534440 (E_RNA) where: Base-Base interactions energy: -664.110 where: short stacking energy: -252.078 Base-Backbone interact. energy: 5.723 local terms energy: -266.147491 where: bonds (distance) C4'-P energy: -44.724 bonds (distance) P-C4' energy: -50.411 flat angles C4'-P-C4' energy: -62.988 flat angles P-C4'-P energy: -34.080 tors. eta vs tors. theta energy: -73.944 Dist. restrs. and SS energy: 18.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -816.592488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.592488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.119219 (E_RNA) where: Base-Base interactions energy: -587.683 where: short stacking energy: -238.820 Base-Backbone interact. energy: -0.961 local terms energy: -239.475613 where: bonds (distance) C4'-P energy: -44.794 bonds (distance) P-C4' energy: -37.572 flat angles C4'-P-C4' energy: -49.889 flat angles P-C4'-P energy: -38.251 tors. eta vs tors. theta energy: -68.970 Dist. restrs. and SS energy: 11.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -1128.135505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.135505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.863539 (E_RNA) where: Base-Base interactions energy: -825.501 where: short stacking energy: -338.450 Base-Backbone interact. energy: -0.868 local terms energy: -317.494693 where: bonds (distance) C4'-P energy: -55.419 bonds (distance) P-C4' energy: -57.403 flat angles C4'-P-C4' energy: -68.735 flat angles P-C4'-P energy: -41.330 tors. eta vs tors. theta energy: -94.608 Dist. restrs. and SS energy: 15.728 (S_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: 191 Temperature: 0.950000 Total energy: -1098.853765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.853765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.657040 (E_RNA) where: Base-Base interactions energy: -818.582 where: short stacking energy: -330.326 Base-Backbone interact. energy: 6.061 local terms energy: -304.136285 where: bonds (distance) C4'-P energy: -42.649 bonds (distance) P-C4' energy: -51.133 flat angles C4'-P-C4' energy: -68.573 flat angles P-C4'-P energy: -47.920 tors. eta vs tors. theta energy: -93.861 Dist. restrs. and SS energy: 17.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -1082.461369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.461369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.869885 (E_RNA) where: Base-Base interactions energy: -800.835 where: short stacking energy: -323.719 Base-Backbone interact. energy: 0.316 local terms energy: -296.350816 where: bonds (distance) C4'-P energy: -48.988 bonds (distance) P-C4' energy: -49.234 flat angles C4'-P-C4' energy: -63.662 flat angles P-C4'-P energy: -42.719 tors. eta vs tors. theta energy: -91.748 Dist. restrs. and SS energy: 14.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -1043.552960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.552960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.863918 (E_RNA) where: Base-Base interactions energy: -767.977 where: short stacking energy: -301.666 Base-Backbone interact. energy: 5.464 local terms energy: -299.351145 where: bonds (distance) C4'-P energy: -57.260 bonds (distance) P-C4' energy: -54.625 flat angles C4'-P-C4' energy: -59.523 flat angles P-C4'-P energy: -48.774 tors. eta vs tors. theta energy: -79.169 Dist. restrs. and SS energy: 18.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -1040.027211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.027211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.540250 (E_RNA) where: Base-Base interactions energy: -771.767 where: short stacking energy: -305.803 Base-Backbone interact. energy: 1.992 local terms energy: -289.765803 where: bonds (distance) C4'-P energy: -46.799 bonds (distance) P-C4' energy: -54.212 flat angles C4'-P-C4' energy: -61.862 flat angles P-C4'-P energy: -36.595 tors. eta vs tors. theta energy: -90.299 Dist. restrs. and SS energy: 19.513 (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: 10 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -1027.756061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.756061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.468403 (E_RNA) where: Base-Base interactions energy: -762.291 where: short stacking energy: -305.063 Base-Backbone interact. energy: 4.210 local terms energy: -288.387554 where: bonds (distance) C4'-P energy: -47.555 bonds (distance) P-C4' energy: -42.486 flat angles C4'-P-C4' energy: -66.274 flat angles P-C4'-P energy: -38.631 tors. eta vs tors. theta energy: -93.441 Dist. restrs. and SS energy: 18.712 (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: 5 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -938.432555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.432555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.647350 (E_RNA) where: Base-Base interactions energy: -698.960 where: short stacking energy: -283.764 Base-Backbone interact. energy: 1.483 local terms energy: -262.171086 where: bonds (distance) C4'-P energy: -46.512 bonds (distance) P-C4' energy: -48.660 flat angles C4'-P-C4' energy: -49.384 flat angles P-C4'-P energy: -37.280 tors. eta vs tors. theta energy: -80.335 Dist. restrs. and SS energy: 21.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -958.354238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.354238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.080209 (E_RNA) where: Base-Base interactions energy: -702.443 where: short stacking energy: -270.133 Base-Backbone interact. energy: -0.111 local terms energy: -274.526824 where: bonds (distance) C4'-P energy: -44.926 bonds (distance) P-C4' energy: -52.411 flat angles C4'-P-C4' energy: -58.897 flat angles P-C4'-P energy: -42.176 tors. eta vs tors. theta energy: -76.117 Dist. restrs. and SS energy: 18.726 (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: 3 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -900.551077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.551077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.152235 (E_RNA) where: Base-Base interactions energy: -659.351 where: short stacking energy: -251.482 Base-Backbone interact. energy: 1.277 local terms energy: -262.078082 where: bonds (distance) C4'-P energy: -50.496 bonds (distance) P-C4' energy: -49.010 flat angles C4'-P-C4' energy: -58.822 flat angles P-C4'-P energy: -39.826 tors. eta vs tors. theta energy: -63.924 Dist. restrs. and SS energy: 19.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -793.576284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.576284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.621724 (E_RNA) where: Base-Base interactions energy: -566.634 where: short stacking energy: -241.650 Base-Backbone interact. energy: 1.483 local terms energy: -239.470822 where: bonds (distance) C4'-P energy: -32.725 bonds (distance) P-C4' energy: -47.470 flat angles C4'-P-C4' energy: -53.389 flat angles P-C4'-P energy: -35.494 tors. eta vs tors. theta energy: -70.392 Dist. restrs. and SS energy: 11.045 (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: 1 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -1103.099712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.099712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.418189 (E_RNA) where: Base-Base interactions energy: -809.114 where: short stacking energy: -323.171 Base-Backbone interact. energy: 1.661 local terms energy: -310.965643 where: bonds (distance) C4'-P energy: -60.133 bonds (distance) P-C4' energy: -54.113 flat angles C4'-P-C4' energy: -72.016 flat angles P-C4'-P energy: -41.152 tors. eta vs tors. theta energy: -83.550 Dist. restrs. and SS energy: 15.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -1108.054762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.054762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.347302 (E_RNA) where: Base-Base interactions energy: -814.188 where: short stacking energy: -327.680 Base-Backbone interact. energy: -1.199 local terms energy: -310.959558 where: bonds (distance) C4'-P energy: -60.393 bonds (distance) P-C4' energy: -55.561 flat angles C4'-P-C4' energy: -63.798 flat angles P-C4'-P energy: -34.825 tors. eta vs tors. theta energy: -96.383 Dist. restrs. and SS energy: 18.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -1095.879366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.879366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.753378 (E_RNA) where: Base-Base interactions energy: -805.691 where: short stacking energy: -329.242 Base-Backbone interact. energy: -1.174 local terms energy: -304.888809 where: bonds (distance) C4'-P energy: -48.849 bonds (distance) P-C4' energy: -60.968 flat angles C4'-P-C4' energy: -60.617 flat angles P-C4'-P energy: -44.481 tors. eta vs tors. theta energy: -89.974 Dist. restrs. and SS energy: 15.874 (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: 9 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -1056.763339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.763339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.960635 (E_RNA) where: Base-Base interactions energy: -779.658 where: short stacking energy: -322.076 Base-Backbone interact. energy: 6.131 local terms energy: -299.434095 where: bonds (distance) C4'-P energy: -52.883 bonds (distance) P-C4' energy: -52.591 flat angles C4'-P-C4' energy: -61.496 flat angles P-C4'-P energy: -42.196 tors. eta vs tors. theta energy: -90.268 Dist. restrs. and SS energy: 16.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -1038.391713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.391713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.670491 (E_RNA) where: Base-Base interactions energy: -781.978 where: short stacking energy: -307.414 Base-Backbone interact. energy: 6.834 local terms energy: -285.526344 where: bonds (distance) C4'-P energy: -46.487 bonds (distance) P-C4' energy: -47.336 flat angles C4'-P-C4' energy: -59.518 flat angles P-C4'-P energy: -42.329 tors. eta vs tors. theta energy: -89.857 Dist. restrs. and SS energy: 22.279 (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: 10 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -1006.543631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.543631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.111455 (E_RNA) where: Base-Base interactions energy: -731.165 where: short stacking energy: -304.583 Base-Backbone interact. energy: -1.222 local terms energy: -293.723740 where: bonds (distance) C4'-P energy: -52.425 bonds (distance) P-C4' energy: -57.446 flat angles C4'-P-C4' energy: -58.117 flat angles P-C4'-P energy: -38.259 tors. eta vs tors. theta energy: -87.477 Dist. restrs. and SS energy: 19.568 (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: 2 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -960.740303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.740303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.993542 (E_RNA) where: Base-Base interactions energy: -715.726 where: short stacking energy: -294.837 Base-Backbone interact. energy: 2.203 local terms energy: -267.470422 where: bonds (distance) C4'-P energy: -41.776 bonds (distance) P-C4' energy: -43.122 flat angles C4'-P-C4' energy: -65.658 flat angles P-C4'-P energy: -38.914 tors. eta vs tors. theta energy: -78.001 Dist. restrs. and SS energy: 20.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -963.029917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.029917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.577904 (E_RNA) where: Base-Base interactions energy: -700.436 where: short stacking energy: -278.670 Base-Backbone interact. energy: 6.687 local terms energy: -284.828879 where: bonds (distance) C4'-P energy: -50.491 bonds (distance) P-C4' energy: -57.263 flat angles C4'-P-C4' energy: -61.192 flat angles P-C4'-P energy: -41.161 tors. eta vs tors. theta energy: -74.722 Dist. restrs. and SS energy: 15.548 (S_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: 192 Temperature: 1.300000 Total energy: -868.162708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.162708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.606982 (E_RNA) where: Base-Base interactions energy: -633.403 where: short stacking energy: -250.987 Base-Backbone interact. energy: -2.385 local terms energy: -255.818800 where: bonds (distance) C4'-P energy: -35.811 bonds (distance) P-C4' energy: -50.967 flat angles C4'-P-C4' energy: -59.429 flat angles P-C4'-P energy: -30.334 tors. eta vs tors. theta energy: -79.278 Dist. restrs. and SS energy: 23.444 (S_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: 192 Temperature: 1.350000 Total energy: -786.773034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.773034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.498598 (E_RNA) where: Base-Base interactions energy: -572.822 where: short stacking energy: -218.671 Base-Backbone interact. energy: -0.297 local terms energy: -226.379692 where: bonds (distance) C4'-P energy: -47.172 bonds (distance) P-C4' energy: -31.831 flat angles C4'-P-C4' energy: -48.453 flat angles P-C4'-P energy: -38.572 tors. eta vs tors. theta energy: -60.351 Dist. restrs. and SS energy: 12.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -1112.287476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.287476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.270850 (E_RNA) where: Base-Base interactions energy: -817.253 where: short stacking energy: -332.315 Base-Backbone interact. energy: -1.162 local terms energy: -307.855620 where: bonds (distance) C4'-P energy: -48.730 bonds (distance) P-C4' energy: -53.982 flat angles C4'-P-C4' energy: -69.403 flat angles P-C4'-P energy: -45.865 tors. eta vs tors. theta energy: -89.875 Dist. restrs. and SS energy: 13.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -1111.024114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.024114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.266794 (E_RNA) where: Base-Base interactions energy: -798.754 where: short stacking energy: -336.163 Base-Backbone interact. energy: 2.222 local terms energy: -330.734996 where: bonds (distance) C4'-P energy: -59.574 bonds (distance) P-C4' energy: -63.436 flat angles C4'-P-C4' energy: -63.823 flat angles P-C4'-P energy: -49.599 tors. eta vs tors. theta energy: -94.303 Dist. restrs. and SS energy: 16.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -1090.014054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.014054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.358321 (E_RNA) where: Base-Base interactions energy: -793.776 where: short stacking energy: -312.894 Base-Backbone interact. energy: 5.784 local terms energy: -318.367002 where: bonds (distance) C4'-P energy: -59.930 bonds (distance) P-C4' energy: -55.670 flat angles C4'-P-C4' energy: -65.746 flat angles P-C4'-P energy: -44.372 tors. eta vs tors. theta energy: -92.649 Dist. restrs. and SS energy: 16.344 (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: 9 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -1072.574905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.574905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.342018 (E_RNA) where: Base-Base interactions energy: -799.079 where: short stacking energy: -326.774 Base-Backbone interact. energy: 4.033 local terms energy: -293.295549 where: bonds (distance) C4'-P energy: -43.087 bonds (distance) P-C4' energy: -48.206 flat angles C4'-P-C4' energy: -66.017 flat angles P-C4'-P energy: -41.610 tors. eta vs tors. theta energy: -94.376 Dist. restrs. and SS energy: 15.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -1045.219990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.219990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.967620 (E_RNA) where: Base-Base interactions energy: -779.302 where: short stacking energy: -316.795 Base-Backbone interact. energy: 6.570 local terms energy: -296.235654 where: bonds (distance) C4'-P energy: -47.442 bonds (distance) P-C4' energy: -54.569 flat angles C4'-P-C4' energy: -64.658 flat angles P-C4'-P energy: -35.201 tors. eta vs tors. theta energy: -94.366 Dist. restrs. and SS energy: 23.748 (S_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: 193 Temperature: 1.150000 Total energy: -1031.929745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.929745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.280202 (E_RNA) where: Base-Base interactions energy: -764.082 where: short stacking energy: -303.902 Base-Backbone interact. energy: 3.515 local terms energy: -293.713348 where: bonds (distance) C4'-P energy: -44.374 bonds (distance) P-C4' energy: -49.210 flat angles C4'-P-C4' energy: -63.103 flat angles P-C4'-P energy: -50.347 tors. eta vs tors. theta energy: -86.679 Dist. restrs. and SS energy: 22.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -982.920834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.920834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.957591 (E_RNA) where: Base-Base interactions energy: -718.423 where: short stacking energy: -279.858 Base-Backbone interact. energy: -2.241 local terms energy: -282.293680 where: bonds (distance) C4'-P energy: -38.976 bonds (distance) P-C4' energy: -54.490 flat angles C4'-P-C4' energy: -60.254 flat angles P-C4'-P energy: -45.090 tors. eta vs tors. theta energy: -83.483 Dist. restrs. and SS energy: 20.037 (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: 193 Temperature: 1.250000 Total energy: -960.359918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.359918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.814685 (E_RNA) where: Base-Base interactions energy: -719.468 where: short stacking energy: -293.269 Base-Backbone interact. energy: -0.457 local terms energy: -253.889206 where: bonds (distance) C4'-P energy: -30.006 bonds (distance) P-C4' energy: -36.752 flat angles C4'-P-C4' energy: -62.555 flat angles P-C4'-P energy: -38.366 tors. eta vs tors. theta energy: -86.210 Dist. restrs. and SS energy: 13.455 (S_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: 193 Temperature: 1.300000 Total energy: -952.853014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.853014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.470581 (E_RNA) where: Base-Base interactions energy: -693.563 where: short stacking energy: -266.130 Base-Backbone interact. energy: -0.786 local terms energy: -278.122394 where: bonds (distance) C4'-P energy: -56.526 bonds (distance) P-C4' energy: -44.639 flat angles C4'-P-C4' energy: -61.169 flat angles P-C4'-P energy: -38.030 tors. eta vs tors. theta energy: -77.759 Dist. restrs. and SS energy: 19.618 (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: 6 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -775.071284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.071284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.217793 (E_RNA) where: Base-Base interactions energy: -567.927 where: short stacking energy: -209.200 Base-Backbone interact. energy: 8.238 local terms energy: -231.528826 where: bonds (distance) C4'-P energy: -41.856 bonds (distance) P-C4' energy: -50.697 flat angles C4'-P-C4' energy: -50.218 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -63.899 Dist. restrs. and SS energy: 16.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -1111.034053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.034053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.791369 (E_RNA) where: Base-Base interactions energy: -809.225 where: short stacking energy: -334.726 Base-Backbone interact. energy: -0.048 local terms energy: -317.518278 where: bonds (distance) C4'-P energy: -56.195 bonds (distance) P-C4' energy: -58.370 flat angles C4'-P-C4' energy: -66.044 flat angles P-C4'-P energy: -44.446 tors. eta vs tors. theta energy: -92.464 Dist. restrs. and SS energy: 15.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -1087.304112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.304112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.204424 (E_RNA) where: Base-Base interactions energy: -798.020 where: short stacking energy: -324.716 Base-Backbone interact. energy: -1.800 local terms energy: -303.384523 where: bonds (distance) C4'-P energy: -51.087 bonds (distance) P-C4' energy: -59.053 flat angles C4'-P-C4' energy: -63.720 flat angles P-C4'-P energy: -40.524 tors. eta vs tors. theta energy: -89.000 Dist. restrs. and SS energy: 15.900 (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: 194 Temperature: 1.000000 Total energy: -1085.731852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.731852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.609745 (E_RNA) where: Base-Base interactions energy: -786.264 where: short stacking energy: -313.163 Base-Backbone interact. energy: 0.387 local terms energy: -315.731987 where: bonds (distance) C4'-P energy: -52.589 bonds (distance) P-C4' energy: -61.467 flat angles C4'-P-C4' energy: -61.962 flat angles P-C4'-P energy: -50.254 tors. eta vs tors. theta energy: -89.460 Dist. restrs. and SS energy: 15.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -1038.653014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.653014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.835679 (E_RNA) where: Base-Base interactions energy: -773.041 where: short stacking energy: -305.080 Base-Backbone interact. energy: 4.296 local terms energy: -285.090487 where: bonds (distance) C4'-P energy: -53.527 bonds (distance) P-C4' energy: -55.543 flat angles C4'-P-C4' energy: -58.099 flat angles P-C4'-P energy: -29.262 tors. eta vs tors. theta energy: -88.659 Dist. restrs. and SS energy: 15.183 (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: 194 Temperature: 1.100000 Total energy: -1044.475225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.475225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.201005 (E_RNA) where: Base-Base interactions energy: -777.975 where: short stacking energy: -303.693 Base-Backbone interact. energy: 5.756 local terms energy: -294.982351 where: bonds (distance) C4'-P energy: -48.703 bonds (distance) P-C4' energy: -47.930 flat angles C4'-P-C4' energy: -65.600 flat angles P-C4'-P energy: -39.770 tors. eta vs tors. theta energy: -92.980 Dist. restrs. and SS energy: 22.726 (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: 10 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -1028.129175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.129175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.664000 (E_RNA) where: Base-Base interactions energy: -745.575 where: short stacking energy: -295.969 Base-Backbone interact. energy: 0.458 local terms energy: -305.546980 where: bonds (distance) C4'-P energy: -53.429 bonds (distance) P-C4' energy: -57.409 flat angles C4'-P-C4' energy: -62.182 flat angles P-C4'-P energy: -41.849 tors. eta vs tors. theta energy: -90.678 Dist. restrs. and SS energy: 22.535 (S_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: 194 Temperature: 1.200000 Total energy: -960.589217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.589217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.105391 (E_RNA) where: Base-Base interactions energy: -697.246 where: short stacking energy: -281.523 Base-Backbone interact. energy: 0.084 local terms energy: -278.943610 where: bonds (distance) C4'-P energy: -50.277 bonds (distance) P-C4' energy: -49.133 flat angles C4'-P-C4' energy: -60.575 flat angles P-C4'-P energy: -36.802 tors. eta vs tors. theta energy: -82.157 Dist. restrs. and SS energy: 15.516 (S_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: 194 Temperature: 1.250000 Total energy: -972.853729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.853729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.039420 (E_RNA) where: Base-Base interactions energy: -709.087 where: short stacking energy: -275.357 Base-Backbone interact. energy: 3.576 local terms energy: -285.528463 where: bonds (distance) C4'-P energy: -58.784 bonds (distance) P-C4' energy: -53.415 flat angles C4'-P-C4' energy: -56.118 flat angles P-C4'-P energy: -36.720 tors. eta vs tors. theta energy: -80.491 Dist. restrs. and SS energy: 18.186 (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: 3 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -953.516856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.516856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.210216 (E_RNA) where: Base-Base interactions energy: -698.960 where: short stacking energy: -273.303 Base-Backbone interact. energy: 0.304 local terms energy: -274.554491 where: bonds (distance) C4'-P energy: -52.922 bonds (distance) P-C4' energy: -49.454 flat angles C4'-P-C4' energy: -61.099 flat angles P-C4'-P energy: -31.709 tors. eta vs tors. theta energy: -79.371 Dist. restrs. and SS energy: 19.693 (S_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: 194 Temperature: 1.350000 Total energy: -802.399992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.399992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.128549 (E_RNA) where: Base-Base interactions energy: -589.117 where: short stacking energy: -225.625 Base-Backbone interact. energy: -1.195 local terms energy: -226.816981 where: bonds (distance) C4'-P energy: -38.007 bonds (distance) P-C4' energy: -33.844 flat angles C4'-P-C4' energy: -48.198 flat angles P-C4'-P energy: -40.135 tors. eta vs tors. theta energy: -66.633 Dist. restrs. and SS energy: 14.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -1123.787672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.787672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.315656 (E_RNA) where: Base-Base interactions energy: -815.265 where: short stacking energy: -337.914 Base-Backbone interact. energy: -0.289 local terms energy: -322.762636 where: bonds (distance) C4'-P energy: -46.385 bonds (distance) P-C4' energy: -59.481 flat angles C4'-P-C4' energy: -71.589 flat angles P-C4'-P energy: -47.628 tors. eta vs tors. theta energy: -97.679 Dist. restrs. and SS energy: 14.528 (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: 8 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -1099.129593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.129593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.491554 (E_RNA) where: Base-Base interactions energy: -783.304 where: short stacking energy: -321.940 Base-Backbone interact. energy: -1.065 local terms energy: -329.122123 where: bonds (distance) C4'-P energy: -56.091 bonds (distance) P-C4' energy: -60.463 flat angles C4'-P-C4' energy: -72.061 flat angles P-C4'-P energy: -49.468 tors. eta vs tors. theta energy: -91.039 Dist. restrs. and SS energy: 14.362 (S_DIST_RNA) chem. 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: -1075.374128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.374128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.412331 (E_RNA) where: Base-Base interactions energy: -801.442 where: short stacking energy: -317.836 Base-Backbone interact. energy: -0.343 local terms energy: -290.627423 where: bonds (distance) C4'-P energy: -49.578 bonds (distance) P-C4' energy: -54.258 flat angles C4'-P-C4' energy: -65.791 flat angles P-C4'-P energy: -29.044 tors. eta vs tors. theta energy: -91.957 Dist. restrs. and SS energy: 17.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -1033.200656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.200656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.282116 (E_RNA) where: Base-Base interactions energy: -751.378 where: short stacking energy: -299.347 Base-Backbone interact. energy: -1.356 local terms energy: -299.548290 where: bonds (distance) C4'-P energy: -47.611 bonds (distance) P-C4' energy: -58.081 flat angles C4'-P-C4' energy: -70.164 flat angles P-C4'-P energy: -37.793 tors. eta vs tors. theta energy: -85.900 Dist. restrs. and SS energy: 19.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -1048.986898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.986898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.469452 (E_RNA) where: Base-Base interactions energy: -786.847 where: short stacking energy: -316.724 Base-Backbone interact. energy: -0.980 local terms energy: -286.642661 where: bonds (distance) C4'-P energy: -48.148 bonds (distance) P-C4' energy: -39.946 flat angles C4'-P-C4' energy: -66.673 flat angles P-C4'-P energy: -43.495 tors. eta vs tors. theta energy: -88.380 Dist. restrs. and SS energy: 25.483 (S_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: 195 Temperature: 1.150000 Total energy: -1021.724277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.724277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.318429 (E_RNA) where: Base-Base interactions energy: -775.542 where: short stacking energy: -292.119 Base-Backbone interact. energy: 0.367 local terms energy: -270.143439 where: bonds (distance) C4'-P energy: -45.993 bonds (distance) P-C4' energy: -48.629 flat angles C4'-P-C4' energy: -61.181 flat angles P-C4'-P energy: -29.955 tors. eta vs tors. theta energy: -84.386 Dist. restrs. and SS energy: 23.594 (S_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: 195 Temperature: 1.200000 Total energy: -948.126463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.126463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.257793 (E_RNA) where: Base-Base interactions energy: -691.016 where: short stacking energy: -281.382 Base-Backbone interact. energy: -0.119 local terms energy: -272.122697 where: bonds (distance) C4'-P energy: -45.175 bonds (distance) P-C4' energy: -54.004 flat angles C4'-P-C4' energy: -52.346 flat angles P-C4'-P energy: -34.540 tors. eta vs tors. theta energy: -86.058 Dist. restrs. and SS energy: 15.131 (S_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: 195 Temperature: 1.250000 Total energy: -957.000617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.000617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.162129 (E_RNA) where: Base-Base interactions energy: -713.224 where: short stacking energy: -275.119 Base-Backbone interact. energy: 4.536 local terms energy: -267.474243 where: bonds (distance) C4'-P energy: -47.624 bonds (distance) P-C4' energy: -45.335 flat angles C4'-P-C4' energy: -54.254 flat angles P-C4'-P energy: -32.499 tors. eta vs tors. theta energy: -87.762 Dist. restrs. and SS energy: 19.162 (S_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: 195 Temperature: 1.300000 Total energy: -936.255185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.255185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.961002 (E_RNA) where: Base-Base interactions energy: -713.275 where: short stacking energy: -283.585 Base-Backbone interact. energy: 2.520 local terms energy: -245.206723 where: bonds (distance) C4'-P energy: -28.374 bonds (distance) P-C4' energy: -48.408 flat angles C4'-P-C4' energy: -50.070 flat angles P-C4'-P energy: -36.722 tors. eta vs tors. theta energy: -81.632 Dist. restrs. and SS energy: 19.706 (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: 195 Temperature: 1.350000 Total energy: -859.075776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.075776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.476080 (E_RNA) where: Base-Base interactions energy: -644.761 where: short stacking energy: -242.296 Base-Backbone interact. energy: 4.293 local terms energy: -234.008775 where: bonds (distance) C4'-P energy: -40.928 bonds (distance) P-C4' energy: -39.140 flat angles C4'-P-C4' energy: -54.767 flat angles P-C4'-P energy: -31.531 tors. eta vs tors. theta energy: -67.643 Dist. restrs. and SS energy: 15.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -1117.587812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.587812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.841376 (E_RNA) where: Base-Base interactions energy: -807.673 where: short stacking energy: -329.388 Base-Backbone interact. energy: -1.088 local terms energy: -325.079827 where: bonds (distance) C4'-P energy: -61.564 bonds (distance) P-C4' energy: -55.966 flat angles C4'-P-C4' energy: -61.867 flat angles P-C4'-P energy: -48.274 tors. eta vs tors. theta energy: -97.409 Dist. restrs. and SS energy: 16.254 (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: 7 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -1094.862454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.862454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.770338 (E_RNA) where: Base-Base interactions energy: -802.149 where: short stacking energy: -324.677 Base-Backbone interact. energy: 5.614 local terms energy: -315.235881 where: bonds (distance) C4'-P energy: -49.731 bonds (distance) P-C4' energy: -59.872 flat angles C4'-P-C4' energy: -70.541 flat angles P-C4'-P energy: -46.702 tors. eta vs tors. theta energy: -88.389 Dist. restrs. and SS energy: 16.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -1079.287268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.287268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.851113 (E_RNA) where: Base-Base interactions energy: -780.154 where: short stacking energy: -308.123 Base-Backbone interact. energy: -1.324 local terms energy: -316.373296 where: bonds (distance) C4'-P energy: -55.405 bonds (distance) P-C4' energy: -52.582 flat angles C4'-P-C4' energy: -66.196 flat angles P-C4'-P energy: -50.002 tors. eta vs tors. theta energy: -92.189 Dist. restrs. and SS energy: 18.564 (S_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: 196 Temperature: 1.050000 Total energy: -1046.811142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.811142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.060548 (E_RNA) where: Base-Base interactions energy: -773.428 where: short stacking energy: -321.212 Base-Backbone interact. energy: 5.497 local terms energy: -295.129598 where: bonds (distance) C4'-P energy: -47.915 bonds (distance) P-C4' energy: -52.124 flat angles C4'-P-C4' energy: -62.388 flat angles P-C4'-P energy: -47.650 tors. eta vs tors. theta energy: -85.052 Dist. restrs. and SS energy: 16.249 (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: 4 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -1049.605436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.605436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.898859 (E_RNA) where: Base-Base interactions energy: -774.991 where: short stacking energy: -308.378 Base-Backbone interact. energy: 5.205 local terms energy: -302.112209 where: bonds (distance) C4'-P energy: -55.961 bonds (distance) P-C4' energy: -50.835 flat angles C4'-P-C4' energy: -63.575 flat angles P-C4'-P energy: -36.339 tors. eta vs tors. theta energy: -95.403 Dist. restrs. and SS energy: 22.293 (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: 10 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -1024.580401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.580401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.209109 (E_RNA) where: Base-Base interactions energy: -755.216 where: short stacking energy: -300.005 Base-Backbone interact. energy: 1.444 local terms energy: -289.436634 where: bonds (distance) C4'-P energy: -52.193 bonds (distance) P-C4' energy: -49.661 flat angles C4'-P-C4' energy: -60.501 flat angles P-C4'-P energy: -39.010 tors. eta vs tors. theta energy: -88.072 Dist. restrs. and SS energy: 18.629 (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: 5 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -960.442131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.442131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.683409 (E_RNA) where: Base-Base interactions energy: -693.764 where: short stacking energy: -280.345 Base-Backbone interact. energy: -1.769 local terms energy: -283.150667 where: bonds (distance) C4'-P energy: -60.616 bonds (distance) P-C4' energy: -53.159 flat angles C4'-P-C4' energy: -60.020 flat angles P-C4'-P energy: -32.724 tors. eta vs tors. theta energy: -76.632 Dist. restrs. and SS energy: 18.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -992.417813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.417813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.689013 (E_RNA) where: Base-Base interactions energy: -760.134 where: short stacking energy: -295.725 Base-Backbone interact. energy: 4.857 local terms energy: -259.411952 where: bonds (distance) C4'-P energy: -39.998 bonds (distance) P-C4' energy: -42.160 flat angles C4'-P-C4' energy: -51.025 flat angles P-C4'-P energy: -46.192 tors. eta vs tors. theta energy: -80.038 Dist. restrs. and SS energy: 22.271 (S_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: 196 Temperature: 1.300000 Total energy: -947.716804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.716804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.801582 (E_RNA) where: Base-Base interactions energy: -699.557 where: short stacking energy: -267.502 Base-Backbone interact. energy: 2.211 local terms energy: -269.455638 where: bonds (distance) C4'-P energy: -49.769 bonds (distance) P-C4' energy: -48.560 flat angles C4'-P-C4' energy: -51.917 flat angles P-C4'-P energy: -43.498 tors. eta vs tors. theta energy: -75.712 Dist. restrs. and SS energy: 19.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -864.615386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.615386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.898271 (E_RNA) where: Base-Base interactions energy: -645.266 where: short stacking energy: -266.857 Base-Backbone interact. energy: 0.007 local terms energy: -239.639692 where: bonds (distance) C4'-P energy: -45.211 bonds (distance) P-C4' energy: -38.085 flat angles C4'-P-C4' energy: -53.966 flat angles P-C4'-P energy: -28.049 tors. eta vs tors. theta energy: -74.329 Dist. restrs. and SS energy: 20.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -1110.811656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.811656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.735778 (E_RNA) where: Base-Base interactions energy: -805.507 where: short stacking energy: -334.714 Base-Backbone interact. energy: 1.884 local terms energy: -321.112805 where: bonds (distance) C4'-P energy: -48.358 bonds (distance) P-C4' energy: -64.526 flat angles C4'-P-C4' energy: -69.131 flat angles P-C4'-P energy: -48.588 tors. eta vs tors. theta energy: -90.509 Dist. restrs. and SS energy: 13.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -1092.794453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.794453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.130193 (E_RNA) where: Base-Base interactions energy: -790.821 where: short stacking energy: -318.912 Base-Backbone interact. energy: -0.719 local terms energy: -315.590438 where: bonds (distance) C4'-P energy: -62.449 bonds (distance) P-C4' energy: -55.264 flat angles C4'-P-C4' energy: -69.079 flat angles P-C4'-P energy: -37.356 tors. eta vs tors. theta energy: -91.444 Dist. restrs. and SS energy: 14.336 (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: 7 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -1084.241050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.241050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.006300 (E_RNA) where: Base-Base interactions energy: -798.112 where: short stacking energy: -325.763 Base-Backbone interact. energy: 5.902 local terms energy: -308.796414 where: bonds (distance) C4'-P energy: -54.558 bonds (distance) P-C4' energy: -54.114 flat angles C4'-P-C4' energy: -65.109 flat angles P-C4'-P energy: -38.975 tors. eta vs tors. theta energy: -96.040 Dist. restrs. and SS energy: 16.765 (S_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: 197 Temperature: 1.050000 Total energy: -1046.919989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.919989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.907479 (E_RNA) where: Base-Base interactions energy: -777.061 where: short stacking energy: -312.215 Base-Backbone interact. energy: 5.313 local terms energy: -291.159176 where: bonds (distance) C4'-P energy: -55.367 bonds (distance) P-C4' energy: -46.079 flat angles C4'-P-C4' energy: -65.108 flat angles P-C4'-P energy: -37.907 tors. eta vs tors. theta energy: -86.698 Dist. restrs. and SS energy: 15.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -1045.465959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.465959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.053050 (E_RNA) where: Base-Base interactions energy: -758.336 where: short stacking energy: -295.227 Base-Backbone interact. energy: -1.073 local terms energy: -307.644135 where: bonds (distance) C4'-P energy: -61.262 bonds (distance) P-C4' energy: -56.464 flat angles C4'-P-C4' energy: -62.277 flat angles P-C4'-P energy: -36.766 tors. eta vs tors. theta energy: -90.875 Dist. restrs. and SS energy: 21.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -1013.611819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.611819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.431094 (E_RNA) where: Base-Base interactions energy: -751.518 where: short stacking energy: -287.245 Base-Backbone interact. energy: -1.954 local terms energy: -279.958900 where: bonds (distance) C4'-P energy: -48.078 bonds (distance) P-C4' energy: -54.697 flat angles C4'-P-C4' energy: -58.521 flat angles P-C4'-P energy: -33.220 tors. eta vs tors. theta energy: -85.443 Dist. restrs. and SS energy: 19.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -964.508229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.508229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.977185 (E_RNA) where: Base-Base interactions energy: -716.143 where: short stacking energy: -290.074 Base-Backbone interact. energy: -0.029 local terms energy: -262.804795 where: bonds (distance) C4'-P energy: -42.078 bonds (distance) P-C4' energy: -49.023 flat angles C4'-P-C4' energy: -54.501 flat angles P-C4'-P energy: -36.035 tors. eta vs tors. theta energy: -81.169 Dist. restrs. and SS energy: 14.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -952.082226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.082226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.269875 (E_RNA) where: Base-Base interactions energy: -710.685 where: short stacking energy: -289.921 Base-Backbone interact. energy: 4.583 local terms energy: -266.167806 where: bonds (distance) C4'-P energy: -49.914 bonds (distance) P-C4' energy: -45.739 flat angles C4'-P-C4' energy: -48.865 flat angles P-C4'-P energy: -37.299 tors. eta vs tors. theta energy: -84.351 Dist. restrs. and SS energy: 20.188 (S_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: 197 Temperature: 1.300000 Total energy: -982.561495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.561495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.653933 (E_RNA) where: Base-Base interactions energy: -733.017 where: short stacking energy: -291.707 Base-Backbone interact. energy: 5.163 local terms energy: -273.799552 where: bonds (distance) C4'-P energy: -47.000 bonds (distance) P-C4' energy: -46.159 flat angles C4'-P-C4' energy: -57.602 flat angles P-C4'-P energy: -37.712 tors. eta vs tors. theta energy: -85.327 Dist. restrs. and SS energy: 19.092 (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: 6 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -865.890714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.890714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.834190 (E_RNA) where: Base-Base interactions energy: -616.064 where: short stacking energy: -250.247 Base-Backbone interact. energy: -0.286 local terms energy: -263.484351 where: bonds (distance) C4'-P energy: -42.557 bonds (distance) P-C4' energy: -48.393 flat angles C4'-P-C4' energy: -63.075 flat angles P-C4'-P energy: -35.737 tors. eta vs tors. theta energy: -73.722 Dist. restrs. and SS energy: 13.943 (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: 1 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -1117.784020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.784020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.408516 (E_RNA) where: Base-Base interactions energy: -813.754 where: short stacking energy: -330.538 Base-Backbone interact. energy: -0.925 local terms energy: -318.729349 where: bonds (distance) C4'-P energy: -62.812 bonds (distance) P-C4' energy: -59.720 flat angles C4'-P-C4' energy: -66.460 flat angles P-C4'-P energy: -39.511 tors. eta vs tors. theta energy: -90.226 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: 2, replica: 8 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -1094.149683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.149683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.099016 (E_RNA) where: Base-Base interactions energy: -797.401 where: short stacking energy: -313.716 Base-Backbone interact. energy: -1.076 local terms energy: -313.621823 where: bonds (distance) C4'-P energy: -51.709 bonds (distance) P-C4' energy: -57.511 flat angles C4'-P-C4' energy: -63.861 flat angles P-C4'-P energy: -44.991 tors. eta vs tors. theta energy: -95.551 Dist. restrs. and SS energy: 17.949 (S_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: 198 Temperature: 1.000000 Total energy: -1076.708782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.708782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.639548 (E_RNA) where: Base-Base interactions energy: -781.713 where: short stacking energy: -316.374 Base-Backbone interact. energy: 0.053 local terms energy: -309.980203 where: bonds (distance) C4'-P energy: -57.699 bonds (distance) P-C4' energy: -60.698 flat angles C4'-P-C4' energy: -59.571 flat angles P-C4'-P energy: -43.876 tors. eta vs tors. theta energy: -88.136 Dist. restrs. and SS energy: 14.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -1072.008698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.008698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.168650 (E_RNA) where: Base-Base interactions energy: -770.806 where: short stacking energy: -312.011 Base-Backbone interact. energy: -0.122 local terms energy: -315.240918 where: bonds (distance) C4'-P energy: -55.428 bonds (distance) P-C4' energy: -58.214 flat angles C4'-P-C4' energy: -65.064 flat angles P-C4'-P energy: -42.649 tors. eta vs tors. theta energy: -93.886 Dist. restrs. and SS energy: 14.160 (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: 4 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -1051.610829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.610829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.873960 (E_RNA) where: Base-Base interactions energy: -792.633 where: short stacking energy: -313.430 Base-Backbone interact. energy: 5.688 local terms energy: -284.928403 where: bonds (distance) C4'-P energy: -49.195 bonds (distance) P-C4' energy: -52.859 flat angles C4'-P-C4' energy: -59.014 flat angles P-C4'-P energy: -33.272 tors. eta vs tors. theta energy: -90.588 Dist. restrs. and SS energy: 20.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -1048.198922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.198922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.707200 (E_RNA) where: Base-Base interactions energy: -773.672 where: short stacking energy: -308.271 Base-Backbone interact. energy: 3.524 local terms energy: -298.558977 where: bonds (distance) C4'-P energy: -52.348 bonds (distance) P-C4' energy: -52.503 flat angles C4'-P-C4' energy: -63.469 flat angles P-C4'-P energy: -38.852 tors. eta vs tors. theta energy: -91.387 Dist. restrs. and SS energy: 20.508 (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: 5 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -953.553365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.553365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.281312 (E_RNA) where: Base-Base interactions energy: -712.880 where: short stacking energy: -285.755 Base-Backbone interact. energy: -1.013 local terms energy: -256.388208 where: bonds (distance) C4'-P energy: -47.419 bonds (distance) P-C4' energy: -44.102 flat angles C4'-P-C4' energy: -57.994 flat angles P-C4'-P energy: -30.391 tors. eta vs tors. theta energy: -76.482 Dist. restrs. and SS energy: 16.728 (S_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: 198 Temperature: 1.250000 Total energy: -1001.829125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.829125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.653417 (E_RNA) where: Base-Base interactions energy: -729.707 where: short stacking energy: -291.591 Base-Backbone interact. energy: 2.766 local terms energy: -293.712612 where: bonds (distance) C4'-P energy: -52.233 bonds (distance) P-C4' energy: -53.598 flat angles C4'-P-C4' energy: -64.328 flat angles P-C4'-P energy: -39.353 tors. eta vs tors. theta energy: -84.202 Dist. restrs. and SS energy: 18.824 (S_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: 198 Temperature: 1.300000 Total energy: -942.597603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.597603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.496079 (E_RNA) where: Base-Base interactions energy: -714.116 where: short stacking energy: -283.780 Base-Backbone interact. energy: 5.222 local terms energy: -255.602908 where: bonds (distance) C4'-P energy: -39.052 bonds (distance) P-C4' energy: -49.336 flat angles C4'-P-C4' energy: -49.890 flat angles P-C4'-P energy: -35.913 tors. eta vs tors. theta energy: -81.411 Dist. restrs. and SS energy: 21.898 (S_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: 198 Temperature: 1.350000 Total energy: -817.716546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.716546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.762129 (E_RNA) where: Base-Base interactions energy: -607.937 where: short stacking energy: -230.054 Base-Backbone interact. energy: -1.522 local terms energy: -222.303361 where: bonds (distance) C4'-P energy: -42.160 bonds (distance) P-C4' energy: -37.340 flat angles C4'-P-C4' energy: -45.041 flat angles P-C4'-P energy: -29.833 tors. eta vs tors. theta energy: -67.931 Dist. restrs. and SS energy: 14.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -1126.454442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.454442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.572032 (E_RNA) where: Base-Base interactions energy: -820.486 where: short stacking energy: -337.431 Base-Backbone interact. energy: -0.649 local terms energy: -319.436707 where: bonds (distance) C4'-P energy: -54.242 bonds (distance) P-C4' energy: -59.817 flat angles C4'-P-C4' energy: -68.209 flat angles P-C4'-P energy: -42.283 tors. eta vs tors. theta energy: -94.886 Dist. restrs. and SS energy: 14.118 (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: 8 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -1115.593765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.593765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.396612 (E_RNA) where: Base-Base interactions energy: -828.415 where: short stacking energy: -328.531 Base-Backbone interact. energy: -1.207 local terms energy: -302.774085 where: bonds (distance) C4'-P energy: -61.868 bonds (distance) P-C4' energy: -43.019 flat angles C4'-P-C4' energy: -65.977 flat angles P-C4'-P energy: -36.804 tors. eta vs tors. theta energy: -95.106 Dist. restrs. and SS energy: 16.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -1076.398027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.398027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.055366 (E_RNA) where: Base-Base interactions energy: -788.838 where: short stacking energy: -314.473 Base-Backbone interact. energy: 0.364 local terms energy: -301.580924 where: bonds (distance) C4'-P energy: -50.144 bonds (distance) P-C4' energy: -46.813 flat angles C4'-P-C4' energy: -65.634 flat angles P-C4'-P energy: -47.186 tors. eta vs tors. theta energy: -91.803 Dist. restrs. and SS energy: 13.657 (S_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: 199 Temperature: 1.050000 Total energy: -1067.494173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.494173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.022472 (E_RNA) where: Base-Base interactions energy: -778.033 where: short stacking energy: -314.873 Base-Backbone interact. energy: 1.726 local terms energy: -311.715976 where: bonds (distance) C4'-P energy: -46.466 bonds (distance) P-C4' energy: -60.560 flat angles C4'-P-C4' energy: -69.374 flat angles P-C4'-P energy: -45.986 tors. eta vs tors. theta energy: -89.330 Dist. restrs. and SS energy: 20.528 (S_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: 199 Temperature: 1.100000 Total energy: -1049.901159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.901159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.581788 (E_RNA) where: Base-Base interactions energy: -776.170 where: short stacking energy: -310.311 Base-Backbone interact. energy: 7.716 local terms energy: -297.126813 where: bonds (distance) C4'-P energy: -46.035 bonds (distance) P-C4' energy: -53.478 flat angles C4'-P-C4' energy: -65.973 flat angles P-C4'-P energy: -41.216 tors. eta vs tors. theta energy: -90.426 Dist. restrs. and SS energy: 15.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -1042.027656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.027656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.044422 (E_RNA) where: Base-Base interactions energy: -778.561 where: short stacking energy: -297.938 Base-Backbone interact. energy: -0.506 local terms energy: -286.977397 where: bonds (distance) C4'-P energy: -50.633 bonds (distance) P-C4' energy: -50.709 flat angles C4'-P-C4' energy: -63.783 flat angles P-C4'-P energy: -38.458 tors. eta vs tors. theta energy: -83.393 Dist. restrs. and SS energy: 24.017 (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: 5 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -953.642660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.642660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.875525 (E_RNA) where: Base-Base interactions energy: -692.121 where: short stacking energy: -292.068 Base-Backbone interact. energy: -1.369 local terms energy: -274.385217 where: bonds (distance) C4'-P energy: -50.851 bonds (distance) P-C4' energy: -52.413 flat angles C4'-P-C4' energy: -57.045 flat angles P-C4'-P energy: -39.816 tors. eta vs tors. theta energy: -74.260 Dist. restrs. and SS energy: 14.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -992.634662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.634662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.452460 (E_RNA) where: Base-Base interactions energy: -748.789 where: short stacking energy: -283.206 Base-Backbone interact. energy: 4.086 local terms energy: -269.749093 where: bonds (distance) C4'-P energy: -40.901 bonds (distance) P-C4' energy: -48.058 flat angles C4'-P-C4' energy: -60.578 flat angles P-C4'-P energy: -31.606 tors. eta vs tors. theta energy: -88.607 Dist. restrs. and SS energy: 21.818 (S_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: 199 Temperature: 1.300000 Total energy: -913.476903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.476903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.972801 (E_RNA) where: Base-Base interactions energy: -701.697 where: short stacking energy: -278.713 Base-Backbone interact. energy: 2.501 local terms energy: -236.776142 where: bonds (distance) C4'-P energy: -39.368 bonds (distance) P-C4' energy: -43.812 flat angles C4'-P-C4' energy: -54.743 flat angles P-C4'-P energy: -23.673 tors. eta vs tors. theta energy: -75.180 Dist. restrs. and SS energy: 22.496 (S_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: 199 Temperature: 1.350000 Total energy: -855.617638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.617638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.258747 (E_RNA) where: Base-Base interactions energy: -628.589 where: short stacking energy: -246.389 Base-Backbone interact. energy: -0.999 local terms energy: -242.670906 where: bonds (distance) C4'-P energy: -44.746 bonds (distance) P-C4' energy: -48.111 flat angles C4'-P-C4' energy: -49.346 flat angles P-C4'-P energy: -33.482 tors. eta vs tors. theta energy: -66.986 Dist. restrs. and SS energy: 16.641 (S_DIST_RNA) chem. 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: -1133.908451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.908451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.299107 (E_RNA) where: Base-Base interactions energy: -829.582 where: short stacking energy: -329.187 Base-Backbone interact. energy: -0.527 local terms energy: -320.189954 where: bonds (distance) C4'-P energy: -57.947 bonds (distance) P-C4' energy: -61.967 flat angles C4'-P-C4' energy: -64.244 flat angles P-C4'-P energy: -40.575 tors. eta vs tors. theta energy: -95.457 Dist. restrs. and SS energy: 16.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -1095.177709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.177709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.536170 (E_RNA) where: Base-Base interactions energy: -802.177 where: short stacking energy: -309.497 Base-Backbone interact. energy: 0.804 local terms energy: -309.162541 where: bonds (distance) C4'-P energy: -55.859 bonds (distance) P-C4' energy: -56.095 flat angles C4'-P-C4' energy: -65.084 flat angles P-C4'-P energy: -47.908 tors. eta vs tors. theta energy: -84.216 Dist. restrs. and SS energy: 15.358 (S_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: 200 Temperature: 1.000000 Total energy: -1087.465005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.465005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.251236 (E_RNA) where: Base-Base interactions energy: -799.268 where: short stacking energy: -333.217 Base-Backbone interact. energy: -0.170 local terms energy: -309.812975 where: bonds (distance) C4'-P energy: -50.200 bonds (distance) P-C4' energy: -59.055 flat angles C4'-P-C4' energy: -65.242 flat angles P-C4'-P energy: -40.785 tors. eta vs tors. theta energy: -94.531 Dist. restrs. and SS energy: 21.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -1062.551860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.551860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.321339 (E_RNA) where: Base-Base interactions energy: -770.206 where: short stacking energy: -311.797 Base-Backbone interact. energy: 1.400 local terms energy: -308.515712 where: bonds (distance) C4'-P energy: -56.052 bonds (distance) P-C4' energy: -54.663 flat angles C4'-P-C4' energy: -69.739 flat angles P-C4'-P energy: -39.355 tors. eta vs tors. theta energy: -88.707 Dist. restrs. and SS energy: 14.769 (S_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: 200 Temperature: 1.100000 Total energy: -1051.132670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.132670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.572688 (E_RNA) where: Base-Base interactions energy: -777.990 where: short stacking energy: -315.874 Base-Backbone interact. energy: 6.019 local terms energy: -296.602531 where: bonds (distance) C4'-P energy: -45.522 bonds (distance) P-C4' energy: -53.554 flat angles C4'-P-C4' energy: -66.358 flat angles P-C4'-P energy: -44.898 tors. eta vs tors. theta energy: -86.269 Dist. restrs. and SS energy: 17.440 (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: 10 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -1001.519365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.519365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.971440 (E_RNA) where: Base-Base interactions energy: -730.789 where: short stacking energy: -294.644 Base-Backbone interact. energy: -1.021 local terms energy: -292.161025 where: bonds (distance) C4'-P energy: -39.358 bonds (distance) P-C4' energy: -55.560 flat angles C4'-P-C4' energy: -66.354 flat angles P-C4'-P energy: -43.502 tors. eta vs tors. theta energy: -87.386 Dist. restrs. and SS energy: 22.452 (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: 200 Temperature: 1.200000 Total energy: -997.103471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.103471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.132688 (E_RNA) where: Base-Base interactions energy: -738.872 where: short stacking energy: -291.727 Base-Backbone interact. energy: 4.392 local terms energy: -282.652633 where: bonds (distance) C4'-P energy: -43.378 bonds (distance) P-C4' energy: -53.750 flat angles C4'-P-C4' energy: -55.180 flat angles P-C4'-P energy: -41.946 tors. eta vs tors. theta energy: -88.399 Dist. restrs. and SS energy: 20.029 (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: 5 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -937.791269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.791269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.363428 (E_RNA) where: Base-Base interactions energy: -702.332 where: short stacking energy: -267.782 Base-Backbone interact. energy: 5.563 local terms energy: -256.595257 where: bonds (distance) C4'-P energy: -41.618 bonds (distance) P-C4' energy: -44.735 flat angles C4'-P-C4' energy: -50.816 flat angles P-C4'-P energy: -36.808 tors. eta vs tors. theta energy: -82.619 Dist. restrs. and SS energy: 15.572 (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: 3 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -915.651052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.651052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.222438 (E_RNA) where: Base-Base interactions energy: -664.766 where: short stacking energy: -259.395 Base-Backbone interact. energy: 5.003 local terms energy: -279.459080 where: bonds (distance) C4'-P energy: -49.557 bonds (distance) P-C4' energy: -53.727 flat angles C4'-P-C4' energy: -62.520 flat angles P-C4'-P energy: -35.637 tors. eta vs tors. theta energy: -78.018 Dist. restrs. and SS energy: 23.571 (S_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: 200 Temperature: 1.350000 Total energy: -803.039945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.039945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.649983 (E_RNA) where: Base-Base interactions energy: -574.865 where: short stacking energy: -226.223 Base-Backbone interact. energy: 0.460 local terms energy: -241.245932 where: bonds (distance) C4'-P energy: -40.563 bonds (distance) P-C4' energy: -49.759 flat angles C4'-P-C4' energy: -57.211 flat angles P-C4'-P energy: -31.034 tors. eta vs tors. theta energy: -62.679 Dist. restrs. and SS energy: 12.610 (S_DIST_RNA) chem. 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: -1133.790185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.790185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.673759 (E_RNA) where: Base-Base interactions energy: -836.806 where: short stacking energy: -333.952 Base-Backbone interact. energy: -0.620 local terms energy: -312.246810 where: bonds (distance) C4'-P energy: -52.652 bonds (distance) P-C4' energy: -55.070 flat angles C4'-P-C4' energy: -70.831 flat angles P-C4'-P energy: -39.107 tors. eta vs tors. theta energy: -94.587 Dist. restrs. and SS energy: 15.884 (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: 4 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -1105.742742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.742742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.662359 (E_RNA) where: Base-Base interactions energy: -801.261 where: short stacking energy: -329.233 Base-Backbone interact. energy: -0.108 local terms energy: -325.292526 where: bonds (distance) C4'-P energy: -54.004 bonds (distance) P-C4' energy: -54.282 flat angles C4'-P-C4' energy: -70.179 flat angles P-C4'-P energy: -51.128 tors. eta vs tors. theta energy: -95.699 Dist. restrs. and SS energy: 20.920 (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: 1 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -1091.304354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.304354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.563215 (E_RNA) where: Base-Base interactions energy: -807.433 where: short stacking energy: -322.553 Base-Backbone interact. energy: -1.689 local terms energy: -298.441611 where: bonds (distance) C4'-P energy: -55.363 bonds (distance) P-C4' energy: -56.699 flat angles C4'-P-C4' energy: -59.793 flat angles P-C4'-P energy: -39.310 tors. eta vs tors. theta energy: -87.276 Dist. restrs. and SS energy: 16.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -1083.867777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.867777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.985416 (E_RNA) where: Base-Base interactions energy: -792.781 where: short stacking energy: -317.139 Base-Backbone interact. energy: 0.384 local terms energy: -307.588714 where: bonds (distance) C4'-P energy: -50.141 bonds (distance) P-C4' energy: -59.660 flat angles C4'-P-C4' energy: -62.686 flat angles P-C4'-P energy: -43.955 tors. eta vs tors. theta energy: -91.146 Dist. restrs. and SS energy: 16.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -1047.866422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.866422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.479859 (E_RNA) where: Base-Base interactions energy: -792.802 where: short stacking energy: -318.107 Base-Backbone interact. energy: 6.977 local terms energy: -276.655195 where: bonds (distance) C4'-P energy: -35.609 bonds (distance) P-C4' energy: -52.764 flat angles C4'-P-C4' energy: -60.704 flat angles P-C4'-P energy: -35.311 tors. eta vs tors. theta energy: -92.266 Dist. restrs. and SS energy: 14.613 (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: 2 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -1029.656121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.656121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.203332 (E_RNA) where: Base-Base interactions energy: -771.910 where: short stacking energy: -306.482 Base-Backbone interact. energy: 3.472 local terms energy: -280.765927 where: bonds (distance) C4'-P energy: -51.511 bonds (distance) P-C4' energy: -47.955 flat angles C4'-P-C4' energy: -61.666 flat angles P-C4'-P energy: -34.840 tors. eta vs tors. theta energy: -84.794 Dist. restrs. and SS energy: 19.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -975.651551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.651551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.506421 (E_RNA) where: Base-Base interactions energy: -713.376 where: short stacking energy: -277.499 Base-Backbone interact. energy: -1.393 local terms energy: -280.737342 where: bonds (distance) C4'-P energy: -49.774 bonds (distance) P-C4' energy: -51.378 flat angles C4'-P-C4' energy: -56.726 flat angles P-C4'-P energy: -43.119 tors. eta vs tors. theta energy: -79.741 Dist. restrs. and SS energy: 19.855 (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: 3 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -982.033657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.033657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.715314 (E_RNA) where: Base-Base interactions energy: -721.859 where: short stacking energy: -282.975 Base-Backbone interact. energy: -0.488 local terms energy: -278.368738 where: bonds (distance) C4'-P energy: -43.897 bonds (distance) P-C4' energy: -57.973 flat angles C4'-P-C4' energy: -59.909 flat angles P-C4'-P energy: -40.324 tors. eta vs tors. theta energy: -76.265 Dist. restrs. and SS energy: 18.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -923.993284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.993284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.573027 (E_RNA) where: Base-Base interactions energy: -684.387 where: short stacking energy: -255.730 Base-Backbone interact. energy: 6.491 local terms energy: -260.677611 where: bonds (distance) C4'-P energy: -36.148 bonds (distance) P-C4' energy: -49.953 flat angles C4'-P-C4' energy: -62.329 flat angles P-C4'-P energy: -36.030 tors. eta vs tors. theta energy: -76.218 Dist. restrs. and SS energy: 14.580 (S_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: 201 Temperature: 1.350000 Total energy: -840.413034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.413034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.252596 (E_RNA) where: Base-Base interactions energy: -634.982 where: short stacking energy: -244.790 Base-Backbone interact. energy: -0.567 local terms energy: -220.702697 where: bonds (distance) C4'-P energy: -52.138 bonds (distance) P-C4' energy: -25.455 flat angles C4'-P-C4' energy: -55.276 flat angles P-C4'-P energy: -30.281 tors. eta vs tors. theta energy: -57.553 Dist. restrs. and SS energy: 15.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -1138.537047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.537047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.397480 (E_RNA) where: Base-Base interactions energy: -830.015 where: short stacking energy: -326.519 Base-Backbone interact. energy: -1.880 local terms energy: -321.502652 where: bonds (distance) C4'-P energy: -61.138 bonds (distance) P-C4' energy: -60.820 flat angles C4'-P-C4' energy: -62.055 flat angles P-C4'-P energy: -49.500 tors. eta vs tors. theta energy: -87.989 Dist. restrs. and SS energy: 14.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -1093.324243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.324243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.314672 (E_RNA) where: Base-Base interactions energy: -792.322 where: short stacking energy: -326.694 Base-Backbone interact. energy: 5.029 local terms energy: -325.021238 where: bonds (distance) C4'-P energy: -57.061 bonds (distance) P-C4' energy: -58.002 flat angles C4'-P-C4' energy: -65.100 flat angles P-C4'-P energy: -48.758 tors. eta vs tors. theta energy: -96.099 Dist. restrs. and SS energy: 18.990 (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: 9 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -1076.393024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.393024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.542312 (E_RNA) where: Base-Base interactions energy: -777.054 where: short stacking energy: -311.412 Base-Backbone interact. energy: 0.324 local terms energy: -314.811885 where: bonds (distance) C4'-P energy: -67.308 bonds (distance) P-C4' energy: -50.750 flat angles C4'-P-C4' energy: -64.767 flat angles P-C4'-P energy: -44.378 tors. eta vs tors. theta energy: -87.609 Dist. restrs. and SS energy: 15.149 (S_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: 202 Temperature: 1.050000 Total energy: -1054.792765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.792765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.433216 (E_RNA) where: Base-Base interactions energy: -778.930 where: short stacking energy: -312.828 Base-Backbone interact. energy: -1.362 local terms energy: -289.141504 where: bonds (distance) C4'-P energy: -59.453 bonds (distance) P-C4' energy: -43.269 flat angles C4'-P-C4' energy: -61.132 flat angles P-C4'-P energy: -40.484 tors. eta vs tors. theta energy: -84.803 Dist. restrs. and SS energy: 14.640 (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: 2 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -1032.930074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.930074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.503977 (E_RNA) where: Base-Base interactions energy: -766.164 where: short stacking energy: -297.791 Base-Backbone interact. energy: 6.769 local terms energy: -292.109027 where: bonds (distance) C4'-P energy: -45.868 bonds (distance) P-C4' energy: -45.558 flat angles C4'-P-C4' energy: -60.570 flat angles P-C4'-P energy: -48.830 tors. eta vs tors. theta energy: -91.282 Dist. restrs. and SS energy: 18.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -1012.386961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.386961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.233208 (E_RNA) where: Base-Base interactions energy: -752.098 where: short stacking energy: -297.256 Base-Backbone interact. energy: 5.344 local terms energy: -282.479530 where: bonds (distance) C4'-P energy: -45.589 bonds (distance) P-C4' energy: -45.946 flat angles C4'-P-C4' energy: -58.699 flat angles P-C4'-P energy: -42.215 tors. eta vs tors. theta energy: -90.030 Dist. restrs. and SS energy: 16.846 (S_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: 202 Temperature: 1.200000 Total energy: -973.961590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.961590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.457784 (E_RNA) where: Base-Base interactions energy: -718.829 where: short stacking energy: -276.950 Base-Backbone interact. energy: 3.985 local terms energy: -282.613316 where: bonds (distance) C4'-P energy: -50.666 bonds (distance) P-C4' energy: -48.434 flat angles C4'-P-C4' energy: -59.781 flat angles P-C4'-P energy: -46.458 tors. eta vs tors. theta energy: -77.274 Dist. restrs. and SS energy: 23.496 (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: 10 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -942.583503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.583503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.310827 (E_RNA) where: Base-Base interactions energy: -708.470 where: short stacking energy: -267.641 Base-Backbone interact. energy: 0.718 local terms energy: -258.558945 where: bonds (distance) C4'-P energy: -51.394 bonds (distance) P-C4' energy: -52.128 flat angles C4'-P-C4' energy: -55.760 flat angles P-C4'-P energy: -26.683 tors. eta vs tors. theta energy: -72.594 Dist. restrs. and SS energy: 23.727 (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: 6 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -883.483102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.483102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.625789 (E_RNA) where: Base-Base interactions energy: -646.604 where: short stacking energy: -246.825 Base-Backbone interact. energy: -1.221 local terms energy: -255.800585 where: bonds (distance) C4'-P energy: -47.648 bonds (distance) P-C4' energy: -54.223 flat angles C4'-P-C4' energy: -54.205 flat angles P-C4'-P energy: -39.204 tors. eta vs tors. theta energy: -60.520 Dist. restrs. and SS energy: 20.143 (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: 5 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -882.431163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.431163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.474147 (E_RNA) where: Base-Base interactions energy: -653.450 where: short stacking energy: -256.923 Base-Backbone interact. energy: -0.921 local terms energy: -243.102832 where: bonds (distance) C4'-P energy: -38.648 bonds (distance) P-C4' energy: -40.987 flat angles C4'-P-C4' energy: -57.104 flat angles P-C4'-P energy: -35.701 tors. eta vs tors. theta energy: -70.663 Dist. restrs. and SS energy: 15.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -1120.060806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.060806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.873898 (E_RNA) where: Base-Base interactions energy: -816.241 where: short stacking energy: -328.945 Base-Backbone interact. energy: 2.610 local terms energy: -323.243390 where: bonds (distance) C4'-P energy: -55.489 bonds (distance) P-C4' energy: -62.751 flat angles C4'-P-C4' energy: -65.621 flat angles P-C4'-P energy: -46.823 tors. eta vs tors. theta energy: -92.559 Dist. restrs. and SS energy: 16.813 (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: 4 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -1104.131926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.131926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.677731 (E_RNA) where: Base-Base interactions energy: -806.067 where: short stacking energy: -337.661 Base-Backbone interact. energy: 1.349 local terms energy: -319.959815 where: bonds (distance) C4'-P energy: -55.413 bonds (distance) P-C4' energy: -54.474 flat angles C4'-P-C4' energy: -67.503 flat angles P-C4'-P energy: -42.548 tors. eta vs tors. theta energy: -100.021 Dist. restrs. and SS energy: 20.546 (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: 9 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -1096.617787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.617787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.497049 (E_RNA) where: Base-Base interactions energy: -797.527 where: short stacking energy: -328.724 Base-Backbone interact. energy: 1.772 local terms energy: -314.742536 where: bonds (distance) C4'-P energy: -51.727 bonds (distance) P-C4' energy: -54.696 flat angles C4'-P-C4' energy: -68.858 flat angles P-C4'-P energy: -44.027 tors. eta vs tors. theta energy: -95.434 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: 4, replica: 1 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -1051.321020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.321020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.829835 (E_RNA) where: Base-Base interactions energy: -766.468 where: short stacking energy: -310.539 Base-Backbone interact. energy: 2.034 local terms energy: -302.395995 where: bonds (distance) C4'-P energy: -50.366 bonds (distance) P-C4' energy: -52.613 flat angles C4'-P-C4' energy: -66.068 flat angles P-C4'-P energy: -46.431 tors. eta vs tors. theta energy: -86.919 Dist. restrs. and SS energy: 15.509 (S_DIST_RNA) chem. 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: -1032.896407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.896407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.322562 (E_RNA) where: Base-Base interactions energy: -759.063 where: short stacking energy: -300.341 Base-Backbone interact. energy: 7.214 local terms energy: -299.473470 where: bonds (distance) C4'-P energy: -55.192 bonds (distance) P-C4' energy: -47.638 flat angles C4'-P-C4' energy: -65.896 flat angles P-C4'-P energy: -39.684 tors. eta vs tors. theta energy: -91.063 Dist. restrs. and SS energy: 18.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -1025.296770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.296770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.679989 (E_RNA) where: Base-Base interactions energy: -771.750 where: short stacking energy: -311.881 Base-Backbone interact. energy: -0.748 local terms energy: -275.181642 where: bonds (distance) C4'-P energy: -41.928 bonds (distance) P-C4' energy: -42.557 flat angles C4'-P-C4' energy: -59.816 flat angles P-C4'-P energy: -40.500 tors. eta vs tors. theta energy: -90.380 Dist. restrs. and SS energy: 22.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -975.844366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.844366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.765463 (E_RNA) where: Base-Base interactions energy: -719.727 where: short stacking energy: -283.663 Base-Backbone interact. energy: 5.100 local terms energy: -275.139109 where: bonds (distance) C4'-P energy: -42.916 bonds (distance) P-C4' energy: -58.282 flat angles C4'-P-C4' energy: -60.160 flat angles P-C4'-P energy: -41.201 tors. eta vs tors. theta energy: -72.581 Dist. restrs. and SS energy: 13.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -941.024938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.024938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.866149 (E_RNA) where: Base-Base interactions energy: -716.856 where: short stacking energy: -288.912 Base-Backbone interact. energy: 6.126 local terms energy: -250.135990 where: bonds (distance) C4'-P energy: -47.235 bonds (distance) P-C4' energy: -34.641 flat angles C4'-P-C4' energy: -54.824 flat angles P-C4'-P energy: -32.997 tors. eta vs tors. theta energy: -80.439 Dist. restrs. and SS energy: 19.841 (S_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: 203 Temperature: 1.300000 Total energy: -909.657088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.657088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.575552 (E_RNA) where: Base-Base interactions energy: -662.649 where: short stacking energy: -266.442 Base-Backbone interact. energy: 0.290 local terms energy: -260.216223 where: bonds (distance) C4'-P energy: -51.861 bonds (distance) P-C4' energy: -45.645 flat angles C4'-P-C4' energy: -55.698 flat angles P-C4'-P energy: -37.345 tors. eta vs tors. theta energy: -69.667 Dist. restrs. and SS energy: 12.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -893.037539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.037539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.143899 (E_RNA) where: Base-Base interactions energy: -660.564 where: short stacking energy: -272.650 Base-Backbone interact. energy: -0.912 local terms energy: -249.667691 where: bonds (distance) C4'-P energy: -37.019 bonds (distance) P-C4' energy: -44.228 flat angles C4'-P-C4' energy: -57.375 flat angles P-C4'-P energy: -33.820 tors. eta vs tors. theta energy: -77.226 Dist. restrs. and SS energy: 18.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -1120.233218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.233218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.583920 (E_RNA) where: Base-Base interactions energy: -817.236 where: short stacking energy: -339.003 Base-Backbone interact. energy: -1.606 local terms energy: -319.741903 where: bonds (distance) C4'-P energy: -58.075 bonds (distance) P-C4' energy: -57.222 flat angles C4'-P-C4' energy: -67.755 flat angles P-C4'-P energy: -44.370 tors. eta vs tors. theta energy: -92.320 Dist. restrs. and SS energy: 18.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -1112.053456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.053456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.929228 (E_RNA) where: Base-Base interactions energy: -800.238 where: short stacking energy: -335.398 Base-Backbone interact. energy: 0.252 local terms energy: -326.943475 where: bonds (distance) C4'-P energy: -54.265 bonds (distance) P-C4' energy: -56.995 flat angles C4'-P-C4' energy: -68.124 flat angles P-C4'-P energy: -51.872 tors. eta vs tors. theta energy: -95.687 Dist. restrs. and SS energy: 14.876 (S_DIST_RNA) chem. 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: -1074.577198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.577198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.262885 (E_RNA) where: Base-Base interactions energy: -789.301 where: short stacking energy: -313.920 Base-Backbone interact. energy: -0.266 local terms energy: -301.695927 where: bonds (distance) C4'-P energy: -44.183 bonds (distance) P-C4' energy: -59.717 flat angles C4'-P-C4' energy: -63.231 flat angles P-C4'-P energy: -43.491 tors. eta vs tors. theta energy: -91.074 Dist. restrs. and SS energy: 16.686 (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: 9 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -1065.170976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.170976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.199310 (E_RNA) where: Base-Base interactions energy: -771.648 where: short stacking energy: -318.823 Base-Backbone interact. energy: 2.153 local terms energy: -309.704021 where: bonds (distance) C4'-P energy: -58.010 bonds (distance) P-C4' energy: -52.980 flat angles C4'-P-C4' energy: -62.610 flat angles P-C4'-P energy: -43.607 tors. eta vs tors. theta energy: -92.497 Dist. restrs. and SS energy: 14.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -1019.476156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.476156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.059102 (E_RNA) where: Base-Base interactions energy: -748.786 where: short stacking energy: -294.728 Base-Backbone interact. energy: 2.073 local terms energy: -295.345984 where: bonds (distance) C4'-P energy: -54.064 bonds (distance) P-C4' energy: -62.768 flat angles C4'-P-C4' energy: -54.457 flat angles P-C4'-P energy: -33.645 tors. eta vs tors. theta energy: -90.413 Dist. restrs. and SS energy: 22.583 (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: 3 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -1019.106612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.106612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.669808 (E_RNA) where: Base-Base interactions energy: -740.258 where: short stacking energy: -298.511 Base-Backbone interact. energy: 1.055 local terms energy: -299.467269 where: bonds (distance) C4'-P energy: -50.922 bonds (distance) P-C4' energy: -38.851 flat angles C4'-P-C4' energy: -70.667 flat angles P-C4'-P energy: -47.967 tors. eta vs tors. theta energy: -91.061 Dist. restrs. and SS energy: 19.563 (S_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: -1000.258176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.258176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.649358 (E_RNA) where: Base-Base interactions energy: -733.639 where: short stacking energy: -293.492 Base-Backbone interact. energy: 4.684 local terms energy: -285.695185 where: bonds (distance) C4'-P energy: -48.439 bonds (distance) P-C4' energy: -54.838 flat angles C4'-P-C4' energy: -54.930 flat angles P-C4'-P energy: -37.896 tors. eta vs tors. theta energy: -89.593 Dist. restrs. and SS energy: 14.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -968.390593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.390593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.116435 (E_RNA) where: Base-Base interactions energy: -712.335 where: short stacking energy: -280.254 Base-Backbone interact. energy: 4.876 local terms energy: -282.657798 where: bonds (distance) C4'-P energy: -44.155 bonds (distance) P-C4' energy: -56.656 flat angles C4'-P-C4' energy: -62.801 flat angles P-C4'-P energy: -40.257 tors. eta vs tors. theta energy: -78.788 Dist. restrs. and SS energy: 21.726 (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: 6 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -900.512071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.512071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.834648 (E_RNA) where: Base-Base interactions energy: -675.945 where: short stacking energy: -260.298 Base-Backbone interact. energy: 3.556 local terms energy: -244.445896 where: bonds (distance) C4'-P energy: -45.387 bonds (distance) P-C4' energy: -43.683 flat angles C4'-P-C4' energy: -61.050 flat angles P-C4'-P energy: -25.257 tors. eta vs tors. theta energy: -69.069 Dist. restrs. and SS energy: 16.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -861.821485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.821485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.542896 (E_RNA) where: Base-Base interactions energy: -625.491 where: short stacking energy: -244.563 Base-Backbone interact. energy: 3.590 local terms energy: -250.642773 where: bonds (distance) C4'-P energy: -43.534 bonds (distance) P-C4' energy: -48.234 flat angles C4'-P-C4' energy: -43.070 flat angles P-C4'-P energy: -39.542 tors. eta vs tors. theta energy: -76.262 Dist. restrs. and SS energy: 10.721 (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: 4 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -1113.805837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.805837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.146424 (E_RNA) where: Base-Base interactions energy: -813.018 where: short stacking energy: -326.797 Base-Backbone interact. energy: -0.968 local terms energy: -319.160329 where: bonds (distance) C4'-P energy: -56.952 bonds (distance) P-C4' energy: -63.339 flat angles C4'-P-C4' energy: -68.658 flat angles P-C4'-P energy: -38.603 tors. eta vs tors. theta energy: -91.608 Dist. restrs. and SS energy: 19.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -1096.147031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.147031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.914625 (E_RNA) where: Base-Base interactions energy: -812.759 where: short stacking energy: -321.100 Base-Backbone interact. energy: 0.461 local terms energy: -301.617037 where: bonds (distance) C4'-P energy: -46.390 bonds (distance) P-C4' energy: -54.521 flat angles C4'-P-C4' energy: -63.545 flat angles P-C4'-P energy: -44.146 tors. eta vs tors. theta energy: -93.014 Dist. restrs. and SS energy: 17.768 (S_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: 205 Temperature: 1.000000 Total energy: -1083.202569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.202569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.316897 (E_RNA) where: Base-Base interactions energy: -777.035 where: short stacking energy: -313.932 Base-Backbone interact. energy: 1.080 local terms energy: -322.362485 where: bonds (distance) C4'-P energy: -58.340 bonds (distance) P-C4' energy: -63.869 flat angles C4'-P-C4' energy: -59.334 flat angles P-C4'-P energy: -49.079 tors. eta vs tors. theta energy: -91.741 Dist. restrs. and SS energy: 15.114 (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: 9 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -1065.114170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.114170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.838526 (E_RNA) where: Base-Base interactions energy: -777.664 where: short stacking energy: -319.480 Base-Backbone interact. energy: 5.171 local terms energy: -310.345498 where: bonds (distance) C4'-P energy: -48.701 bonds (distance) P-C4' energy: -55.713 flat angles C4'-P-C4' energy: -65.559 flat angles P-C4'-P energy: -49.908 tors. eta vs tors. theta energy: -90.464 Dist. restrs. and SS energy: 17.724 (S_DIST_RNA) chem. 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: -1017.749307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.749307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.753355 (E_RNA) where: Base-Base interactions energy: -747.782 where: short stacking energy: -301.868 Base-Backbone interact. energy: 4.288 local terms energy: -291.259985 where: bonds (distance) C4'-P energy: -49.730 bonds (distance) P-C4' energy: -57.667 flat angles C4'-P-C4' energy: -61.785 flat angles P-C4'-P energy: -33.132 tors. eta vs tors. theta energy: -88.945 Dist. restrs. and SS energy: 17.004 (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: 7 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -988.056190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.056190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.821321 (E_RNA) where: Base-Base interactions energy: -742.674 where: short stacking energy: -283.121 Base-Backbone interact. energy: 3.591 local terms energy: -267.738502 where: bonds (distance) C4'-P energy: -47.944 bonds (distance) P-C4' energy: -50.353 flat angles C4'-P-C4' energy: -55.133 flat angles P-C4'-P energy: -40.261 tors. eta vs tors. theta energy: -74.047 Dist. restrs. and SS energy: 18.765 (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: 3 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -985.821933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.821933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.028971 (E_RNA) where: Base-Base interactions energy: -746.710 where: short stacking energy: -296.867 Base-Backbone interact. energy: 4.901 local terms energy: -264.219985 where: bonds (distance) C4'-P energy: -33.111 bonds (distance) P-C4' energy: -44.585 flat angles C4'-P-C4' energy: -59.997 flat angles P-C4'-P energy: -33.420 tors. eta vs tors. theta energy: -93.107 Dist. restrs. and SS energy: 20.207 (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: 205 Temperature: 1.250000 Total energy: -942.781502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.781502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.042994 (E_RNA) where: Base-Base interactions energy: -709.564 where: short stacking energy: -277.306 Base-Backbone interact. energy: 10.328 local terms energy: -262.806229 where: bonds (distance) C4'-P energy: -45.338 bonds (distance) P-C4' energy: -47.059 flat angles C4'-P-C4' energy: -52.543 flat angles P-C4'-P energy: -35.704 tors. eta vs tors. theta energy: -82.162 Dist. restrs. and SS energy: 19.261 (S_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: 205 Temperature: 1.300000 Total energy: -870.972813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.972813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.615348 (E_RNA) where: Base-Base interactions energy: -656.807 where: short stacking energy: -250.127 Base-Backbone interact. energy: -0.591 local terms energy: -231.216695 where: bonds (distance) C4'-P energy: -38.978 bonds (distance) P-C4' energy: -38.747 flat angles C4'-P-C4' energy: -51.435 flat angles P-C4'-P energy: -32.410 tors. eta vs tors. theta energy: -69.646 Dist. restrs. and SS energy: 17.643 (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: 5 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -856.187311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.187311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.190088 (E_RNA) where: Base-Base interactions energy: -628.226 where: short stacking energy: -251.090 Base-Backbone interact. energy: 0.797 local terms energy: -244.760793 where: bonds (distance) C4'-P energy: -43.889 bonds (distance) P-C4' energy: -43.476 flat angles C4'-P-C4' energy: -59.417 flat angles P-C4'-P energy: -32.210 tors. eta vs tors. theta energy: -65.769 Dist. restrs. and SS energy: 16.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -1103.924342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.924342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.888648 (E_RNA) where: Base-Base interactions energy: -813.215 where: short stacking energy: -333.627 Base-Backbone interact. energy: 2.135 local terms energy: -308.808903 where: bonds (distance) C4'-P energy: -53.894 bonds (distance) P-C4' energy: -57.176 flat angles C4'-P-C4' energy: -59.763 flat angles P-C4'-P energy: -48.591 tors. eta vs tors. theta energy: -89.385 Dist. restrs. and SS energy: 15.964 (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: 4 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -1101.431226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.431226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.865919 (E_RNA) where: Base-Base interactions energy: -809.121 where: short stacking energy: -325.854 Base-Backbone interact. energy: 1.080 local terms energy: -310.825321 where: bonds (distance) C4'-P energy: -49.681 bonds (distance) P-C4' energy: -52.285 flat angles C4'-P-C4' energy: -69.099 flat angles P-C4'-P energy: -43.788 tors. eta vs tors. theta energy: -95.971 Dist. restrs. and SS energy: 17.435 (S_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: 206 Temperature: 1.000000 Total energy: -1079.812778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.812778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.567448 (E_RNA) where: Base-Base interactions energy: -781.703 where: short stacking energy: -319.029 Base-Backbone interact. energy: -0.026 local terms energy: -313.838456 where: bonds (distance) C4'-P energy: -53.647 bonds (distance) P-C4' energy: -54.152 flat angles C4'-P-C4' energy: -63.569 flat angles P-C4'-P energy: -47.143 tors. eta vs tors. theta energy: -95.328 Dist. restrs. and SS energy: 15.755 (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: 9 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -1067.172414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.172414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.479083 (E_RNA) where: Base-Base interactions energy: -782.149 where: short stacking energy: -304.723 Base-Backbone interact. energy: 5.590 local terms energy: -304.919289 where: bonds (distance) C4'-P energy: -56.185 bonds (distance) P-C4' energy: -59.398 flat angles C4'-P-C4' energy: -59.883 flat angles P-C4'-P energy: -40.472 tors. eta vs tors. theta energy: -88.982 Dist. restrs. and SS energy: 14.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -1028.070562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.070562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.934228 (E_RNA) where: Base-Base interactions energy: -753.328 where: short stacking energy: -293.331 Base-Backbone interact. energy: 4.687 local terms energy: -298.292768 where: bonds (distance) C4'-P energy: -52.500 bonds (distance) P-C4' energy: -59.502 flat angles C4'-P-C4' energy: -55.167 flat angles P-C4'-P energy: -42.172 tors. eta vs tors. theta energy: -88.952 Dist. restrs. and SS energy: 18.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -1001.254785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.254785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.885052 (E_RNA) where: Base-Base interactions energy: -771.676 where: short stacking energy: -289.075 Base-Backbone interact. energy: 5.441 local terms energy: -247.649840 where: bonds (distance) C4'-P energy: -47.110 bonds (distance) P-C4' energy: -41.586 flat angles C4'-P-C4' energy: -59.816 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -77.250 Dist. restrs. and SS energy: 12.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -964.578949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.578949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.437938 (E_RNA) where: Base-Base interactions energy: -707.443 where: short stacking energy: -279.814 Base-Backbone interact. energy: 3.488 local terms energy: -281.482763 where: bonds (distance) C4'-P energy: -46.429 bonds (distance) P-C4' energy: -57.188 flat angles C4'-P-C4' energy: -58.886 flat angles P-C4'-P energy: -40.687 tors. eta vs tors. theta energy: -78.293 Dist. restrs. and SS energy: 20.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -970.866121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.866121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.760445 (E_RNA) where: Base-Base interactions energy: -736.486 where: short stacking energy: -280.056 Base-Backbone interact. energy: 3.281 local terms energy: -261.555951 where: bonds (distance) C4'-P energy: -44.953 bonds (distance) P-C4' energy: -39.513 flat angles C4'-P-C4' energy: -55.988 flat angles P-C4'-P energy: -38.778 tors. eta vs tors. theta energy: -82.325 Dist. restrs. and SS energy: 23.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -867.962903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.962903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.305709 (E_RNA) where: Base-Base interactions energy: -644.642 where: short stacking energy: -239.031 Base-Backbone interact. energy: 4.420 local terms energy: -246.083709 where: bonds (distance) C4'-P energy: -52.846 bonds (distance) P-C4' energy: -46.546 flat angles C4'-P-C4' energy: -53.450 flat angles P-C4'-P energy: -35.088 tors. eta vs tors. theta energy: -58.154 Dist. restrs. and SS energy: 18.343 (S_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: 206 Temperature: 1.350000 Total energy: -848.522652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.522652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.664711 (E_RNA) where: Base-Base interactions energy: -641.058 where: short stacking energy: -267.097 Base-Backbone interact. energy: -1.265 local terms energy: -221.341204 where: bonds (distance) C4'-P energy: -36.981 bonds (distance) P-C4' energy: -56.433 flat angles C4'-P-C4' energy: -42.078 flat angles P-C4'-P energy: -16.807 tors. eta vs tors. theta energy: -69.043 Dist. restrs. and SS energy: 15.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -1112.501757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.501757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.219872 (E_RNA) where: Base-Base interactions energy: -812.617 where: short stacking energy: -330.220 Base-Backbone interact. energy: -1.399 local terms energy: -314.203410 where: bonds (distance) C4'-P energy: -48.594 bonds (distance) P-C4' energy: -63.540 flat angles C4'-P-C4' energy: -61.430 flat angles P-C4'-P energy: -47.655 tors. eta vs tors. theta energy: -92.984 Dist. restrs. and SS energy: 15.718 (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: 8 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -1092.720510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.720510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.488173 (E_RNA) where: Base-Base interactions energy: -799.814 where: short stacking energy: -329.209 Base-Backbone interact. energy: 0.884 local terms energy: -310.557981 where: bonds (distance) C4'-P energy: -57.436 bonds (distance) P-C4' energy: -52.040 flat angles C4'-P-C4' energy: -65.961 flat angles P-C4'-P energy: -39.641 tors. eta vs tors. theta energy: -95.479 Dist. restrs. and SS energy: 16.768 (S_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: 207 Temperature: 1.000000 Total energy: -1083.939650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.939650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.985441 (E_RNA) where: Base-Base interactions energy: -789.066 where: short stacking energy: -320.867 Base-Backbone interact. energy: 0.168 local terms energy: -315.087680 where: bonds (distance) C4'-P energy: -62.607 bonds (distance) P-C4' energy: -52.833 flat angles C4'-P-C4' energy: -57.834 flat angles P-C4'-P energy: -49.043 tors. eta vs tors. theta energy: -92.772 Dist. restrs. and SS energy: 20.046 (S_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: 207 Temperature: 1.050000 Total energy: -1056.100246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.100246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.719379 (E_RNA) where: Base-Base interactions energy: -770.884 where: short stacking energy: -306.797 Base-Backbone interact. energy: 5.376 local terms energy: -309.211833 where: bonds (distance) C4'-P energy: -55.396 bonds (distance) P-C4' energy: -54.479 flat angles C4'-P-C4' energy: -59.945 flat angles P-C4'-P energy: -43.889 tors. eta vs tors. theta energy: -95.502 Dist. restrs. and SS energy: 18.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -1023.692649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.692649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.890918 (E_RNA) where: Base-Base interactions energy: -746.236 where: short stacking energy: -306.565 Base-Backbone interact. energy: -0.084 local terms energy: -297.570595 where: bonds (distance) C4'-P energy: -49.651 bonds (distance) P-C4' energy: -54.417 flat angles C4'-P-C4' energy: -65.394 flat angles P-C4'-P energy: -42.066 tors. eta vs tors. theta energy: -86.042 Dist. restrs. and SS energy: 20.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -998.047501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.047501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.996731 (E_RNA) where: Base-Base interactions energy: -742.822 where: short stacking energy: -288.792 Base-Backbone interact. energy: 2.628 local terms energy: -270.802945 where: bonds (distance) C4'-P energy: -42.906 bonds (distance) P-C4' energy: -49.551 flat angles C4'-P-C4' energy: -54.963 flat angles P-C4'-P energy: -41.288 tors. eta vs tors. theta energy: -82.095 Dist. restrs. and SS energy: 12.949 (S_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: 207 Temperature: 1.200000 Total energy: -956.161320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.161320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.728923 (E_RNA) where: Base-Base interactions energy: -700.610 where: short stacking energy: -282.685 Base-Backbone interact. energy: -2.275 local terms energy: -273.844022 where: bonds (distance) C4'-P energy: -43.171 bonds (distance) P-C4' energy: -55.785 flat angles C4'-P-C4' energy: -60.676 flat angles P-C4'-P energy: -36.748 tors. eta vs tors. theta energy: -77.464 Dist. restrs. and SS energy: 20.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -938.703793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.703793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.343873 (E_RNA) where: Base-Base interactions energy: -705.205 where: short stacking energy: -272.369 Base-Backbone interact. energy: 4.728 local terms energy: -259.866306 where: bonds (distance) C4'-P energy: -39.087 bonds (distance) P-C4' energy: -50.166 flat angles C4'-P-C4' energy: -60.920 flat angles P-C4'-P energy: -35.063 tors. eta vs tors. theta energy: -74.629 Dist. restrs. and SS energy: 21.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -918.293085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.293085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.138944 (E_RNA) where: Base-Base interactions energy: -672.075 where: short stacking energy: -246.722 Base-Backbone interact. energy: 8.969 local terms energy: -273.032577 where: bonds (distance) C4'-P energy: -48.333 bonds (distance) P-C4' energy: -52.868 flat angles C4'-P-C4' energy: -57.996 flat angles P-C4'-P energy: -41.453 tors. eta vs tors. theta energy: -72.383 Dist. restrs. and SS energy: 17.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -897.146507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.146507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.717037 (E_RNA) where: Base-Base interactions energy: -694.276 where: short stacking energy: -265.732 Base-Backbone interact. energy: 4.947 local terms energy: -226.388635 where: bonds (distance) C4'-P energy: -33.489 bonds (distance) P-C4' energy: -42.368 flat angles C4'-P-C4' energy: -43.712 flat angles P-C4'-P energy: -35.155 tors. eta vs tors. theta energy: -71.665 Dist. restrs. and SS energy: 18.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -1118.207742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.207742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.774984 (E_RNA) where: Base-Base interactions energy: -816.031 where: short stacking energy: -337.755 Base-Backbone interact. energy: 1.143 local terms energy: -317.886357 where: bonds (distance) C4'-P energy: -55.952 bonds (distance) P-C4' energy: -55.355 flat angles C4'-P-C4' energy: -68.918 flat angles P-C4'-P energy: -49.402 tors. eta vs tors. theta energy: -88.258 Dist. restrs. and SS energy: 14.567 (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: 8 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -1093.563511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.563511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.395357 (E_RNA) where: Base-Base interactions energy: -797.899 where: short stacking energy: -320.676 Base-Backbone interact. energy: -0.433 local terms energy: -311.063968 where: bonds (distance) C4'-P energy: -51.395 bonds (distance) P-C4' energy: -61.305 flat angles C4'-P-C4' energy: -63.136 flat angles P-C4'-P energy: -44.454 tors. eta vs tors. theta energy: -90.774 Dist. restrs. and SS energy: 15.832 (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: 9 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -1080.229668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.229668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.391865 (E_RNA) where: Base-Base interactions energy: -800.254 where: short stacking energy: -320.820 Base-Backbone interact. energy: 5.680 local terms energy: -301.817470 where: bonds (distance) C4'-P energy: -53.730 bonds (distance) P-C4' energy: -53.639 flat angles C4'-P-C4' energy: -60.197 flat angles P-C4'-P energy: -42.641 tors. eta vs tors. theta energy: -91.610 Dist. restrs. and SS energy: 16.162 (S_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: -1061.970453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.970453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.883656 (E_RNA) where: Base-Base interactions energy: -770.557 where: short stacking energy: -302.617 Base-Backbone interact. energy: 4.216 local terms energy: -314.542231 where: bonds (distance) C4'-P energy: -60.605 bonds (distance) P-C4' energy: -60.918 flat angles C4'-P-C4' energy: -58.434 flat angles P-C4'-P energy: -49.213 tors. eta vs tors. theta energy: -85.372 Dist. restrs. and SS energy: 18.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -1033.895518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.895518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.190544 (E_RNA) where: Base-Base interactions energy: -746.856 where: short stacking energy: -310.120 Base-Backbone interact. energy: -0.302 local terms energy: -308.032208 where: bonds (distance) C4'-P energy: -54.194 bonds (distance) P-C4' energy: -49.283 flat angles C4'-P-C4' energy: -68.665 flat angles P-C4'-P energy: -42.415 tors. eta vs tors. theta energy: -93.475 Dist. restrs. and SS energy: 21.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -997.740874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.740874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.008243 (E_RNA) where: Base-Base interactions energy: -744.004 where: short stacking energy: -276.715 Base-Backbone interact. energy: 0.237 local terms energy: -269.241532 where: bonds (distance) C4'-P energy: -49.421 bonds (distance) P-C4' energy: -56.648 flat angles C4'-P-C4' energy: -52.409 flat angles P-C4'-P energy: -31.584 tors. eta vs tors. theta energy: -79.178 Dist. restrs. and SS energy: 15.267 (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: 3 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -960.063654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.063654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.970856 (E_RNA) where: Base-Base interactions energy: -717.345 where: short stacking energy: -277.595 Base-Backbone interact. energy: 7.034 local terms energy: -271.659801 where: bonds (distance) C4'-P energy: -48.489 bonds (distance) P-C4' energy: -46.310 flat angles C4'-P-C4' energy: -57.726 flat angles P-C4'-P energy: -39.867 tors. eta vs tors. theta energy: -79.268 Dist. restrs. and SS energy: 21.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -952.568986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.568986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.555526 (E_RNA) where: Base-Base interactions energy: -707.316 where: short stacking energy: -278.350 Base-Backbone interact. energy: 6.162 local terms energy: -273.402281 where: bonds (distance) C4'-P energy: -53.019 bonds (distance) P-C4' energy: -41.470 flat angles C4'-P-C4' energy: -58.467 flat angles P-C4'-P energy: -39.126 tors. eta vs tors. theta energy: -81.320 Dist. restrs. and SS energy: 21.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -904.453745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.453745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.408981 (E_RNA) where: Base-Base interactions energy: -641.793 where: short stacking energy: -248.393 Base-Backbone interact. energy: -0.496 local terms energy: -274.120049 where: bonds (distance) C4'-P energy: -57.408 bonds (distance) P-C4' energy: -56.947 flat angles C4'-P-C4' energy: -51.803 flat angles P-C4'-P energy: -33.844 tors. eta vs tors. theta energy: -74.117 Dist. restrs. and SS energy: 11.955 (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: 6 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -904.862861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.862861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.081789 (E_RNA) where: Base-Base interactions energy: -668.369 where: short stacking energy: -274.808 Base-Backbone interact. energy: 3.670 local terms energy: -254.382662 where: bonds (distance) C4'-P energy: -46.614 bonds (distance) P-C4' energy: -34.736 flat angles C4'-P-C4' energy: -59.030 flat angles P-C4'-P energy: -44.622 tors. eta vs tors. theta energy: -69.380 Dist. restrs. and SS energy: 14.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -1120.345402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.345402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.395261 (E_RNA) where: Base-Base interactions energy: -813.327 where: short stacking energy: -327.249 Base-Backbone interact. energy: -1.789 local terms energy: -320.279669 where: bonds (distance) C4'-P energy: -56.993 bonds (distance) P-C4' energy: -61.268 flat angles C4'-P-C4' energy: -63.177 flat angles P-C4'-P energy: -44.590 tors. eta vs tors. theta energy: -94.252 Dist. restrs. and SS energy: 15.050 (S_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: 209 Temperature: 0.950000 Total energy: -1088.532730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.532730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.802899 (E_RNA) where: Base-Base interactions energy: -775.010 where: short stacking energy: -318.717 Base-Backbone interact. energy: -0.776 local terms energy: -330.017294 where: bonds (distance) C4'-P energy: -59.063 bonds (distance) P-C4' energy: -64.537 flat angles C4'-P-C4' energy: -61.263 flat angles P-C4'-P energy: -47.610 tors. eta vs tors. theta energy: -97.544 Dist. restrs. and SS energy: 17.270 (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: 209 Temperature: 1.000000 Total energy: -1053.638831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.638831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.991963 (E_RNA) where: Base-Base interactions energy: -771.150 where: short stacking energy: -317.301 Base-Backbone interact. energy: 5.292 local terms energy: -304.133910 where: bonds (distance) C4'-P energy: -51.593 bonds (distance) P-C4' energy: -53.900 flat angles C4'-P-C4' energy: -63.561 flat angles P-C4'-P energy: -45.317 tors. eta vs tors. theta energy: -89.763 Dist. restrs. and SS energy: 16.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -1075.482278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.482278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.825588 (E_RNA) where: Base-Base interactions energy: -794.226 where: short stacking energy: -316.806 Base-Backbone interact. energy: -1.410 local terms energy: -301.189354 where: bonds (distance) C4'-P energy: -55.173 bonds (distance) P-C4' energy: -47.206 flat angles C4'-P-C4' energy: -65.874 flat angles P-C4'-P energy: -44.425 tors. eta vs tors. theta energy: -88.511 Dist. restrs. and SS energy: 21.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -1050.141538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.141538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.795700 (E_RNA) where: Base-Base interactions energy: -775.462 where: short stacking energy: -306.268 Base-Backbone interact. energy: -1.560 local terms energy: -293.773658 where: bonds (distance) C4'-P energy: -51.525 bonds (distance) P-C4' energy: -51.684 flat angles C4'-P-C4' energy: -59.037 flat angles P-C4'-P energy: -40.807 tors. eta vs tors. theta energy: -90.721 Dist. restrs. and SS energy: 20.654 (S_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: 209 Temperature: 1.150000 Total energy: -986.459619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.459619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.817242 (E_RNA) where: Base-Base interactions energy: -733.145 where: short stacking energy: -292.735 Base-Backbone interact. energy: 3.975 local terms energy: -276.646664 where: bonds (distance) C4'-P energy: -42.689 bonds (distance) P-C4' energy: -51.495 flat angles C4'-P-C4' energy: -60.105 flat angles P-C4'-P energy: -37.826 tors. eta vs tors. theta energy: -84.532 Dist. restrs. and SS energy: 19.358 (S_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: -992.822565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.822565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.590385 (E_RNA) where: Base-Base interactions energy: -742.508 where: short stacking energy: -285.440 Base-Backbone interact. energy: 4.607 local terms energy: -268.688853 where: bonds (distance) C4'-P energy: -50.065 bonds (distance) P-C4' energy: -52.526 flat angles C4'-P-C4' energy: -58.368 flat angles P-C4'-P energy: -33.904 tors. eta vs tors. theta energy: -73.826 Dist. restrs. and SS energy: 13.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -935.288197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.288197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.564249 (E_RNA) where: Base-Base interactions energy: -690.135 where: short stacking energy: -261.525 Base-Backbone interact. energy: 4.624 local terms energy: -262.053048 where: bonds (distance) C4'-P energy: -49.116 bonds (distance) P-C4' energy: -50.812 flat angles C4'-P-C4' energy: -52.526 flat angles P-C4'-P energy: -34.696 tors. eta vs tors. theta energy: -74.903 Dist. restrs. and SS energy: 12.276 (S_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: 209 Temperature: 1.300000 Total energy: -965.013887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.013887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.997395 (E_RNA) where: Base-Base interactions energy: -746.634 where: short stacking energy: -290.256 Base-Backbone interact. energy: 12.797 local terms energy: -254.160835 where: bonds (distance) C4'-P energy: -47.455 bonds (distance) P-C4' energy: -42.880 flat angles C4'-P-C4' energy: -50.634 flat angles P-C4'-P energy: -36.254 tors. eta vs tors. theta energy: -76.937 Dist. restrs. and SS energy: 22.984 (S_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: 209 Temperature: 1.350000 Total energy: -907.676706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.676706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.760508 (E_RNA) where: Base-Base interactions energy: -662.332 where: short stacking energy: -268.898 Base-Backbone interact. energy: -0.242 local terms energy: -261.186927 where: bonds (distance) C4'-P energy: -39.134 bonds (distance) P-C4' energy: -53.102 flat angles C4'-P-C4' energy: -50.789 flat angles P-C4'-P energy: -38.716 tors. eta vs tors. theta energy: -79.446 Dist. restrs. and SS energy: 16.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -1119.916010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.916010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.319171 (E_RNA) where: Base-Base interactions energy: -808.356 where: short stacking energy: -335.914 Base-Backbone interact. energy: 0.085 local terms energy: -327.047965 where: bonds (distance) C4'-P energy: -58.753 bonds (distance) P-C4' energy: -64.497 flat angles C4'-P-C4' energy: -62.335 flat angles P-C4'-P energy: -47.857 tors. eta vs tors. theta energy: -93.607 Dist. restrs. and SS energy: 15.403 (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: 8 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -1101.922651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.922651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.823710 (E_RNA) where: Base-Base interactions energy: -804.000 where: short stacking energy: -323.563 Base-Backbone interact. energy: -1.265 local terms energy: -312.559116 where: bonds (distance) C4'-P energy: -56.111 bonds (distance) P-C4' energy: -62.327 flat angles C4'-P-C4' energy: -61.730 flat angles P-C4'-P energy: -37.931 tors. eta vs tors. theta energy: -94.460 Dist. restrs. and SS energy: 15.901 (S_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: 210 Temperature: 1.000000 Total energy: -1080.094660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.094660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.544805 (E_RNA) where: Base-Base interactions energy: -790.096 where: short stacking energy: -320.623 Base-Backbone interact. energy: 1.047 local terms energy: -310.495723 where: bonds (distance) C4'-P energy: -41.623 bonds (distance) P-C4' energy: -58.123 flat angles C4'-P-C4' energy: -67.576 flat angles P-C4'-P energy: -51.563 tors. eta vs tors. theta energy: -91.610 Dist. restrs. and SS energy: 19.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -1052.965405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.965405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.827226 (E_RNA) where: Base-Base interactions energy: -766.714 where: short stacking energy: -317.960 Base-Backbone interact. energy: -0.969 local terms energy: -302.144121 where: bonds (distance) C4'-P energy: -56.919 bonds (distance) P-C4' energy: -56.379 flat angles C4'-P-C4' energy: -54.294 flat angles P-C4'-P energy: -41.477 tors. eta vs tors. theta energy: -93.076 Dist. restrs. and SS energy: 16.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -1032.034602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.034602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.198585 (E_RNA) where: Base-Base interactions energy: -762.503 where: short stacking energy: -312.631 Base-Backbone interact. energy: -0.950 local terms energy: -283.746320 where: bonds (distance) C4'-P energy: -46.150 bonds (distance) P-C4' energy: -54.331 flat angles C4'-P-C4' energy: -63.024 flat angles P-C4'-P energy: -36.633 tors. eta vs tors. theta energy: -83.609 Dist. restrs. and SS energy: 15.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -991.280671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.280671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.957289 (E_RNA) where: Base-Base interactions energy: -769.453 where: short stacking energy: -291.644 Base-Backbone interact. energy: 5.367 local terms energy: -248.870465 where: bonds (distance) C4'-P energy: -37.900 bonds (distance) P-C4' energy: -42.706 flat angles C4'-P-C4' energy: -58.195 flat angles P-C4'-P energy: -31.305 tors. eta vs tors. theta energy: -78.763 Dist. restrs. and SS energy: 21.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -972.338861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.338861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.343190 (E_RNA) where: Base-Base interactions energy: -705.205 where: short stacking energy: -287.120 Base-Backbone interact. energy: 7.238 local terms energy: -286.376258 where: bonds (distance) C4'-P energy: -49.248 bonds (distance) P-C4' energy: -50.920 flat angles C4'-P-C4' energy: -56.486 flat angles P-C4'-P energy: -51.396 tors. eta vs tors. theta energy: -78.327 Dist. restrs. and SS energy: 12.004 (S_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: 210 Temperature: 1.250000 Total energy: -949.920213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.920213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.678020 (E_RNA) where: Base-Base interactions energy: -688.748 where: short stacking energy: -253.865 Base-Backbone interact. energy: -0.473 local terms energy: -276.456977 where: bonds (distance) C4'-P energy: -41.564 bonds (distance) P-C4' energy: -58.391 flat angles C4'-P-C4' energy: -63.049 flat angles P-C4'-P energy: -38.841 tors. eta vs tors. theta energy: -74.612 Dist. restrs. and SS energy: 15.758 (S_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: 210 Temperature: 1.300000 Total energy: -918.984821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.984821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.844590 (E_RNA) where: Base-Base interactions energy: -660.667 where: short stacking energy: -256.356 Base-Backbone interact. energy: -1.033 local terms energy: -275.144679 where: bonds (distance) C4'-P energy: -50.373 bonds (distance) P-C4' energy: -50.806 flat angles C4'-P-C4' energy: -57.998 flat angles P-C4'-P energy: -36.663 tors. eta vs tors. theta energy: -79.305 Dist. restrs. and SS energy: 17.860 (S_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: -916.898252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.898252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.246652 (E_RNA) where: Base-Base interactions energy: -692.069 where: short stacking energy: -269.833 Base-Backbone interact. energy: 4.594 local terms energy: -248.771328 where: bonds (distance) C4'-P energy: -51.284 bonds (distance) P-C4' energy: -38.424 flat angles C4'-P-C4' energy: -52.890 flat angles P-C4'-P energy: -27.427 tors. eta vs tors. theta energy: -78.746 Dist. restrs. and SS energy: 19.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -1110.057721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.057721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.553063 (E_RNA) where: Base-Base interactions energy: -798.193 where: short stacking energy: -317.971 Base-Backbone interact. energy: -1.480 local terms energy: -324.880435 where: bonds (distance) C4'-P energy: -62.559 bonds (distance) P-C4' energy: -54.396 flat angles C4'-P-C4' energy: -68.657 flat angles P-C4'-P energy: -43.842 tors. eta vs tors. theta energy: -95.427 Dist. restrs. and SS energy: 14.495 (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: 8 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -1105.064212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.064212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.181403 (E_RNA) where: Base-Base interactions energy: -800.601 where: short stacking energy: -327.465 Base-Backbone interact. energy: 1.268 local terms energy: -322.848344 where: bonds (distance) C4'-P energy: -59.924 bonds (distance) P-C4' energy: -58.817 flat angles C4'-P-C4' energy: -62.547 flat angles P-C4'-P energy: -43.972 tors. eta vs tors. theta energy: -97.589 Dist. restrs. and SS energy: 17.117 (S_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: 211 Temperature: 1.000000 Total energy: -1075.974768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.974768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.063383 (E_RNA) where: Base-Base interactions energy: -793.221 where: short stacking energy: -324.342 Base-Backbone interact. energy: -1.278 local terms energy: -301.564121 where: bonds (distance) C4'-P energy: -41.211 bonds (distance) P-C4' energy: -54.378 flat angles C4'-P-C4' energy: -65.823 flat angles P-C4'-P energy: -48.860 tors. eta vs tors. theta energy: -91.291 Dist. restrs. and SS energy: 20.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -1061.647966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.647966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.949557 (E_RNA) where: Base-Base interactions energy: -778.352 where: short stacking energy: -307.204 Base-Backbone interact. energy: 3.280 local terms energy: -308.878304 where: bonds (distance) C4'-P energy: -46.768 bonds (distance) P-C4' energy: -60.786 flat angles C4'-P-C4' energy: -63.433 flat angles P-C4'-P energy: -44.620 tors. eta vs tors. theta energy: -93.273 Dist. restrs. and SS energy: 22.302 (S_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: 211 Temperature: 1.100000 Total energy: -1049.088505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.088505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.626505 (E_RNA) where: Base-Base interactions energy: -770.114 where: short stacking energy: -310.703 Base-Backbone interact. energy: 4.934 local terms energy: -301.446198 where: bonds (distance) C4'-P energy: -57.748 bonds (distance) P-C4' energy: -44.758 flat angles C4'-P-C4' energy: -60.993 flat angles P-C4'-P energy: -46.237 tors. eta vs tors. theta energy: -91.711 Dist. restrs. and SS energy: 17.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -990.943591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.943591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.379632 (E_RNA) where: Base-Base interactions energy: -740.578 where: short stacking energy: -291.753 Base-Backbone interact. energy: -1.444 local terms energy: -268.358132 where: bonds (distance) C4'-P energy: -51.492 bonds (distance) P-C4' energy: -43.381 flat angles C4'-P-C4' energy: -61.321 flat angles P-C4'-P energy: -26.086 tors. eta vs tors. theta energy: -86.078 Dist. restrs. and SS energy: 19.436 (S_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: 211 Temperature: 1.200000 Total energy: -962.393535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.393535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.149166 (E_RNA) where: Base-Base interactions energy: -711.107 where: short stacking energy: -284.707 Base-Backbone interact. energy: -1.060 local terms energy: -269.982130 where: bonds (distance) C4'-P energy: -47.655 bonds (distance) P-C4' energy: -55.228 flat angles C4'-P-C4' energy: -44.266 flat angles P-C4'-P energy: -35.844 tors. eta vs tors. theta energy: -86.989 Dist. restrs. and SS energy: 19.756 (S_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: 211 Temperature: 1.250000 Total energy: -915.914632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.914632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.002241 (E_RNA) where: Base-Base interactions energy: -687.157 where: short stacking energy: -270.847 Base-Backbone interact. energy: -0.619 local terms energy: -245.226277 where: bonds (distance) C4'-P energy: -52.376 bonds (distance) P-C4' energy: -41.861 flat angles C4'-P-C4' energy: -49.878 flat angles P-C4'-P energy: -32.613 tors. eta vs tors. theta energy: -68.499 Dist. restrs. and SS energy: 17.088 (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: 7 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -944.360980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.360980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.080868 (E_RNA) where: Base-Base interactions energy: -694.097 where: short stacking energy: -267.918 Base-Backbone interact. energy: -1.632 local terms energy: -263.351523 where: bonds (distance) C4'-P energy: -57.205 bonds (distance) P-C4' energy: -53.865 flat angles C4'-P-C4' energy: -54.350 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -71.543 Dist. restrs. and SS energy: 14.720 (S_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: -868.554161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.554161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.789132 (E_RNA) where: Base-Base interactions energy: -649.711 where: short stacking energy: -252.088 Base-Backbone interact. energy: 9.965 local terms energy: -249.042447 where: bonds (distance) C4'-P energy: -63.027 bonds (distance) P-C4' energy: -35.986 flat angles C4'-P-C4' energy: -60.465 flat angles P-C4'-P energy: -27.738 tors. eta vs tors. theta energy: -61.827 Dist. restrs. and SS energy: 20.235 (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: 1 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -1121.449041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.449041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.743659 (E_RNA) where: Base-Base interactions energy: -831.464 where: short stacking energy: -326.147 Base-Backbone interact. energy: 6.039 local terms energy: -313.319239 where: bonds (distance) C4'-P energy: -52.493 bonds (distance) P-C4' energy: -57.373 flat angles C4'-P-C4' energy: -72.049 flat angles P-C4'-P energy: -36.938 tors. eta vs tors. theta energy: -94.466 Dist. restrs. and SS energy: 17.295 (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: 8 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -1107.117543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.117543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.222293 (E_RNA) where: Base-Base interactions energy: -814.357 where: short stacking energy: -327.266 Base-Backbone interact. energy: 1.867 local terms energy: -309.732156 where: bonds (distance) C4'-P energy: -52.268 bonds (distance) P-C4' energy: -52.479 flat angles C4'-P-C4' energy: -61.882 flat angles P-C4'-P energy: -47.949 tors. eta vs tors. theta energy: -95.155 Dist. restrs. and SS energy: 15.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -1078.175511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.175511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.518726 (E_RNA) where: Base-Base interactions energy: -782.541 where: short stacking energy: -317.560 Base-Backbone interact. energy: 5.119 local terms energy: -321.095837 where: bonds (distance) C4'-P energy: -54.920 bonds (distance) P-C4' energy: -55.236 flat angles C4'-P-C4' energy: -68.373 flat angles P-C4'-P energy: -44.662 tors. eta vs tors. theta energy: -97.905 Dist. restrs. and SS energy: 20.343 (S_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: 212 Temperature: 1.050000 Total energy: -1028.440233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.440233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.749812 (E_RNA) where: Base-Base interactions energy: -760.578 where: short stacking energy: -308.730 Base-Backbone interact. energy: 4.002 local terms energy: -291.172905 where: bonds (distance) C4'-P energy: -52.756 bonds (distance) P-C4' energy: -48.815 flat angles C4'-P-C4' energy: -64.294 flat angles P-C4'-P energy: -35.556 tors. eta vs tors. theta energy: -89.752 Dist. restrs. and SS energy: 19.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -1039.535287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.535287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.530398 (E_RNA) where: Base-Base interactions energy: -765.041 where: short stacking energy: -305.184 Base-Backbone interact. energy: 3.043 local terms energy: -292.532021 where: bonds (distance) C4'-P energy: -51.430 bonds (distance) P-C4' energy: -47.724 flat angles C4'-P-C4' energy: -56.184 flat angles P-C4'-P energy: -44.884 tors. eta vs tors. theta energy: -92.310 Dist. restrs. and SS energy: 14.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -986.643102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.643102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.550682 (E_RNA) where: Base-Base interactions energy: -731.204 where: short stacking energy: -280.408 Base-Backbone interact. energy: 4.492 local terms energy: -276.839012 where: bonds (distance) C4'-P energy: -36.035 bonds (distance) P-C4' energy: -52.911 flat angles C4'-P-C4' energy: -60.989 flat angles P-C4'-P energy: -48.337 tors. eta vs tors. theta energy: -78.566 Dist. restrs. and SS energy: 16.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -982.710832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.710832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.877049 (E_RNA) where: Base-Base interactions energy: -721.860 where: short stacking energy: -283.343 Base-Backbone interact. energy: 2.517 local terms energy: -281.534690 where: bonds (distance) C4'-P energy: -48.655 bonds (distance) P-C4' energy: -49.043 flat angles C4'-P-C4' energy: -54.005 flat angles P-C4'-P energy: -38.764 tors. eta vs tors. theta energy: -91.066 Dist. restrs. and SS energy: 18.166 (S_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: 212 Temperature: 1.250000 Total energy: -904.179393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.179393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.111702 (E_RNA) where: Base-Base interactions energy: -645.494 where: short stacking energy: -247.051 Base-Backbone interact. energy: -1.486 local terms energy: -269.131303 where: bonds (distance) C4'-P energy: -46.537 bonds (distance) P-C4' energy: -67.673 flat angles C4'-P-C4' energy: -56.532 flat angles P-C4'-P energy: -31.362 tors. eta vs tors. theta energy: -67.027 Dist. restrs. and SS energy: 11.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -952.846236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.846236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.304784 (E_RNA) where: Base-Base interactions energy: -727.432 where: short stacking energy: -292.569 Base-Backbone interact. energy: 3.408 local terms energy: -244.280974 where: bonds (distance) C4'-P energy: -40.085 bonds (distance) P-C4' energy: -39.736 flat angles C4'-P-C4' energy: -51.432 flat angles P-C4'-P energy: -36.925 tors. eta vs tors. theta energy: -76.104 Dist. restrs. and SS energy: 15.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -874.942504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.942504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.021915 (E_RNA) where: Base-Base interactions energy: -656.847 where: short stacking energy: -247.168 Base-Backbone interact. energy: 0.094 local terms energy: -239.269111 where: bonds (distance) C4'-P energy: -46.724 bonds (distance) P-C4' energy: -38.270 flat angles C4'-P-C4' energy: -47.523 flat angles P-C4'-P energy: -39.321 tors. eta vs tors. theta energy: -67.432 Dist. restrs. and SS energy: 21.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -1098.832278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.832278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.070780 (E_RNA) where: Base-Base interactions energy: -809.029 where: short stacking energy: -329.829 Base-Backbone interact. energy: -0.359 local terms energy: -304.682970 where: bonds (distance) C4'-P energy: -53.469 bonds (distance) P-C4' energy: -50.934 flat angles C4'-P-C4' energy: -61.529 flat angles P-C4'-P energy: -43.212 tors. eta vs tors. theta energy: -95.538 Dist. restrs. and SS energy: 15.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -1092.900485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.900485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.597177 (E_RNA) where: Base-Base interactions energy: -803.134 where: short stacking energy: -324.883 Base-Backbone interact. energy: 6.671 local terms energy: -316.134154 where: bonds (distance) C4'-P energy: -50.870 bonds (distance) P-C4' energy: -60.668 flat angles C4'-P-C4' energy: -70.158 flat angles P-C4'-P energy: -39.979 tors. eta vs tors. theta energy: -94.459 Dist. restrs. and SS energy: 19.697 (S_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: 213 Temperature: 1.000000 Total energy: -1082.921200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.921200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.264172 (E_RNA) where: Base-Base interactions energy: -785.173 where: short stacking energy: -327.633 Base-Backbone interact. energy: -0.857 local terms energy: -313.233771 where: bonds (distance) C4'-P energy: -58.313 bonds (distance) P-C4' energy: -46.461 flat angles C4'-P-C4' energy: -59.551 flat angles P-C4'-P energy: -51.157 tors. eta vs tors. theta energy: -97.752 Dist. restrs. and SS energy: 16.343 (S_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: 213 Temperature: 1.050000 Total energy: -1055.524195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.524195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.558769 (E_RNA) where: Base-Base interactions energy: -785.341 where: short stacking energy: -315.383 Base-Backbone interact. energy: 3.974 local terms energy: -291.191156 where: bonds (distance) C4'-P energy: -45.747 bonds (distance) P-C4' energy: -55.437 flat angles C4'-P-C4' energy: -57.269 flat angles P-C4'-P energy: -42.787 tors. eta vs tors. theta energy: -89.951 Dist. restrs. and SS energy: 17.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -1041.205150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.205150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.763400 (E_RNA) where: Base-Base interactions energy: -754.380 where: short stacking energy: -300.749 Base-Backbone interact. energy: 0.014 local terms energy: -308.397447 where: bonds (distance) C4'-P energy: -57.588 bonds (distance) P-C4' energy: -58.370 flat angles C4'-P-C4' energy: -62.731 flat angles P-C4'-P energy: -43.803 tors. eta vs tors. theta energy: -85.906 Dist. restrs. and SS energy: 21.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -993.602639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.602639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.167727 (E_RNA) where: Base-Base interactions energy: -733.003 where: short stacking energy: -285.590 Base-Backbone interact. energy: 4.170 local terms energy: -280.335441 where: bonds (distance) C4'-P energy: -53.783 bonds (distance) P-C4' energy: -55.183 flat angles C4'-P-C4' energy: -55.767 flat angles P-C4'-P energy: -39.044 tors. eta vs tors. theta energy: -76.559 Dist. restrs. and SS energy: 15.565 (S_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: 213 Temperature: 1.200000 Total energy: -976.680182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.680182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.526901 (E_RNA) where: Base-Base interactions energy: -723.041 where: short stacking energy: -290.687 Base-Backbone interact. energy: 10.327 local terms energy: -281.813053 where: bonds (distance) C4'-P energy: -57.061 bonds (distance) P-C4' energy: -53.112 flat angles C4'-P-C4' energy: -47.565 flat angles P-C4'-P energy: -39.578 tors. eta vs tors. theta energy: -84.497 Dist. restrs. and SS energy: 17.847 (S_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: 213 Temperature: 1.250000 Total energy: -968.900211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.900211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.853330 (E_RNA) where: Base-Base interactions energy: -707.732 where: short stacking energy: -270.754 Base-Backbone interact. energy: 3.600 local terms energy: -281.721372 where: bonds (distance) C4'-P energy: -49.899 bonds (distance) P-C4' energy: -47.635 flat angles C4'-P-C4' energy: -64.348 flat angles P-C4'-P energy: -41.075 tors. eta vs tors. theta energy: -78.764 Dist. restrs. and SS energy: 16.953 (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: 6 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -925.480532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.480532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.783208 (E_RNA) where: Base-Base interactions energy: -685.820 where: short stacking energy: -275.176 Base-Backbone interact. energy: -0.238 local terms energy: -252.724668 where: bonds (distance) C4'-P energy: -47.839 bonds (distance) P-C4' energy: -38.663 flat angles C4'-P-C4' energy: -55.059 flat angles P-C4'-P energy: -43.356 tors. eta vs tors. theta energy: -67.808 Dist. restrs. and SS energy: 13.303 (S_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: -886.110311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.110311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.794456 (E_RNA) where: Base-Base interactions energy: -648.599 where: short stacking energy: -262.533 Base-Backbone interact. energy: -0.575 local terms energy: -255.620733 where: bonds (distance) C4'-P energy: -38.219 bonds (distance) P-C4' energy: -53.068 flat angles C4'-P-C4' energy: -53.442 flat angles P-C4'-P energy: -37.903 tors. eta vs tors. theta energy: -72.989 Dist. restrs. and SS energy: 18.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -1108.858562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.858562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.779332 (E_RNA) where: Base-Base interactions energy: -818.429 where: short stacking energy: -320.563 Base-Backbone interact. energy: 4.757 local terms energy: -317.107200 where: bonds (distance) C4'-P energy: -57.492 bonds (distance) P-C4' energy: -44.634 flat angles C4'-P-C4' energy: -66.327 flat angles P-C4'-P energy: -50.927 tors. eta vs tors. theta energy: -97.727 Dist. restrs. and SS energy: 21.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -1106.067566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.067566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.679655 (E_RNA) where: Base-Base interactions energy: -801.742 where: short stacking energy: -329.646 Base-Backbone interact. energy: -0.435 local terms energy: -322.502876 where: bonds (distance) C4'-P energy: -58.213 bonds (distance) P-C4' energy: -57.632 flat angles C4'-P-C4' energy: -68.121 flat angles P-C4'-P energy: -50.424 tors. eta vs tors. theta energy: -88.113 Dist. restrs. and SS energy: 18.612 (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: 9 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -1085.871072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.871072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.332494 (E_RNA) where: Base-Base interactions energy: -796.028 where: short stacking energy: -313.847 Base-Backbone interact. energy: 5.671 local terms energy: -311.975392 where: bonds (distance) C4'-P energy: -52.956 bonds (distance) P-C4' energy: -49.716 flat angles C4'-P-C4' energy: -66.244 flat angles P-C4'-P energy: -50.324 tors. eta vs tors. theta energy: -92.736 Dist. restrs. and SS energy: 16.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -1050.425903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.425903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.597777 (E_RNA) where: Base-Base interactions energy: -776.624 where: short stacking energy: -307.863 Base-Backbone interact. energy: 6.427 local terms energy: -293.400818 where: bonds (distance) C4'-P energy: -48.826 bonds (distance) P-C4' energy: -55.362 flat angles C4'-P-C4' energy: -55.578 flat angles P-C4'-P energy: -47.661 tors. eta vs tors. theta energy: -85.973 Dist. restrs. and SS energy: 13.172 (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: 4 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -1047.004561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.004561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.398397 (E_RNA) where: Base-Base interactions energy: -765.350 where: short stacking energy: -300.915 Base-Backbone interact. energy: 2.307 local terms energy: -304.354845 where: bonds (distance) C4'-P energy: -53.951 bonds (distance) P-C4' energy: -54.578 flat angles C4'-P-C4' energy: -65.140 flat angles P-C4'-P energy: -41.905 tors. eta vs tors. theta energy: -88.781 Dist. restrs. and SS energy: 20.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -968.950399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.950399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.752431 (E_RNA) where: Base-Base interactions energy: -718.325 where: short stacking energy: -288.981 Base-Backbone interact. energy: 7.034 local terms energy: -273.461731 where: bonds (distance) C4'-P energy: -51.193 bonds (distance) P-C4' energy: -57.453 flat angles C4'-P-C4' energy: -47.327 flat angles P-C4'-P energy: -38.549 tors. eta vs tors. theta energy: -78.940 Dist. restrs. and SS energy: 15.802 (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: 214 Temperature: 1.200000 Total energy: -1004.756160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.756160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.819966 (E_RNA) where: Base-Base interactions energy: -741.535 where: short stacking energy: -304.925 Base-Backbone interact. energy: 5.001 local terms energy: -285.286764 where: bonds (distance) C4'-P energy: -47.438 bonds (distance) P-C4' energy: -46.916 flat angles C4'-P-C4' energy: -62.741 flat angles P-C4'-P energy: -42.564 tors. eta vs tors. theta energy: -85.628 Dist. restrs. and SS energy: 17.064 (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: 3 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -968.177974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.177974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.756160 (E_RNA) where: Base-Base interactions energy: -727.764 where: short stacking energy: -283.283 Base-Backbone interact. energy: 7.645 local terms energy: -267.636926 where: bonds (distance) C4'-P energy: -42.364 bonds (distance) P-C4' energy: -51.367 flat angles C4'-P-C4' energy: -51.667 flat angles P-C4'-P energy: -40.913 tors. eta vs tors. theta energy: -81.325 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: 9, replica: 6 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -888.372978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.372978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.969667 (E_RNA) where: Base-Base interactions energy: -648.692 where: short stacking energy: -251.373 Base-Backbone interact. energy: -0.427 local terms energy: -251.850426 where: bonds (distance) C4'-P energy: -48.642 bonds (distance) P-C4' energy: -49.512 flat angles C4'-P-C4' energy: -55.786 flat angles P-C4'-P energy: -23.708 tors. eta vs tors. theta energy: -74.202 Dist. restrs. and SS energy: 12.597 (S_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: -875.149439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.149439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.015876 (E_RNA) where: Base-Base interactions energy: -657.372 where: short stacking energy: -249.718 Base-Backbone interact. energy: 6.774 local terms energy: -247.417331 where: bonds (distance) C4'-P energy: -47.561 bonds (distance) P-C4' energy: -54.399 flat angles C4'-P-C4' energy: -52.783 flat angles P-C4'-P energy: -20.690 tors. eta vs tors. theta energy: -71.985 Dist. restrs. and SS energy: 22.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -1117.135365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.135365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.165439 (E_RNA) where: Base-Base interactions energy: -809.144 where: short stacking energy: -322.455 Base-Backbone interact. energy: 5.465 local terms energy: -333.486997 where: bonds (distance) C4'-P energy: -52.305 bonds (distance) P-C4' energy: -63.472 flat angles C4'-P-C4' energy: -71.790 flat angles P-C4'-P energy: -51.843 tors. eta vs tors. theta energy: -94.078 Dist. restrs. and SS energy: 20.030 (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: 215 Temperature: 0.950000 Total energy: -1086.722087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.722087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.676166 (E_RNA) where: Base-Base interactions energy: -794.091 where: short stacking energy: -332.151 Base-Backbone interact. energy: -0.278 local terms energy: -307.307050 where: bonds (distance) C4'-P energy: -51.170 bonds (distance) P-C4' energy: -62.329 flat angles C4'-P-C4' energy: -62.389 flat angles P-C4'-P energy: -42.549 tors. eta vs tors. theta energy: -88.871 Dist. restrs. and SS energy: 14.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -1078.664798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.664798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.670192 (E_RNA) where: Base-Base interactions energy: -776.317 where: short stacking energy: -307.787 Base-Backbone interact. energy: -0.406 local terms energy: -317.946401 where: bonds (distance) C4'-P energy: -63.248 bonds (distance) P-C4' energy: -58.265 flat angles C4'-P-C4' energy: -64.870 flat angles P-C4'-P energy: -42.764 tors. eta vs tors. theta energy: -88.798 Dist. restrs. and SS energy: 16.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -1039.827207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.827207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.270846 (E_RNA) where: Base-Base interactions energy: -772.688 where: short stacking energy: -308.665 Base-Backbone interact. energy: 3.744 local terms energy: -286.326971 where: bonds (distance) C4'-P energy: -50.244 bonds (distance) P-C4' energy: -56.564 flat angles C4'-P-C4' energy: -56.680 flat angles P-C4'-P energy: -40.757 tors. eta vs tors. theta energy: -82.082 Dist. restrs. and SS energy: 15.444 (S_DIST_RNA) chem. 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: -1029.479665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.479665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.669118 (E_RNA) where: Base-Base interactions energy: -743.091 where: short stacking energy: -296.319 Base-Backbone interact. energy: 0.198 local terms energy: -302.775837 where: bonds (distance) C4'-P energy: -43.426 bonds (distance) P-C4' energy: -56.543 flat angles C4'-P-C4' energy: -66.150 flat angles P-C4'-P energy: -44.543 tors. eta vs tors. theta energy: -92.115 Dist. restrs. and SS energy: 16.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -1037.344173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.344173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.677838 (E_RNA) where: Base-Base interactions energy: -754.905 where: short stacking energy: -309.343 Base-Backbone interact. energy: -1.348 local terms energy: -297.425098 where: bonds (distance) C4'-P energy: -58.842 bonds (distance) P-C4' energy: -42.953 flat angles C4'-P-C4' energy: -64.266 flat angles P-C4'-P energy: -39.193 tors. eta vs tors. theta energy: -92.171 Dist. restrs. and SS energy: 16.334 (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: 215 Temperature: 1.200000 Total energy: -948.794617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.794617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.780578 (E_RNA) where: Base-Base interactions energy: -709.765 where: short stacking energy: -276.628 Base-Backbone interact. energy: 7.606 local terms energy: -263.621590 where: bonds (distance) C4'-P energy: -47.018 bonds (distance) P-C4' energy: -63.257 flat angles C4'-P-C4' energy: -47.263 flat angles P-C4'-P energy: -33.564 tors. eta vs tors. theta energy: -72.519 Dist. restrs. and SS energy: 16.986 (S_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: 215 Temperature: 1.250000 Total energy: -972.430700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.430700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.408352 (E_RNA) where: Base-Base interactions energy: -712.353 where: short stacking energy: -275.688 Base-Backbone interact. energy: 6.709 local terms energy: -287.764296 where: bonds (distance) C4'-P energy: -53.406 bonds (distance) P-C4' energy: -49.827 flat angles C4'-P-C4' energy: -61.732 flat angles P-C4'-P energy: -34.776 tors. eta vs tors. theta energy: -88.023 Dist. restrs. and SS energy: 20.978 (S_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: 215 Temperature: 1.300000 Total energy: -923.209033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.209033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.344203 (E_RNA) where: Base-Base interactions energy: -669.397 where: short stacking energy: -267.985 Base-Backbone interact. energy: -1.426 local terms energy: -268.521072 where: bonds (distance) C4'-P energy: -47.092 bonds (distance) P-C4' energy: -41.869 flat angles C4'-P-C4' energy: -61.561 flat angles P-C4'-P energy: -37.333 tors. eta vs tors. theta energy: -80.667 Dist. restrs. and SS energy: 16.135 (S_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: -920.120015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.120015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.211049 (E_RNA) where: Base-Base interactions energy: -693.258 where: short stacking energy: -268.142 Base-Backbone interact. energy: 1.734 local terms energy: -244.687687 where: bonds (distance) C4'-P energy: -40.478 bonds (distance) P-C4' energy: -46.586 flat angles C4'-P-C4' energy: -47.748 flat angles P-C4'-P energy: -28.641 tors. eta vs tors. theta energy: -81.235 Dist. restrs. and SS energy: 16.091 (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: 2 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -1124.956505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.956505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.474970 (E_RNA) where: Base-Base interactions energy: -820.555 where: short stacking energy: -329.869 Base-Backbone interact. energy: 3.202 local terms energy: -325.121670 where: bonds (distance) C4'-P energy: -53.961 bonds (distance) P-C4' energy: -62.311 flat angles C4'-P-C4' energy: -66.888 flat angles P-C4'-P energy: -46.624 tors. eta vs tors. theta energy: -95.339 Dist. restrs. and SS energy: 17.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -1105.285749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.285749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.257149 (E_RNA) where: Base-Base interactions energy: -797.345 where: short stacking energy: -319.429 Base-Backbone interact. energy: -1.258 local terms energy: -319.654659 where: bonds (distance) C4'-P energy: -62.584 bonds (distance) P-C4' energy: -50.231 flat angles C4'-P-C4' energy: -69.880 flat angles P-C4'-P energy: -43.183 tors. eta vs tors. theta energy: -93.776 Dist. restrs. and SS energy: 12.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -1093.736577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.736577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.150363 (E_RNA) where: Base-Base interactions energy: -801.738 where: short stacking energy: -314.724 Base-Backbone interact. energy: 2.385 local terms energy: -309.797308 where: bonds (distance) C4'-P energy: -49.716 bonds (distance) P-C4' energy: -57.097 flat angles C4'-P-C4' energy: -69.408 flat angles P-C4'-P energy: -43.588 tors. eta vs tors. theta energy: -89.989 Dist. restrs. and SS energy: 15.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -1062.659026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.659026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.818316 (E_RNA) where: Base-Base interactions energy: -782.026 where: short stacking energy: -328.822 Base-Backbone interact. energy: 7.150 local terms energy: -305.941883 where: bonds (distance) C4'-P energy: -49.807 bonds (distance) P-C4' energy: -63.549 flat angles C4'-P-C4' energy: -62.344 flat angles P-C4'-P energy: -37.399 tors. eta vs tors. theta energy: -92.843 Dist. restrs. and SS energy: 18.159 (S_DIST_RNA) chem. 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: -1058.229282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.229282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.383432 (E_RNA) where: Base-Base interactions energy: -782.185 where: short stacking energy: -317.429 Base-Backbone interact. energy: 6.502 local terms energy: -304.700504 where: bonds (distance) C4'-P energy: -52.764 bonds (distance) P-C4' energy: -50.238 flat angles C4'-P-C4' energy: -59.931 flat angles P-C4'-P energy: -47.340 tors. eta vs tors. theta energy: -94.427 Dist. restrs. and SS energy: 22.154 (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: 216 Temperature: 1.150000 Total energy: -1014.730382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.730382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.866614 (E_RNA) where: Base-Base interactions energy: -741.621 where: short stacking energy: -289.678 Base-Backbone interact. energy: 4.554 local terms energy: -288.800424 where: bonds (distance) C4'-P energy: -47.888 bonds (distance) P-C4' energy: -53.101 flat angles C4'-P-C4' energy: -52.233 flat angles P-C4'-P energy: -48.189 tors. eta vs tors. theta energy: -87.390 Dist. restrs. and SS energy: 11.136 (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: 3 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -1000.530798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.530798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.311500 (E_RNA) where: Base-Base interactions energy: -753.367 where: short stacking energy: -292.976 Base-Backbone interact. energy: 5.406 local terms energy: -270.349923 where: bonds (distance) C4'-P energy: -46.660 bonds (distance) P-C4' energy: -49.151 flat angles C4'-P-C4' energy: -53.017 flat angles P-C4'-P energy: -32.150 tors. eta vs tors. theta energy: -89.372 Dist. restrs. and SS energy: 17.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -915.942066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.942066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.323252 (E_RNA) where: Base-Base interactions energy: -681.513 where: short stacking energy: -268.241 Base-Backbone interact. energy: 8.169 local terms energy: -257.978825 where: bonds (distance) C4'-P energy: -54.243 bonds (distance) P-C4' energy: -48.184 flat angles C4'-P-C4' energy: -51.976 flat angles P-C4'-P energy: -28.165 tors. eta vs tors. theta energy: -75.411 Dist. restrs. and SS energy: 15.381 (S_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: -940.183085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.183085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.269736 (E_RNA) where: Base-Base interactions energy: -695.720 where: short stacking energy: -267.400 Base-Backbone interact. energy: -1.916 local terms energy: -260.633376 where: bonds (distance) C4'-P energy: -38.211 bonds (distance) P-C4' energy: -48.217 flat angles C4'-P-C4' energy: -60.311 flat angles P-C4'-P energy: -38.526 tors. eta vs tors. theta energy: -75.369 Dist. restrs. and SS energy: 18.087 (S_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: 216 Temperature: 1.350000 Total energy: -916.261917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.261917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.024962 (E_RNA) where: Base-Base interactions energy: -706.026 where: short stacking energy: -270.505 Base-Backbone interact. energy: -1.347 local terms energy: -223.652112 where: bonds (distance) C4'-P energy: -29.747 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -57.939 flat angles P-C4'-P energy: -27.411 tors. eta vs tors. theta energy: -78.688 Dist. restrs. and SS energy: 14.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -1113.283630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.283630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.358551 (E_RNA) where: Base-Base interactions energy: -834.580 where: short stacking energy: -334.201 Base-Backbone interact. energy: 5.476 local terms energy: -304.254305 where: bonds (distance) C4'-P energy: -49.696 bonds (distance) P-C4' energy: -59.365 flat angles C4'-P-C4' energy: -58.800 flat angles P-C4'-P energy: -42.117 tors. eta vs tors. theta energy: -94.276 Dist. restrs. and SS energy: 20.075 (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: 217 Temperature: 0.950000 Total energy: -1098.072301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.072301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.869308 (E_RNA) where: Base-Base interactions energy: -802.220 where: short stacking energy: -319.249 Base-Backbone interact. energy: -0.895 local terms energy: -312.754289 where: bonds (distance) C4'-P energy: -48.443 bonds (distance) P-C4' energy: -59.682 flat angles C4'-P-C4' energy: -63.540 flat angles P-C4'-P energy: -47.360 tors. eta vs tors. theta energy: -93.729 Dist. restrs. and SS energy: 17.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -1075.520008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.520008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.585879 (E_RNA) where: Base-Base interactions energy: -780.894 where: short stacking energy: -301.059 Base-Backbone interact. energy: 5.068 local terms energy: -315.759703 where: bonds (distance) C4'-P energy: -53.827 bonds (distance) P-C4' energy: -56.626 flat angles C4'-P-C4' energy: -63.139 flat angles P-C4'-P energy: -51.111 tors. eta vs tors. theta energy: -91.058 Dist. restrs. and SS energy: 16.066 (S_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: 217 Temperature: 1.050000 Total energy: -1085.496394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.496394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.911327 (E_RNA) where: Base-Base interactions energy: -798.978 where: short stacking energy: -324.477 Base-Backbone interact. energy: 5.152 local terms energy: -309.086087 where: bonds (distance) C4'-P energy: -55.369 bonds (distance) P-C4' energy: -51.751 flat angles C4'-P-C4' energy: -59.643 flat angles P-C4'-P energy: -44.311 tors. eta vs tors. theta energy: -98.012 Dist. restrs. and SS energy: 17.415 (S_DIST_RNA) chem. 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: -1024.998228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.998228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.886014 (E_RNA) where: Base-Base interactions energy: -757.260 where: short stacking energy: -290.538 Base-Backbone interact. energy: -1.816 local terms energy: -287.809997 where: bonds (distance) C4'-P energy: -54.648 bonds (distance) P-C4' energy: -50.552 flat angles C4'-P-C4' energy: -60.807 flat angles P-C4'-P energy: -34.493 tors. eta vs tors. theta energy: -87.309 Dist. restrs. and SS energy: 21.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -1008.992835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.992835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.042539 (E_RNA) where: Base-Base interactions energy: -733.563 where: short stacking energy: -297.080 Base-Backbone interact. energy: 5.003 local terms energy: -296.482123 where: bonds (distance) C4'-P energy: -53.290 bonds (distance) P-C4' energy: -55.382 flat angles C4'-P-C4' energy: -59.694 flat angles P-C4'-P energy: -47.479 tors. eta vs tors. theta energy: -80.637 Dist. restrs. and SS energy: 16.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -1006.784071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.784071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.639432 (E_RNA) where: Base-Base interactions energy: -753.529 where: short stacking energy: -300.608 Base-Backbone interact. energy: 5.284 local terms energy: -278.394554 where: bonds (distance) C4'-P energy: -42.935 bonds (distance) P-C4' energy: -58.663 flat angles C4'-P-C4' energy: -56.691 flat angles P-C4'-P energy: -31.955 tors. eta vs tors. theta energy: -88.150 Dist. restrs. and SS energy: 19.855 (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: 10 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -949.507340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.507340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.102856 (E_RNA) where: Base-Base interactions energy: -700.661 where: short stacking energy: -279.697 Base-Backbone interact. energy: 0.385 local terms energy: -265.826975 where: bonds (distance) C4'-P energy: -45.882 bonds (distance) P-C4' energy: -52.245 flat angles C4'-P-C4' energy: -56.178 flat angles P-C4'-P energy: -29.408 tors. eta vs tors. theta energy: -82.114 Dist. restrs. and SS energy: 16.596 (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: 5 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -908.990519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.990519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.755891 (E_RNA) where: Base-Base interactions energy: -680.449 where: short stacking energy: -260.585 Base-Backbone interact. energy: 7.643 local terms energy: -252.948985 where: bonds (distance) C4'-P energy: -44.495 bonds (distance) P-C4' energy: -38.174 flat angles C4'-P-C4' energy: -56.922 flat angles P-C4'-P energy: -40.316 tors. eta vs tors. theta energy: -73.042 Dist. restrs. and SS energy: 16.765 (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: 6 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -883.203898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.203898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.303850 (E_RNA) where: Base-Base interactions energy: -655.624 where: short stacking energy: -255.541 Base-Backbone interact. energy: 1.253 local terms energy: -241.932973 where: bonds (distance) C4'-P energy: -47.383 bonds (distance) P-C4' energy: -47.296 flat angles C4'-P-C4' energy: -53.745 flat angles P-C4'-P energy: -27.474 tors. eta vs tors. theta energy: -66.035 Dist. restrs. and SS energy: 13.100 (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: 2 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -1151.527911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1151.527911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1171.318862 (E_RNA) where: Base-Base interactions energy: -851.082 where: short stacking energy: -345.694 Base-Backbone interact. energy: 8.940 local terms energy: -329.176204 where: bonds (distance) C4'-P energy: -60.673 bonds (distance) P-C4' energy: -59.640 flat angles C4'-P-C4' energy: -65.675 flat angles P-C4'-P energy: -49.983 tors. eta vs tors. theta energy: -93.205 Dist. restrs. and SS energy: 19.791 (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: 1 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -1078.803504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.803504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.862577 (E_RNA) where: Base-Base interactions energy: -783.577 where: short stacking energy: -313.957 Base-Backbone interact. energy: -1.747 local terms energy: -308.539114 where: bonds (distance) C4'-P energy: -52.313 bonds (distance) P-C4' energy: -58.690 flat angles C4'-P-C4' energy: -63.071 flat angles P-C4'-P energy: -48.431 tors. eta vs tors. theta energy: -86.034 Dist. restrs. and SS energy: 15.059 (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: 9 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -1081.678565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.678565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.680337 (E_RNA) where: Base-Base interactions energy: -800.723 where: short stacking energy: -321.678 Base-Backbone interact. energy: 5.438 local terms energy: -303.394712 where: bonds (distance) C4'-P energy: -53.728 bonds (distance) P-C4' energy: -53.354 flat angles C4'-P-C4' energy: -63.793 flat angles P-C4'-P energy: -40.513 tors. eta vs tors. theta energy: -92.006 Dist. restrs. and SS energy: 17.002 (S_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: 218 Temperature: 1.050000 Total energy: -1063.826153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.826153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.731085 (E_RNA) where: Base-Base interactions energy: -791.470 where: short stacking energy: -325.436 Base-Backbone interact. energy: 5.406 local terms energy: -293.667372 where: bonds (distance) C4'-P energy: -52.794 bonds (distance) P-C4' energy: -50.839 flat angles C4'-P-C4' energy: -63.819 flat angles P-C4'-P energy: -36.200 tors. eta vs tors. theta energy: -90.016 Dist. restrs. and SS energy: 15.905 (S_DIST_RNA) chem. 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: -992.815554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.815554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.482770 (E_RNA) where: Base-Base interactions energy: -727.243 where: short stacking energy: -286.558 Base-Backbone interact. energy: 4.704 local terms energy: -289.943532 where: bonds (distance) C4'-P energy: -55.637 bonds (distance) P-C4' energy: -47.448 flat angles C4'-P-C4' energy: -62.702 flat angles P-C4'-P energy: -41.658 tors. eta vs tors. theta energy: -82.498 Dist. restrs. and SS energy: 19.667 (S_DIST_RNA) chem. 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: -1014.486634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.486634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.027750 (E_RNA) where: Base-Base interactions energy: -753.308 where: short stacking energy: -296.704 Base-Backbone interact. energy: 4.965 local terms energy: -284.684110 where: bonds (distance) C4'-P energy: -41.184 bonds (distance) P-C4' energy: -61.034 flat angles C4'-P-C4' energy: -67.220 flat angles P-C4'-P energy: -28.010 tors. eta vs tors. theta energy: -87.236 Dist. restrs. and SS energy: 18.541 (S_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: 218 Temperature: 1.200000 Total energy: -998.322428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.322428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.715972 (E_RNA) where: Base-Base interactions energy: -740.185 where: short stacking energy: -283.646 Base-Backbone interact. energy: 0.627 local terms energy: -283.158375 where: bonds (distance) C4'-P energy: -42.652 bonds (distance) P-C4' energy: -47.133 flat angles C4'-P-C4' energy: -64.912 flat angles P-C4'-P energy: -38.132 tors. eta vs tors. theta energy: -90.329 Dist. restrs. and SS energy: 24.394 (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: 10 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -948.501780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.501780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.852387 (E_RNA) where: Base-Base interactions energy: -690.019 where: short stacking energy: -273.725 Base-Backbone interact. energy: -1.242 local terms energy: -275.591844 where: bonds (distance) C4'-P energy: -51.574 bonds (distance) P-C4' energy: -53.516 flat angles C4'-P-C4' energy: -54.696 flat angles P-C4'-P energy: -34.543 tors. eta vs tors. theta energy: -81.263 Dist. restrs. and SS energy: 18.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -935.260511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.260511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.168340 (E_RNA) where: Base-Base interactions energy: -680.669 where: short stacking energy: -270.614 Base-Backbone interact. energy: 4.227 local terms energy: -273.725947 where: bonds (distance) C4'-P energy: -54.839 bonds (distance) P-C4' energy: -40.666 flat angles C4'-P-C4' energy: -63.242 flat angles P-C4'-P energy: -34.331 tors. eta vs tors. theta energy: -80.649 Dist. restrs. and SS energy: 14.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -856.447426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.447426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.605913 (E_RNA) where: Base-Base interactions energy: -606.587 where: short stacking energy: -234.542 Base-Backbone interact. energy: 0.205 local terms energy: -269.224477 where: bonds (distance) C4'-P energy: -55.236 bonds (distance) P-C4' energy: -55.262 flat angles C4'-P-C4' energy: -57.468 flat angles P-C4'-P energy: -36.652 tors. eta vs tors. theta energy: -64.606 Dist. restrs. and SS energy: 19.158 (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: 2 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -1128.135710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.135710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.920095 (E_RNA) where: Base-Base interactions energy: -830.250 where: short stacking energy: -331.904 Base-Backbone interact. energy: -1.976 local terms energy: -315.694078 where: bonds (distance) C4'-P energy: -50.616 bonds (distance) P-C4' energy: -57.695 flat angles C4'-P-C4' energy: -64.526 flat angles P-C4'-P energy: -44.935 tors. eta vs tors. theta energy: -97.921 Dist. restrs. and SS energy: 19.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -1104.830168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.830168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.019253 (E_RNA) where: Base-Base interactions energy: -814.424 where: short stacking energy: -327.742 Base-Backbone interact. energy: -0.442 local terms energy: -306.152537 where: bonds (distance) C4'-P energy: -58.225 bonds (distance) P-C4' energy: -47.545 flat angles C4'-P-C4' energy: -62.217 flat angles P-C4'-P energy: -43.276 tors. eta vs tors. theta energy: -94.889 Dist. restrs. and SS energy: 16.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -1089.446006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.446006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.703180 (E_RNA) where: Base-Base interactions energy: -790.759 where: short stacking energy: -330.548 Base-Backbone interact. energy: -2.335 local terms energy: -310.609337 where: bonds (distance) C4'-P energy: -58.415 bonds (distance) P-C4' energy: -50.499 flat angles C4'-P-C4' energy: -62.280 flat angles P-C4'-P energy: -44.371 tors. eta vs tors. theta energy: -95.044 Dist. restrs. and SS energy: 14.257 (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: 8 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -1053.072304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.072304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.642289 (E_RNA) where: Base-Base interactions energy: -789.125 where: short stacking energy: -310.300 Base-Backbone interact. energy: 5.480 local terms energy: -285.996920 where: bonds (distance) C4'-P energy: -45.262 bonds (distance) P-C4' energy: -51.533 flat angles C4'-P-C4' energy: -51.191 flat angles P-C4'-P energy: -48.453 tors. eta vs tors. theta energy: -89.557 Dist. restrs. and SS energy: 16.570 (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: 4 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -1019.283170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.283170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.679361 (E_RNA) where: Base-Base interactions energy: -758.303 where: short stacking energy: -296.984 Base-Backbone interact. energy: 2.799 local terms energy: -284.175982 where: bonds (distance) C4'-P energy: -40.153 bonds (distance) P-C4' energy: -56.125 flat angles C4'-P-C4' energy: -57.330 flat angles P-C4'-P energy: -41.904 tors. eta vs tors. theta energy: -88.664 Dist. restrs. and SS energy: 20.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -1026.085943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.085943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.465291 (E_RNA) where: Base-Base interactions energy: -771.189 where: short stacking energy: -294.978 Base-Backbone interact. energy: 4.405 local terms energy: -278.681200 where: bonds (distance) C4'-P energy: -57.383 bonds (distance) P-C4' energy: -46.340 flat angles C4'-P-C4' energy: -46.239 flat angles P-C4'-P energy: -41.623 tors. eta vs tors. theta energy: -87.096 Dist. restrs. and SS energy: 19.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -961.695307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.695307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.775514 (E_RNA) where: Base-Base interactions energy: -722.040 where: short stacking energy: -277.974 Base-Backbone interact. energy: 5.019 local terms energy: -261.754184 where: bonds (distance) C4'-P energy: -46.384 bonds (distance) P-C4' energy: -47.745 flat angles C4'-P-C4' energy: -58.504 flat angles P-C4'-P energy: -33.022 tors. eta vs tors. theta energy: -76.098 Dist. restrs. and SS energy: 17.080 (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: 10 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -965.380953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.380953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.320773 (E_RNA) where: Base-Base interactions energy: -722.229 where: short stacking energy: -274.728 Base-Backbone interact. energy: -0.416 local terms energy: -258.675577 where: bonds (distance) C4'-P energy: -45.313 bonds (distance) P-C4' energy: -39.239 flat angles C4'-P-C4' energy: -57.162 flat angles P-C4'-P energy: -35.080 tors. eta vs tors. theta energy: -81.881 Dist. restrs. and SS energy: 15.940 (S_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: -931.106185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.106185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.980955 (E_RNA) where: Base-Base interactions energy: -699.587 where: short stacking energy: -272.694 Base-Backbone interact. energy: 2.715 local terms energy: -251.108546 where: bonds (distance) C4'-P energy: -28.846 bonds (distance) P-C4' energy: -40.059 flat angles C4'-P-C4' energy: -59.101 flat angles P-C4'-P energy: -45.257 tors. eta vs tors. theta energy: -77.846 Dist. restrs. and SS energy: 16.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -872.329579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.329579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.406887 (E_RNA) where: Base-Base interactions energy: -652.595 where: short stacking energy: -251.020 Base-Backbone interact. energy: -1.556 local terms energy: -233.255760 where: bonds (distance) C4'-P energy: -46.342 bonds (distance) P-C4' energy: -41.625 flat angles C4'-P-C4' energy: -50.037 flat angles P-C4'-P energy: -29.053 tors. eta vs tors. theta energy: -66.199 Dist. restrs. and SS energy: 15.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -1118.068054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.068054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.920757 (E_RNA) where: Base-Base interactions energy: -809.372 where: short stacking energy: -327.551 Base-Backbone interact. energy: -0.724 local terms energy: -329.825058 where: bonds (distance) C4'-P energy: -57.966 bonds (distance) P-C4' energy: -50.443 flat angles C4'-P-C4' energy: -72.457 flat angles P-C4'-P energy: -51.934 tors. eta vs tors. theta energy: -97.025 Dist. restrs. and SS energy: 21.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -1106.749179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.749179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.998683 (E_RNA) where: Base-Base interactions energy: -804.271 where: short stacking energy: -318.454 Base-Backbone interact. energy: 4.785 local terms energy: -324.513348 where: bonds (distance) C4'-P energy: -57.120 bonds (distance) P-C4' energy: -54.160 flat angles C4'-P-C4' energy: -71.518 flat angles P-C4'-P energy: -45.347 tors. eta vs tors. theta energy: -96.369 Dist. restrs. and SS energy: 17.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -1077.201466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.201466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.183694 (E_RNA) where: Base-Base interactions energy: -777.241 where: short stacking energy: -321.815 Base-Backbone interact. energy: -0.868 local terms energy: -313.074149 where: bonds (distance) C4'-P energy: -59.408 bonds (distance) P-C4' energy: -59.588 flat angles C4'-P-C4' energy: -61.130 flat angles P-C4'-P energy: -46.001 tors. eta vs tors. theta energy: -86.947 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: 4, replica: 8 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -1049.807164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.807164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.643257 (E_RNA) where: Base-Base interactions energy: -770.992 where: short stacking energy: -326.383 Base-Backbone interact. energy: 6.470 local terms energy: -302.121615 where: bonds (distance) C4'-P energy: -42.171 bonds (distance) P-C4' energy: -56.597 flat angles C4'-P-C4' energy: -63.636 flat angles P-C4'-P energy: -50.871 tors. eta vs tors. theta energy: -88.847 Dist. restrs. and SS energy: 16.836 (S_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: 220 Temperature: 1.100000 Total energy: -1058.390934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.390934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.868208 (E_RNA) where: Base-Base interactions energy: -791.263 where: short stacking energy: -316.166 Base-Backbone interact. energy: 4.704 local terms energy: -295.309110 where: bonds (distance) C4'-P energy: -42.907 bonds (distance) P-C4' energy: -55.126 flat angles C4'-P-C4' energy: -58.427 flat angles P-C4'-P energy: -47.771 tors. eta vs tors. theta energy: -91.078 Dist. restrs. and SS energy: 23.477 (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: 4 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -1025.846142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.846142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.893247 (E_RNA) where: Base-Base interactions energy: -778.943 where: short stacking energy: -303.727 Base-Backbone interact. energy: 5.665 local terms energy: -272.615206 where: bonds (distance) C4'-P energy: -38.927 bonds (distance) P-C4' energy: -53.490 flat angles C4'-P-C4' energy: -58.747 flat angles P-C4'-P energy: -36.368 tors. eta vs tors. theta energy: -85.083 Dist. restrs. and SS energy: 20.047 (S_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: 220 Temperature: 1.200000 Total energy: -965.644737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.644737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.508900 (E_RNA) where: Base-Base interactions energy: -710.490 where: short stacking energy: -283.419 Base-Backbone interact. energy: -1.732 local terms energy: -267.286830 where: bonds (distance) C4'-P energy: -43.549 bonds (distance) P-C4' energy: -48.959 flat angles C4'-P-C4' energy: -56.666 flat angles P-C4'-P energy: -36.508 tors. eta vs tors. theta energy: -81.605 Dist. restrs. and SS energy: 13.864 (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: 220 Temperature: 1.250000 Total energy: -954.463872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.463872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.145872 (E_RNA) where: Base-Base interactions energy: -713.630 where: short stacking energy: -283.412 Base-Backbone interact. energy: 3.976 local terms energy: -261.491364 where: bonds (distance) C4'-P energy: -49.754 bonds (distance) P-C4' energy: -35.886 flat angles C4'-P-C4' energy: -65.421 flat angles P-C4'-P energy: -31.543 tors. eta vs tors. theta energy: -78.887 Dist. restrs. and SS energy: 16.682 (S_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: -941.228504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.228504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.902925 (E_RNA) where: Base-Base interactions energy: -686.496 where: short stacking energy: -265.102 Base-Backbone interact. energy: -1.483 local terms energy: -266.924629 where: bonds (distance) C4'-P energy: -48.801 bonds (distance) P-C4' energy: -51.267 flat angles C4'-P-C4' energy: -56.771 flat angles P-C4'-P energy: -35.037 tors. eta vs tors. theta energy: -75.048 Dist. restrs. and SS energy: 13.674 (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: 220 Temperature: 1.350000 Total energy: -893.614899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.614899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.699597 (E_RNA) where: Base-Base interactions energy: -667.151 where: short stacking energy: -261.109 Base-Backbone interact. energy: -1.142 local terms energy: -238.406512 where: bonds (distance) C4'-P energy: -37.697 bonds (distance) P-C4' energy: -50.768 flat angles C4'-P-C4' energy: -50.249 flat angles P-C4'-P energy: -24.277 tors. eta vs tors. theta energy: -75.415 Dist. restrs. and SS energy: 13.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -1123.688845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.688845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.969311 (E_RNA) where: Base-Base interactions energy: -824.929 where: short stacking energy: -344.905 Base-Backbone interact. energy: -2.408 local terms energy: -316.632067 where: bonds (distance) C4'-P energy: -59.381 bonds (distance) P-C4' energy: -48.344 flat angles C4'-P-C4' energy: -67.860 flat angles P-C4'-P energy: -45.463 tors. eta vs tors. theta energy: -95.584 Dist. restrs. and SS energy: 20.280 (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: 1 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -1087.711717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.711717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.535861 (E_RNA) where: Base-Base interactions energy: -801.040 where: short stacking energy: -325.536 Base-Backbone interact. energy: -0.327 local terms energy: -304.168027 where: bonds (distance) C4'-P energy: -51.353 bonds (distance) P-C4' energy: -58.024 flat angles C4'-P-C4' energy: -58.406 flat angles P-C4'-P energy: -45.818 tors. eta vs tors. theta energy: -90.566 Dist. restrs. and SS energy: 17.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -1093.618763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.618763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.532473 (E_RNA) where: Base-Base interactions energy: -793.970 where: short stacking energy: -323.290 Base-Backbone interact. energy: 4.283 local terms energy: -321.845988 where: bonds (distance) C4'-P energy: -53.817 bonds (distance) P-C4' energy: -59.898 flat angles C4'-P-C4' energy: -68.536 flat angles P-C4'-P energy: -45.830 tors. eta vs tors. theta energy: -93.766 Dist. restrs. and SS energy: 17.914 (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: 221 Temperature: 1.050000 Total energy: -1046.453113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.453113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.914295 (E_RNA) where: Base-Base interactions energy: -786.909 where: short stacking energy: -311.946 Base-Backbone interact. energy: -1.151 local terms energy: -276.854449 where: bonds (distance) C4'-P energy: -45.121 bonds (distance) P-C4' energy: -48.267 flat angles C4'-P-C4' energy: -56.934 flat angles P-C4'-P energy: -43.955 tors. eta vs tors. theta energy: -82.577 Dist. restrs. and SS energy: 18.461 (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: 8 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -1036.513694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.513694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.643527 (E_RNA) where: Base-Base interactions energy: -763.734 where: short stacking energy: -307.532 Base-Backbone interact. energy: 7.540 local terms energy: -297.449406 where: bonds (distance) C4'-P energy: -54.785 bonds (distance) P-C4' energy: -55.199 flat angles C4'-P-C4' energy: -56.737 flat angles P-C4'-P energy: -40.063 tors. eta vs tors. theta energy: -90.665 Dist. restrs. and SS energy: 17.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -999.911656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.911656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.995100 (E_RNA) where: Base-Base interactions energy: -735.195 where: short stacking energy: -275.273 Base-Backbone interact. energy: -0.485 local terms energy: -282.314902 where: bonds (distance) C4'-P energy: -57.059 bonds (distance) P-C4' energy: -44.224 flat angles C4'-P-C4' energy: -62.134 flat angles P-C4'-P energy: -32.590 tors. eta vs tors. theta energy: -86.307 Dist. restrs. and SS energy: 18.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -955.832663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.832663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.455210 (E_RNA) where: Base-Base interactions energy: -702.965 where: short stacking energy: -290.729 Base-Backbone interact. energy: -0.890 local terms energy: -266.600293 where: bonds (distance) C4'-P energy: -43.928 bonds (distance) P-C4' energy: -37.339 flat angles C4'-P-C4' energy: -66.863 flat angles P-C4'-P energy: -36.885 tors. eta vs tors. theta energy: -81.585 Dist. restrs. and SS energy: 14.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -902.907376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.907376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.547057 (E_RNA) where: Base-Base interactions energy: -647.613 where: short stacking energy: -249.092 Base-Backbone interact. energy: -0.535 local terms energy: -267.399741 where: bonds (distance) C4'-P energy: -48.348 bonds (distance) P-C4' energy: -51.593 flat angles C4'-P-C4' energy: -58.677 flat angles P-C4'-P energy: -40.712 tors. eta vs tors. theta energy: -68.071 Dist. restrs. and SS energy: 12.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -911.524313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.524313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.330924 (E_RNA) where: Base-Base interactions energy: -694.093 where: short stacking energy: -280.778 Base-Backbone interact. energy: 3.792 local terms energy: -237.030268 where: bonds (distance) C4'-P energy: -41.102 bonds (distance) P-C4' energy: -46.081 flat angles C4'-P-C4' energy: -49.955 flat angles P-C4'-P energy: -29.260 tors. eta vs tors. theta energy: -70.632 Dist. restrs. and SS energy: 15.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -895.911466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.911466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.203287 (E_RNA) where: Base-Base interactions energy: -653.846 where: short stacking energy: -253.925 Base-Backbone interact. energy: 2.373 local terms energy: -259.729974 where: bonds (distance) C4'-P energy: -39.009 bonds (distance) P-C4' energy: -55.191 flat angles C4'-P-C4' energy: -59.826 flat angles P-C4'-P energy: -33.431 tors. eta vs tors. theta energy: -72.274 Dist. restrs. and SS energy: 15.292 (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: 1 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -1116.407876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.407876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.217253 (E_RNA) where: Base-Base interactions energy: -820.018 where: short stacking energy: -340.799 Base-Backbone interact. energy: 4.879 local terms energy: -317.078201 where: bonds (distance) C4'-P energy: -45.522 bonds (distance) P-C4' energy: -59.279 flat angles C4'-P-C4' energy: -69.746 flat angles P-C4'-P energy: -50.439 tors. eta vs tors. theta energy: -92.093 Dist. restrs. and SS energy: 15.809 (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: 2 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -1109.858533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.858533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.265388 (E_RNA) where: Base-Base interactions energy: -814.512 where: short stacking energy: -323.839 Base-Backbone interact. energy: -0.584 local terms energy: -316.169654 where: bonds (distance) C4'-P energy: -54.354 bonds (distance) P-C4' energy: -60.378 flat angles C4'-P-C4' energy: -62.355 flat angles P-C4'-P energy: -44.702 tors. eta vs tors. theta energy: -94.381 Dist. restrs. and SS energy: 21.407 (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: 3 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -1085.532345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.532345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.953689 (E_RNA) where: Base-Base interactions energy: -800.510 where: short stacking energy: -319.743 Base-Backbone interact. energy: 8.614 local terms energy: -313.058041 where: bonds (distance) C4'-P energy: -46.926 bonds (distance) P-C4' energy: -60.859 flat angles C4'-P-C4' energy: -63.939 flat angles P-C4'-P energy: -50.334 tors. eta vs tors. theta energy: -91.001 Dist. restrs. and SS energy: 19.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -1026.548203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.548203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.283725 (E_RNA) where: Base-Base interactions energy: -747.017 where: short stacking energy: -299.782 Base-Backbone interact. energy: -1.534 local terms energy: -294.732677 where: bonds (distance) C4'-P energy: -61.314 bonds (distance) P-C4' energy: -51.736 flat angles C4'-P-C4' energy: -61.550 flat angles P-C4'-P energy: -39.248 tors. eta vs tors. theta energy: -80.885 Dist. restrs. and SS energy: 16.736 (S_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: 222 Temperature: 1.100000 Total energy: -1025.361245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.361245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.611324 (E_RNA) where: Base-Base interactions energy: -777.131 where: short stacking energy: -313.822 Base-Backbone interact. energy: 6.527 local terms energy: -274.007402 where: bonds (distance) C4'-P energy: -40.662 bonds (distance) P-C4' energy: -50.404 flat angles C4'-P-C4' energy: -61.439 flat angles P-C4'-P energy: -39.948 tors. eta vs tors. theta energy: -81.553 Dist. restrs. and SS energy: 19.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -1018.965458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.965458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.826875 (E_RNA) where: Base-Base interactions energy: -750.442 where: short stacking energy: -295.690 Base-Backbone interact. energy: 4.921 local terms energy: -293.305852 where: bonds (distance) C4'-P energy: -59.963 bonds (distance) P-C4' energy: -56.291 flat angles C4'-P-C4' energy: -60.434 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -90.685 Dist. restrs. and SS energy: 19.861 (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: 10 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -960.742295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.742295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.802858 (E_RNA) where: Base-Base interactions energy: -698.656 where: short stacking energy: -294.186 Base-Backbone interact. energy: -1.123 local terms energy: -276.023947 where: bonds (distance) C4'-P energy: -42.544 bonds (distance) P-C4' energy: -53.956 flat angles C4'-P-C4' energy: -63.003 flat angles P-C4'-P energy: -32.466 tors. eta vs tors. theta energy: -84.056 Dist. restrs. and SS energy: 15.061 (S_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: -903.969322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.969322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.314824 (E_RNA) where: Base-Base interactions energy: -653.464 where: short stacking energy: -262.909 Base-Backbone interact. energy: -1.092 local terms energy: -260.759613 where: bonds (distance) C4'-P energy: -35.862 bonds (distance) P-C4' energy: -54.430 flat angles C4'-P-C4' energy: -64.475 flat angles P-C4'-P energy: -38.431 tors. eta vs tors. theta energy: -67.561 Dist. restrs. and SS energy: 11.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -907.787306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.787306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.787793 (E_RNA) where: Base-Base interactions energy: -667.989 where: short stacking energy: -246.749 Base-Backbone interact. energy: -0.281 local terms energy: -253.517635 where: bonds (distance) C4'-P energy: -45.532 bonds (distance) P-C4' energy: -58.488 flat angles C4'-P-C4' energy: -57.094 flat angles P-C4'-P energy: -30.420 tors. eta vs tors. theta energy: -61.983 Dist. restrs. and SS energy: 14.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -862.187812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.187812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.398583 (E_RNA) where: Base-Base interactions energy: -635.295 where: short stacking energy: -231.808 Base-Backbone interact. energy: 8.602 local terms energy: -248.706230 where: bonds (distance) C4'-P energy: -47.671 bonds (distance) P-C4' energy: -46.051 flat angles C4'-P-C4' energy: -50.176 flat angles P-C4'-P energy: -36.061 tors. eta vs tors. theta energy: -68.746 Dist. restrs. and SS energy: 13.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -1104.430821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.430821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.684947 (E_RNA) where: Base-Base interactions energy: -804.622 where: short stacking energy: -326.287 Base-Backbone interact. energy: -0.655 local terms energy: -313.408608 where: bonds (distance) C4'-P energy: -54.900 bonds (distance) P-C4' energy: -61.056 flat angles C4'-P-C4' energy: -64.804 flat angles P-C4'-P energy: -36.735 tors. eta vs tors. theta energy: -95.914 Dist. restrs. and SS energy: 14.254 (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: 2 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -1093.623846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.623846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.451350 (E_RNA) where: Base-Base interactions energy: -802.216 where: short stacking energy: -320.484 Base-Backbone interact. energy: -2.074 local terms energy: -309.161845 where: bonds (distance) C4'-P energy: -45.506 bonds (distance) P-C4' energy: -52.854 flat angles C4'-P-C4' energy: -70.402 flat angles P-C4'-P energy: -48.903 tors. eta vs tors. theta energy: -91.496 Dist. restrs. and SS energy: 19.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -1087.456533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.456533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.866133 (E_RNA) where: Base-Base interactions energy: -794.480 where: short stacking energy: -315.538 Base-Backbone interact. energy: 0.865 local terms energy: -313.250583 where: bonds (distance) C4'-P energy: -57.016 bonds (distance) P-C4' energy: -58.031 flat angles C4'-P-C4' energy: -60.751 flat angles P-C4'-P energy: -45.614 tors. eta vs tors. theta energy: -91.839 Dist. restrs. and SS energy: 19.410 (S_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: 223 Temperature: 1.050000 Total energy: -1049.180482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.180482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.832330 (E_RNA) where: Base-Base interactions energy: -752.271 where: short stacking energy: -297.961 Base-Backbone interact. energy: 7.788 local terms energy: -319.349306 where: bonds (distance) C4'-P energy: -61.464 bonds (distance) P-C4' energy: -60.047 flat angles C4'-P-C4' energy: -64.048 flat angles P-C4'-P energy: -47.455 tors. eta vs tors. theta energy: -86.335 Dist. restrs. and SS energy: 14.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -1033.925026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.925026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.895210 (E_RNA) where: Base-Base interactions energy: -753.173 where: short stacking energy: -307.463 Base-Backbone interact. energy: 5.571 local terms energy: -304.292951 where: bonds (distance) C4'-P energy: -52.177 bonds (distance) P-C4' energy: -64.164 flat angles C4'-P-C4' energy: -55.383 flat angles P-C4'-P energy: -47.620 tors. eta vs tors. theta energy: -84.949 Dist. restrs. and SS energy: 17.970 (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: 223 Temperature: 1.150000 Total energy: -1026.658322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.658322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.297743 (E_RNA) where: Base-Base interactions energy: -753.902 where: short stacking energy: -304.154 Base-Backbone interact. energy: 0.871 local terms energy: -293.267099 where: bonds (distance) C4'-P energy: -56.340 bonds (distance) P-C4' energy: -39.875 flat angles C4'-P-C4' energy: -63.238 flat angles P-C4'-P energy: -45.084 tors. eta vs tors. theta energy: -88.731 Dist. restrs. and SS energy: 19.639 (S_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: 223 Temperature: 1.200000 Total energy: -953.365641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.365641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.686779 (E_RNA) where: Base-Base interactions energy: -706.715 where: short stacking energy: -288.816 Base-Backbone interact. energy: -1.397 local terms energy: -267.573994 where: bonds (distance) C4'-P energy: -44.701 bonds (distance) P-C4' energy: -44.665 flat angles C4'-P-C4' energy: -53.507 flat angles P-C4'-P energy: -41.558 tors. eta vs tors. theta energy: -83.143 Dist. restrs. and SS energy: 22.321 (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: 223 Temperature: 1.250000 Total energy: -938.789684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.789684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.084225 (E_RNA) where: Base-Base interactions energy: -687.786 where: short stacking energy: -267.379 Base-Backbone interact. energy: -0.122 local terms energy: -268.176014 where: bonds (distance) C4'-P energy: -50.245 bonds (distance) P-C4' energy: -56.075 flat angles C4'-P-C4' energy: -57.152 flat angles P-C4'-P energy: -26.262 tors. eta vs tors. theta energy: -78.442 Dist. restrs. and SS energy: 17.295 (S_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: 223 Temperature: 1.300000 Total energy: -854.856680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.856680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.295969 (E_RNA) where: Base-Base interactions energy: -626.621 where: short stacking energy: -236.902 Base-Backbone interact. energy: 0.057 local terms energy: -243.731961 where: bonds (distance) C4'-P energy: -35.398 bonds (distance) P-C4' energy: -48.095 flat angles C4'-P-C4' energy: -50.477 flat angles P-C4'-P energy: -43.646 tors. eta vs tors. theta energy: -66.116 Dist. restrs. and SS energy: 15.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -879.966687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.966687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.009289 (E_RNA) where: Base-Base interactions energy: -661.199 where: short stacking energy: -255.653 Base-Backbone interact. energy: 9.345 local terms energy: -240.155088 where: bonds (distance) C4'-P energy: -49.273 bonds (distance) P-C4' energy: -38.659 flat angles C4'-P-C4' energy: -47.540 flat angles P-C4'-P energy: -26.660 tors. eta vs tors. theta energy: -78.023 Dist. restrs. and SS energy: 12.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -1141.353821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.353821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.905986 (E_RNA) where: Base-Base interactions energy: -848.996 where: short stacking energy: -348.476 Base-Backbone interact. energy: -1.447 local terms energy: -305.462869 where: bonds (distance) C4'-P energy: -48.255 bonds (distance) P-C4' energy: -50.065 flat angles C4'-P-C4' energy: -68.987 flat angles P-C4'-P energy: -38.758 tors. eta vs tors. theta energy: -99.399 Dist. restrs. and SS energy: 14.552 (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: 2 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -1101.586043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.586043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.020770 (E_RNA) where: Base-Base interactions energy: -797.614 where: short stacking energy: -327.271 Base-Backbone interact. energy: -0.811 local terms energy: -322.595663 where: bonds (distance) C4'-P energy: -49.974 bonds (distance) P-C4' energy: -58.796 flat angles C4'-P-C4' energy: -73.922 flat angles P-C4'-P energy: -46.729 tors. eta vs tors. theta energy: -93.175 Dist. restrs. and SS energy: 19.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -1077.830258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.830258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.496510 (E_RNA) where: Base-Base interactions energy: -783.031 where: short stacking energy: -315.641 Base-Backbone interact. energy: -0.420 local terms energy: -313.046196 where: bonds (distance) C4'-P energy: -55.591 bonds (distance) P-C4' energy: -60.326 flat angles C4'-P-C4' energy: -69.683 flat angles P-C4'-P energy: -37.062 tors. eta vs tors. theta energy: -90.385 Dist. restrs. and SS energy: 18.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -1055.948033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.948033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.187407 (E_RNA) where: Base-Base interactions energy: -784.475 where: short stacking energy: -309.353 Base-Backbone interact. energy: 10.459 local terms energy: -298.171760 where: bonds (distance) C4'-P energy: -61.030 bonds (distance) P-C4' energy: -48.919 flat angles C4'-P-C4' energy: -62.118 flat angles P-C4'-P energy: -39.040 tors. eta vs tors. theta energy: -87.065 Dist. restrs. and SS energy: 16.239 (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: 8 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -1022.139465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.139465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.818452 (E_RNA) where: Base-Base interactions energy: -759.019 where: short stacking energy: -303.055 Base-Backbone interact. energy: 5.324 local terms energy: -286.124184 where: bonds (distance) C4'-P energy: -58.406 bonds (distance) P-C4' energy: -40.661 flat angles C4'-P-C4' energy: -70.810 flat angles P-C4'-P energy: -39.032 tors. eta vs tors. theta energy: -77.216 Dist. restrs. and SS energy: 17.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -1020.436569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.436569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.927701 (E_RNA) where: Base-Base interactions energy: -776.027 where: short stacking energy: -300.114 Base-Backbone interact. energy: 1.474 local terms energy: -265.374977 where: bonds (distance) C4'-P energy: -52.080 bonds (distance) P-C4' energy: -31.952 flat angles C4'-P-C4' energy: -55.221 flat angles P-C4'-P energy: -36.747 tors. eta vs tors. theta energy: -89.375 Dist. restrs. and SS energy: 19.491 (S_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: 224 Temperature: 1.200000 Total energy: -954.120249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.120249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.759437 (E_RNA) where: Base-Base interactions energy: -705.158 where: short stacking energy: -275.903 Base-Backbone interact. energy: -1.404 local terms energy: -266.197530 where: bonds (distance) C4'-P energy: -51.842 bonds (distance) P-C4' energy: -39.240 flat angles C4'-P-C4' energy: -52.742 flat angles P-C4'-P energy: -38.673 tors. eta vs tors. theta energy: -83.700 Dist. restrs. and SS energy: 18.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -930.286451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.286451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.485073 (E_RNA) where: Base-Base interactions energy: -678.827 where: short stacking energy: -262.495 Base-Backbone interact. energy: -0.567 local terms energy: -266.091305 where: bonds (distance) C4'-P energy: -46.634 bonds (distance) P-C4' energy: -46.682 flat angles C4'-P-C4' energy: -59.335 flat angles P-C4'-P energy: -37.654 tors. eta vs tors. theta energy: -75.787 Dist. restrs. and SS energy: 15.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -908.533409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.533409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.251100 (E_RNA) where: Base-Base interactions energy: -660.539 where: short stacking energy: -268.897 Base-Backbone interact. energy: -1.426 local terms energy: -260.286697 where: bonds (distance) C4'-P energy: -50.685 bonds (distance) P-C4' energy: -48.742 flat angles C4'-P-C4' energy: -51.699 flat angles P-C4'-P energy: -28.602 tors. eta vs tors. theta energy: -80.558 Dist. restrs. and SS energy: 13.718 (S_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: 224 Temperature: 1.350000 Total energy: -843.459807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.459807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.580151 (E_RNA) where: Base-Base interactions energy: -625.170 where: short stacking energy: -236.649 Base-Backbone interact. energy: -1.861 local terms energy: -233.549038 where: bonds (distance) C4'-P energy: -39.141 bonds (distance) P-C4' energy: -45.190 flat angles C4'-P-C4' energy: -47.157 flat angles P-C4'-P energy: -38.360 tors. eta vs tors. theta energy: -63.702 Dist. restrs. and SS energy: 17.120 (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: 225 Temperature: 0.900000 Total energy: -1125.830300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.830300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.222025 (E_RNA) where: Base-Base interactions energy: -812.548 where: short stacking energy: -324.552 Base-Backbone interact. energy: -0.611 local terms energy: -329.062562 where: bonds (distance) C4'-P energy: -60.289 bonds (distance) P-C4' energy: -57.714 flat angles C4'-P-C4' energy: -65.931 flat angles P-C4'-P energy: -47.571 tors. eta vs tors. theta energy: -97.558 Dist. restrs. and SS energy: 16.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -1096.903268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.903268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.911166 (E_RNA) where: Base-Base interactions energy: -790.504 where: short stacking energy: -313.241 Base-Backbone interact. energy: 0.480 local terms energy: -326.887957 where: bonds (distance) C4'-P energy: -50.215 bonds (distance) P-C4' energy: -67.444 flat angles C4'-P-C4' energy: -65.197 flat angles P-C4'-P energy: -47.105 tors. eta vs tors. theta energy: -96.928 Dist. restrs. and SS energy: 20.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -1075.053614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.053614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.032073 (E_RNA) where: Base-Base interactions energy: -777.957 where: short stacking energy: -312.581 Base-Backbone interact. energy: 0.263 local terms energy: -317.337642 where: bonds (distance) C4'-P energy: -68.169 bonds (distance) P-C4' energy: -49.382 flat angles C4'-P-C4' energy: -63.285 flat angles P-C4'-P energy: -41.677 tors. eta vs tors. theta energy: -94.825 Dist. restrs. and SS energy: 19.978 (S_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: 225 Temperature: 1.050000 Total energy: -1054.388673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.388673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.071909 (E_RNA) where: Base-Base interactions energy: -781.074 where: short stacking energy: -301.691 Base-Backbone interact. energy: 6.225 local terms energy: -293.222354 where: bonds (distance) C4'-P energy: -49.334 bonds (distance) P-C4' energy: -51.639 flat angles C4'-P-C4' energy: -63.713 flat angles P-C4'-P energy: -40.223 tors. eta vs tors. theta energy: -88.314 Dist. restrs. and SS energy: 13.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -1039.574826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.574826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.537017 (E_RNA) where: Base-Base interactions energy: -769.482 where: short stacking energy: -311.545 Base-Backbone interact. energy: 4.502 local terms energy: -291.556860 where: bonds (distance) C4'-P energy: -41.946 bonds (distance) P-C4' energy: -47.502 flat angles C4'-P-C4' energy: -65.273 flat angles P-C4'-P energy: -47.478 tors. eta vs tors. theta energy: -89.357 Dist. restrs. and SS energy: 16.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -1027.449686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.449686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.492286 (E_RNA) where: Base-Base interactions energy: -769.916 where: short stacking energy: -322.287 Base-Backbone interact. energy: -0.428 local terms energy: -279.148620 where: bonds (distance) C4'-P energy: -45.415 bonds (distance) P-C4' energy: -40.043 flat angles C4'-P-C4' energy: -65.880 flat angles P-C4'-P energy: -33.173 tors. eta vs tors. theta energy: -94.638 Dist. restrs. and SS energy: 22.043 (S_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: 225 Temperature: 1.200000 Total energy: -944.155667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.155667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.908934 (E_RNA) where: Base-Base interactions energy: -699.514 where: short stacking energy: -284.466 Base-Backbone interact. energy: 0.859 local terms energy: -260.253412 where: bonds (distance) C4'-P energy: -49.088 bonds (distance) P-C4' energy: -45.320 flat angles C4'-P-C4' energy: -52.550 flat angles P-C4'-P energy: -32.243 tors. eta vs tors. theta energy: -81.052 Dist. restrs. and SS energy: 14.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -962.370096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.370096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.058968 (E_RNA) where: Base-Base interactions energy: -728.323 where: short stacking energy: -287.754 Base-Backbone interact. energy: 0.144 local terms energy: -249.879126 where: bonds (distance) C4'-P energy: -37.936 bonds (distance) P-C4' energy: -46.370 flat angles C4'-P-C4' energy: -52.063 flat angles P-C4'-P energy: -36.801 tors. eta vs tors. theta energy: -76.708 Dist. restrs. and SS energy: 15.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -898.478822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.478822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.247935 (E_RNA) where: Base-Base interactions energy: -643.500 where: short stacking energy: -265.513 Base-Backbone interact. energy: 4.795 local terms energy: -281.543044 where: bonds (distance) C4'-P energy: -55.256 bonds (distance) P-C4' energy: -55.358 flat angles C4'-P-C4' energy: -56.782 flat angles P-C4'-P energy: -35.115 tors. eta vs tors. theta energy: -79.032 Dist. restrs. and SS energy: 21.769 (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: 6 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -882.860158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.860158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.765647 (E_RNA) where: Base-Base interactions energy: -645.502 where: short stacking energy: -246.830 Base-Backbone interact. energy: -2.996 local terms energy: -249.267765 where: bonds (distance) C4'-P energy: -43.443 bonds (distance) P-C4' energy: -49.931 flat angles C4'-P-C4' energy: -54.790 flat angles P-C4'-P energy: -31.638 tors. eta vs tors. theta energy: -69.466 Dist. restrs. and SS energy: 14.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -1126.830472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.830472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.948486 (E_RNA) where: Base-Base interactions energy: -811.406 where: short stacking energy: -344.165 Base-Backbone interact. energy: -0.553 local terms energy: -333.989428 where: bonds (distance) C4'-P energy: -57.690 bonds (distance) P-C4' energy: -60.143 flat angles C4'-P-C4' energy: -70.783 flat angles P-C4'-P energy: -47.254 tors. eta vs tors. theta energy: -98.119 Dist. restrs. and SS energy: 19.118 (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: 1 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -1087.654681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.654681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.068791 (E_RNA) where: Base-Base interactions energy: -801.979 where: short stacking energy: -315.449 Base-Backbone interact. energy: -0.224 local terms energy: -301.865813 where: bonds (distance) C4'-P energy: -43.426 bonds (distance) P-C4' energy: -55.928 flat angles C4'-P-C4' energy: -65.384 flat angles P-C4'-P energy: -48.497 tors. eta vs tors. theta energy: -88.630 Dist. restrs. and SS energy: 16.414 (S_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: 226 Temperature: 1.000000 Total energy: -1085.010417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.010417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.804675 (E_RNA) where: Base-Base interactions energy: -794.597 where: short stacking energy: -331.252 Base-Backbone interact. energy: 6.349 local terms energy: -314.556234 where: bonds (distance) C4'-P energy: -58.939 bonds (distance) P-C4' energy: -53.478 flat angles C4'-P-C4' energy: -64.801 flat angles P-C4'-P energy: -39.898 tors. eta vs tors. theta energy: -97.440 Dist. restrs. and SS energy: 17.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -1080.353542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.353542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.346564 (E_RNA) where: Base-Base interactions energy: -786.858 where: short stacking energy: -318.025 Base-Backbone interact. energy: -1.060 local terms energy: -315.427898 where: bonds (distance) C4'-P energy: -56.127 bonds (distance) P-C4' energy: -58.984 flat angles C4'-P-C4' energy: -61.982 flat angles P-C4'-P energy: -49.470 tors. eta vs tors. theta energy: -88.865 Dist. restrs. and SS energy: 22.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -1052.951589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.951589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.762974 (E_RNA) where: Base-Base interactions energy: -779.858 where: short stacking energy: -307.873 Base-Backbone interact. energy: 2.529 local terms energy: -298.433449 where: bonds (distance) C4'-P energy: -41.671 bonds (distance) P-C4' energy: -56.574 flat angles C4'-P-C4' energy: -64.061 flat angles P-C4'-P energy: -42.600 tors. eta vs tors. theta energy: -93.528 Dist. restrs. and SS energy: 22.811 (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: 226 Temperature: 1.150000 Total energy: -1004.508090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.508090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.369260 (E_RNA) where: Base-Base interactions energy: -741.841 where: short stacking energy: -299.371 Base-Backbone interact. energy: 4.952 local terms energy: -283.480316 where: bonds (distance) C4'-P energy: -48.816 bonds (distance) P-C4' energy: -47.577 flat angles C4'-P-C4' energy: -67.253 flat angles P-C4'-P energy: -34.940 tors. eta vs tors. theta energy: -84.895 Dist. restrs. and SS energy: 15.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -945.717343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.717343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.310259 (E_RNA) where: Base-Base interactions energy: -706.002 where: short stacking energy: -273.718 Base-Backbone interact. energy: 4.374 local terms energy: -262.682402 where: bonds (distance) C4'-P energy: -51.542 bonds (distance) P-C4' energy: -47.966 flat angles C4'-P-C4' energy: -54.375 flat angles P-C4'-P energy: -34.022 tors. eta vs tors. theta energy: -74.776 Dist. restrs. and SS energy: 18.593 (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: 7 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -955.546438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.546438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.643393 (E_RNA) where: Base-Base interactions energy: -686.835 where: short stacking energy: -263.594 Base-Backbone interact. energy: 5.326 local terms energy: -289.134878 where: bonds (distance) C4'-P energy: -51.186 bonds (distance) P-C4' energy: -56.193 flat angles C4'-P-C4' energy: -63.830 flat angles P-C4'-P energy: -41.081 tors. eta vs tors. theta energy: -76.845 Dist. restrs. and SS energy: 15.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -899.418617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.418617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.383790 (E_RNA) where: Base-Base interactions energy: -657.803 where: short stacking energy: -252.804 Base-Backbone interact. energy: 0.418 local terms energy: -253.998065 where: bonds (distance) C4'-P energy: -46.913 bonds (distance) P-C4' energy: -53.346 flat angles C4'-P-C4' energy: -58.064 flat angles P-C4'-P energy: -27.983 tors. eta vs tors. theta energy: -67.693 Dist. restrs. and SS energy: 11.965 (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: 6 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -884.629161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.629161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.348069 (E_RNA) where: Base-Base interactions energy: -685.038 where: short stacking energy: -260.456 Base-Backbone interact. energy: -1.150 local terms energy: -213.160902 where: bonds (distance) C4'-P energy: -33.575 bonds (distance) P-C4' energy: -44.733 flat angles C4'-P-C4' energy: -45.541 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -63.373 Dist. restrs. and SS energy: 14.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -1119.421170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.421170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.372576 (E_RNA) where: Base-Base interactions energy: -819.489 where: short stacking energy: -323.067 Base-Backbone interact. energy: 1.202 local terms energy: -322.085200 where: bonds (distance) C4'-P energy: -59.741 bonds (distance) P-C4' energy: -60.794 flat angles C4'-P-C4' energy: -63.126 flat angles P-C4'-P energy: -49.881 tors. eta vs tors. theta energy: -88.543 Dist. restrs. and SS energy: 20.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -1091.467662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.467662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.563078 (E_RNA) where: Base-Base interactions energy: -801.037 where: short stacking energy: -309.892 Base-Backbone interact. energy: 4.915 local terms energy: -312.441160 where: bonds (distance) C4'-P energy: -58.688 bonds (distance) P-C4' energy: -58.390 flat angles C4'-P-C4' energy: -63.707 flat angles P-C4'-P energy: -41.565 tors. eta vs tors. theta energy: -90.091 Dist. restrs. and SS energy: 17.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -1083.803959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.803959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.452090 (E_RNA) where: Base-Base interactions energy: -791.509 where: short stacking energy: -316.723 Base-Backbone interact. energy: -0.298 local terms energy: -306.645241 where: bonds (distance) C4'-P energy: -53.047 bonds (distance) P-C4' energy: -52.263 flat angles C4'-P-C4' energy: -64.143 flat angles P-C4'-P energy: -42.126 tors. eta vs tors. theta energy: -95.066 Dist. restrs. and SS energy: 14.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -1056.817465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.817465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.370076 (E_RNA) where: Base-Base interactions energy: -801.097 where: short stacking energy: -321.609 Base-Backbone interact. energy: -0.407 local terms energy: -275.865924 where: bonds (distance) C4'-P energy: -51.109 bonds (distance) P-C4' energy: -37.139 flat angles C4'-P-C4' energy: -62.269 flat angles P-C4'-P energy: -38.346 tors. eta vs tors. theta energy: -87.003 Dist. restrs. and SS energy: 20.553 (S_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: 227 Temperature: 1.100000 Total energy: -1068.225171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.225171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.997164 (E_RNA) where: Base-Base interactions energy: -782.711 where: short stacking energy: -315.321 Base-Backbone interact. energy: 1.352 local terms energy: -309.638347 where: bonds (distance) C4'-P energy: -53.413 bonds (distance) P-C4' energy: -54.212 flat angles C4'-P-C4' energy: -67.779 flat angles P-C4'-P energy: -45.018 tors. eta vs tors. theta energy: -89.218 Dist. restrs. and SS energy: 22.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -1008.219814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.219814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.397193 (E_RNA) where: Base-Base interactions energy: -758.112 where: short stacking energy: -292.263 Base-Backbone interact. energy: 5.123 local terms energy: -275.407994 where: bonds (distance) C4'-P energy: -48.348 bonds (distance) P-C4' energy: -50.271 flat angles C4'-P-C4' energy: -59.190 flat angles P-C4'-P energy: -34.039 tors. eta vs tors. theta energy: -83.559 Dist. restrs. and SS energy: 20.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -989.087329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.087329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.669520 (E_RNA) where: Base-Base interactions energy: -738.523 where: short stacking energy: -278.978 Base-Backbone interact. energy: 5.501 local terms energy: -274.648069 where: bonds (distance) C4'-P energy: -50.412 bonds (distance) P-C4' energy: -47.719 flat angles C4'-P-C4' energy: -63.223 flat angles P-C4'-P energy: -42.454 tors. eta vs tors. theta energy: -70.840 Dist. restrs. and SS energy: 18.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -928.771706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.771706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.303684 (E_RNA) where: Base-Base interactions energy: -692.646 where: short stacking energy: -276.238 Base-Backbone interact. energy: 5.302 local terms energy: -258.959158 where: bonds (distance) C4'-P energy: -57.208 bonds (distance) P-C4' energy: -38.372 flat angles C4'-P-C4' energy: -58.784 flat angles P-C4'-P energy: -33.478 tors. eta vs tors. theta energy: -71.117 Dist. restrs. and SS energy: 17.532 (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: 7 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -935.170643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.170643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.775666 (E_RNA) where: Base-Base interactions energy: -702.762 where: short stacking energy: -279.051 Base-Backbone interact. energy: 5.459 local terms energy: -254.472609 where: bonds (distance) C4'-P energy: -39.639 bonds (distance) P-C4' energy: -58.551 flat angles C4'-P-C4' energy: -47.571 flat angles P-C4'-P energy: -30.611 tors. eta vs tors. theta energy: -78.100 Dist. restrs. and SS energy: 16.605 (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: 6 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -903.030853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.030853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.101226 (E_RNA) where: Base-Base interactions energy: -680.062 where: short stacking energy: -269.468 Base-Backbone interact. energy: 9.283 local terms energy: -248.322510 where: bonds (distance) C4'-P energy: -33.915 bonds (distance) P-C4' energy: -48.372 flat angles C4'-P-C4' energy: -46.766 flat angles P-C4'-P energy: -40.416 tors. eta vs tors. theta energy: -78.852 Dist. restrs. and SS energy: 16.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -1118.695079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.695079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.917763 (E_RNA) where: Base-Base interactions energy: -805.728 where: short stacking energy: -331.541 Base-Backbone interact. energy: -1.720 local terms energy: -333.469543 where: bonds (distance) C4'-P energy: -58.048 bonds (distance) P-C4' energy: -64.176 flat angles C4'-P-C4' energy: -66.654 flat angles P-C4'-P energy: -46.894 tors. eta vs tors. theta energy: -97.698 Dist. restrs. and SS energy: 22.223 (S_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: 228 Temperature: 0.950000 Total energy: -1094.915900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.915900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.855524 (E_RNA) where: Base-Base interactions energy: -797.403 where: short stacking energy: -318.547 Base-Backbone interact. energy: 5.406 local terms energy: -318.858760 where: bonds (distance) C4'-P energy: -53.976 bonds (distance) P-C4' energy: -53.327 flat angles C4'-P-C4' energy: -69.623 flat angles P-C4'-P energy: -45.537 tors. eta vs tors. theta energy: -96.395 Dist. restrs. and SS energy: 15.940 (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: 4 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -1091.363134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.363134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.467989 (E_RNA) where: Base-Base interactions energy: -806.390 where: short stacking energy: -317.628 Base-Backbone interact. energy: 0.820 local terms energy: -304.897588 where: bonds (distance) C4'-P energy: -52.099 bonds (distance) P-C4' energy: -47.631 flat angles C4'-P-C4' energy: -68.832 flat angles P-C4'-P energy: -45.215 tors. eta vs tors. theta energy: -91.121 Dist. restrs. and SS energy: 19.105 (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: 1 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -1070.984371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.984371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.554927 (E_RNA) where: Base-Base interactions energy: -789.998 where: short stacking energy: -311.249 Base-Backbone interact. energy: 5.377 local terms energy: -302.933844 where: bonds (distance) C4'-P energy: -52.122 bonds (distance) P-C4' energy: -54.033 flat angles C4'-P-C4' energy: -66.125 flat angles P-C4'-P energy: -42.782 tors. eta vs tors. theta energy: -87.872 Dist. restrs. and SS energy: 16.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -1032.500849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.500849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.035594 (E_RNA) where: Base-Base interactions energy: -746.850 where: short stacking energy: -304.090 Base-Backbone interact. energy: -1.429 local terms energy: -304.756971 where: bonds (distance) C4'-P energy: -55.325 bonds (distance) P-C4' energy: -57.089 flat angles C4'-P-C4' energy: -62.824 flat angles P-C4'-P energy: -44.814 tors. eta vs tors. theta energy: -84.705 Dist. restrs. and SS energy: 20.535 (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: 3 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -1010.020817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.020817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.906207 (E_RNA) where: Base-Base interactions energy: -734.710 where: short stacking energy: -291.785 Base-Backbone interact. energy: 0.579 local terms energy: -295.774825 where: bonds (distance) C4'-P energy: -57.120 bonds (distance) P-C4' energy: -48.637 flat angles C4'-P-C4' energy: -60.372 flat angles P-C4'-P energy: -39.201 tors. eta vs tors. theta energy: -90.445 Dist. restrs. and SS energy: 19.885 (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: 9 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -1000.255752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.255752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.518818 (E_RNA) where: Base-Base interactions energy: -754.963 where: short stacking energy: -285.608 Base-Backbone interact. energy: 4.429 local terms energy: -266.984170 where: bonds (distance) C4'-P energy: -48.496 bonds (distance) P-C4' energy: -39.097 flat angles C4'-P-C4' energy: -52.393 flat angles P-C4'-P energy: -45.295 tors. eta vs tors. theta energy: -81.704 Dist. restrs. and SS energy: 17.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -934.540359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.540359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.401799 (E_RNA) where: Base-Base interactions energy: -692.565 where: short stacking energy: -267.822 Base-Backbone interact. energy: -1.249 local terms energy: -253.587706 where: bonds (distance) C4'-P energy: -42.527 bonds (distance) P-C4' energy: -41.944 flat angles C4'-P-C4' energy: -60.270 flat angles P-C4'-P energy: -35.527 tors. eta vs tors. theta energy: -73.320 Dist. restrs. and SS energy: 12.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -909.167991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.167991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.017175 (E_RNA) where: Base-Base interactions energy: -666.193 where: short stacking energy: -262.763 Base-Backbone interact. energy: -1.173 local terms energy: -254.651370 where: bonds (distance) C4'-P energy: -45.561 bonds (distance) P-C4' energy: -49.731 flat angles C4'-P-C4' energy: -53.051 flat angles P-C4'-P energy: -35.725 tors. eta vs tors. theta energy: -70.583 Dist. restrs. and SS energy: 12.849 (S_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: 228 Temperature: 1.350000 Total energy: -872.929238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.929238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.564127 (E_RNA) where: Base-Base interactions energy: -648.073 where: short stacking energy: -254.983 Base-Backbone interact. energy: -1.084 local terms energy: -238.407030 where: bonds (distance) C4'-P energy: -37.439 bonds (distance) P-C4' energy: -48.582 flat angles C4'-P-C4' energy: -45.258 flat angles P-C4'-P energy: -26.689 tors. eta vs tors. theta energy: -80.439 Dist. restrs. and SS energy: 14.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -1112.070669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.070669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.485187 (E_RNA) where: Base-Base interactions energy: -814.747 where: short stacking energy: -326.982 Base-Backbone interact. energy: 1.598 local terms energy: -319.336054 where: bonds (distance) C4'-P energy: -56.450 bonds (distance) P-C4' energy: -62.904 flat angles C4'-P-C4' energy: -63.632 flat angles P-C4'-P energy: -45.150 tors. eta vs tors. theta energy: -91.201 Dist. restrs. and SS energy: 20.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -1105.383515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.383515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.787920 (E_RNA) where: Base-Base interactions energy: -808.403 where: short stacking energy: -329.280 Base-Backbone interact. energy: 10.335 local terms energy: -323.719114 where: bonds (distance) C4'-P energy: -56.878 bonds (distance) P-C4' energy: -65.417 flat angles C4'-P-C4' energy: -61.147 flat angles P-C4'-P energy: -45.703 tors. eta vs tors. theta energy: -94.575 Dist. restrs. and SS energy: 16.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -1086.795307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.795307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.925025 (E_RNA) where: Base-Base interactions energy: -781.791 where: short stacking energy: -307.968 Base-Backbone interact. energy: 0.175 local terms energy: -326.308650 where: bonds (distance) C4'-P energy: -58.111 bonds (distance) P-C4' energy: -54.460 flat angles C4'-P-C4' energy: -66.728 flat angles P-C4'-P energy: -50.561 tors. eta vs tors. theta energy: -96.449 Dist. restrs. and SS energy: 21.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -1069.626132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.626132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.494455 (E_RNA) where: Base-Base interactions energy: -766.758 where: short stacking energy: -309.230 Base-Backbone interact. energy: -1.126 local terms energy: -317.610369 where: bonds (distance) C4'-P energy: -52.911 bonds (distance) P-C4' energy: -63.643 flat angles C4'-P-C4' energy: -62.893 flat angles P-C4'-P energy: -41.850 tors. eta vs tors. theta energy: -96.312 Dist. restrs. and SS energy: 15.868 (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: 10 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -1038.826457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.826457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.444935 (E_RNA) where: Base-Base interactions energy: -769.279 where: short stacking energy: -294.785 Base-Backbone interact. energy: -2.542 local terms energy: -285.623824 where: bonds (distance) C4'-P energy: -43.751 bonds (distance) P-C4' energy: -55.425 flat angles C4'-P-C4' energy: -56.450 flat angles P-C4'-P energy: -40.491 tors. eta vs tors. theta energy: -89.509 Dist. restrs. and SS energy: 18.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -1025.554756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.554756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.868295 (E_RNA) where: Base-Base interactions energy: -748.646 where: short stacking energy: -298.223 Base-Backbone interact. energy: 2.469 local terms energy: -298.691976 where: bonds (distance) C4'-P energy: -60.484 bonds (distance) P-C4' energy: -53.367 flat angles C4'-P-C4' energy: -64.422 flat angles P-C4'-P energy: -33.257 tors. eta vs tors. theta energy: -87.162 Dist. restrs. and SS energy: 19.314 (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: 3 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -995.635851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.635851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.449500 (E_RNA) where: Base-Base interactions energy: -733.970 where: short stacking energy: -293.024 Base-Backbone interact. energy: -1.230 local terms energy: -280.250349 where: bonds (distance) C4'-P energy: -47.419 bonds (distance) P-C4' energy: -43.150 flat angles C4'-P-C4' energy: -59.022 flat angles P-C4'-P energy: -41.425 tors. eta vs tors. theta energy: -89.234 Dist. restrs. and SS energy: 19.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -924.711230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.711230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.542245 (E_RNA) where: Base-Base interactions energy: -667.285 where: short stacking energy: -248.935 Base-Backbone interact. energy: -1.369 local terms energy: -269.888234 where: bonds (distance) C4'-P energy: -49.712 bonds (distance) P-C4' energy: -49.446 flat angles C4'-P-C4' energy: -59.024 flat angles P-C4'-P energy: -33.088 tors. eta vs tors. theta energy: -78.618 Dist. restrs. and SS energy: 13.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -907.044380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.044380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.332846 (E_RNA) where: Base-Base interactions energy: -683.975 where: short stacking energy: -270.714 Base-Backbone interact. energy: 2.439 local terms energy: -238.796499 where: bonds (distance) C4'-P energy: -41.764 bonds (distance) P-C4' energy: -44.058 flat angles C4'-P-C4' energy: -58.448 flat angles P-C4'-P energy: -27.368 tors. eta vs tors. theta energy: -67.157 Dist. restrs. and SS energy: 13.288 (S_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: 229 Temperature: 1.350000 Total energy: -901.930055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.930055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.659844 (E_RNA) where: Base-Base interactions energy: -690.681 where: short stacking energy: -266.060 Base-Backbone interact. energy: 4.022 local terms energy: -232.000889 where: bonds (distance) C4'-P energy: -43.383 bonds (distance) P-C4' energy: -43.845 flat angles C4'-P-C4' energy: -47.574 flat angles P-C4'-P energy: -28.598 tors. eta vs tors. theta energy: -68.601 Dist. restrs. and SS energy: 16.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -1132.629614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.629614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.078945 (E_RNA) where: Base-Base interactions energy: -841.053 where: short stacking energy: -326.122 Base-Backbone interact. energy: -2.017 local terms energy: -311.008984 where: bonds (distance) C4'-P energy: -56.522 bonds (distance) P-C4' energy: -47.652 flat angles C4'-P-C4' energy: -63.714 flat angles P-C4'-P energy: -55.895 tors. eta vs tors. theta energy: -87.226 Dist. restrs. and SS energy: 21.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -1094.621504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.621504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.367587 (E_RNA) where: Base-Base interactions energy: -807.727 where: short stacking energy: -321.382 Base-Backbone interact. energy: 2.860 local terms energy: -305.500745 where: bonds (distance) C4'-P energy: -45.657 bonds (distance) P-C4' energy: -55.101 flat angles C4'-P-C4' energy: -63.314 flat angles P-C4'-P energy: -49.174 tors. eta vs tors. theta energy: -92.255 Dist. restrs. and SS energy: 15.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -1091.052725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.052725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.093439 (E_RNA) where: Base-Base interactions energy: -803.949 where: short stacking energy: -319.499 Base-Backbone interact. energy: -1.322 local terms energy: -300.821951 where: bonds (distance) C4'-P energy: -51.426 bonds (distance) P-C4' energy: -60.161 flat angles C4'-P-C4' energy: -62.674 flat angles P-C4'-P energy: -39.166 tors. eta vs tors. theta energy: -87.395 Dist. restrs. and SS energy: 15.041 (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: 4 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -1062.849095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.849095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.618498 (E_RNA) where: Base-Base interactions energy: -781.787 where: short stacking energy: -310.576 Base-Backbone interact. energy: -0.724 local terms energy: -299.107514 where: bonds (distance) C4'-P energy: -45.719 bonds (distance) P-C4' energy: -52.325 flat angles C4'-P-C4' energy: -64.034 flat angles P-C4'-P energy: -46.880 tors. eta vs tors. theta energy: -90.150 Dist. restrs. and SS energy: 18.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -1043.594160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.594160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.641762 (E_RNA) where: Base-Base interactions energy: -777.340 where: short stacking energy: -303.761 Base-Backbone interact. energy: 1.756 local terms energy: -292.057405 where: bonds (distance) C4'-P energy: -47.725 bonds (distance) P-C4' energy: -55.637 flat angles C4'-P-C4' energy: -62.941 flat angles P-C4'-P energy: -38.733 tors. eta vs tors. theta energy: -87.022 Dist. restrs. and SS energy: 24.048 (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: 230 Temperature: 1.150000 Total energy: -1000.199725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.199725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.327925 (E_RNA) where: Base-Base interactions energy: -738.402 where: short stacking energy: -296.212 Base-Backbone interact. energy: 1.970 local terms energy: -277.895601 where: bonds (distance) C4'-P energy: -57.978 bonds (distance) P-C4' energy: -45.218 flat angles C4'-P-C4' energy: -53.489 flat angles P-C4'-P energy: -31.902 tors. eta vs tors. theta energy: -89.308 Dist. restrs. and SS energy: 14.128 (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: 3 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -987.838864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.838864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.383824 (E_RNA) where: Base-Base interactions energy: -738.685 where: short stacking energy: -300.786 Base-Backbone interact. energy: -0.650 local terms energy: -270.049368 where: bonds (distance) C4'-P energy: -50.117 bonds (distance) P-C4' energy: -43.874 flat angles C4'-P-C4' energy: -63.278 flat angles P-C4'-P energy: -29.789 tors. eta vs tors. theta energy: -82.992 Dist. restrs. and SS energy: 21.545 (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: 5 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -933.151096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.151096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.116913 (E_RNA) where: Base-Base interactions energy: -677.729 where: short stacking energy: -263.470 Base-Backbone interact. energy: 0.806 local terms energy: -269.194694 where: bonds (distance) C4'-P energy: -50.543 bonds (distance) P-C4' energy: -52.657 flat angles C4'-P-C4' energy: -49.946 flat angles P-C4'-P energy: -33.153 tors. eta vs tors. theta energy: -82.896 Dist. restrs. and SS energy: 12.966 (S_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: -932.431700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.431700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.799037 (E_RNA) where: Base-Base interactions energy: -674.980 where: short stacking energy: -271.354 Base-Backbone interact. energy: 4.961 local terms energy: -275.779422 where: bonds (distance) C4'-P energy: -43.822 bonds (distance) P-C4' energy: -51.485 flat angles C4'-P-C4' energy: -59.602 flat angles P-C4'-P energy: -31.342 tors. eta vs tors. theta energy: -89.528 Dist. restrs. and SS energy: 13.367 (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: 230 Temperature: 1.350000 Total energy: -893.435987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.435987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.018793 (E_RNA) where: Base-Base interactions energy: -660.116 where: short stacking energy: -253.727 Base-Backbone interact. energy: 8.823 local terms energy: -259.725559 where: bonds (distance) C4'-P energy: -55.032 bonds (distance) P-C4' energy: -44.997 flat angles C4'-P-C4' energy: -50.952 flat angles P-C4'-P energy: -35.654 tors. eta vs tors. theta energy: -73.091 Dist. restrs. and SS energy: 17.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -1127.804450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.804450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.812987 (E_RNA) where: Base-Base interactions energy: -825.644 where: short stacking energy: -322.237 Base-Backbone interact. energy: -0.790 local terms energy: -320.379033 where: bonds (distance) C4'-P energy: -63.966 bonds (distance) P-C4' energy: -60.748 flat angles C4'-P-C4' energy: -61.078 flat angles P-C4'-P energy: -42.499 tors. eta vs tors. theta energy: -92.089 Dist. restrs. and SS energy: 19.009 (S_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: 231 Temperature: 0.950000 Total energy: -1096.968422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.968422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.130595 (E_RNA) where: Base-Base interactions energy: -788.861 where: short stacking energy: -304.574 Base-Backbone interact. energy: -0.420 local terms energy: -322.849512 where: bonds (distance) C4'-P energy: -65.005 bonds (distance) P-C4' energy: -62.329 flat angles C4'-P-C4' energy: -62.201 flat angles P-C4'-P energy: -43.188 tors. eta vs tors. theta energy: -90.126 Dist. restrs. and SS energy: 15.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -1076.592499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.592499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.854327 (E_RNA) where: Base-Base interactions energy: -786.185 where: short stacking energy: -327.485 Base-Backbone interact. energy: -0.671 local terms energy: -306.998381 where: bonds (distance) C4'-P energy: -55.399 bonds (distance) P-C4' energy: -57.303 flat angles C4'-P-C4' energy: -64.525 flat angles P-C4'-P energy: -34.849 tors. eta vs tors. theta energy: -94.923 Dist. restrs. and SS energy: 17.262 (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: 10 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -1062.727596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.727596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.987698 (E_RNA) where: Base-Base interactions energy: -794.466 where: short stacking energy: -323.913 Base-Backbone interact. energy: 1.215 local terms energy: -291.736566 where: bonds (distance) C4'-P energy: -53.952 bonds (distance) P-C4' energy: -48.235 flat angles C4'-P-C4' energy: -57.662 flat angles P-C4'-P energy: -40.548 tors. eta vs tors. theta energy: -91.339 Dist. restrs. and SS energy: 22.260 (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: 231 Temperature: 1.100000 Total energy: -1028.974279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.974279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.768049 (E_RNA) where: Base-Base interactions energy: -749.495 where: short stacking energy: -300.284 Base-Backbone interact. energy: -2.445 local terms energy: -294.828248 where: bonds (distance) C4'-P energy: -51.353 bonds (distance) P-C4' energy: -51.454 flat angles C4'-P-C4' energy: -59.415 flat angles P-C4'-P energy: -48.360 tors. eta vs tors. theta energy: -84.246 Dist. restrs. and SS energy: 17.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -1018.035870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.035870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.078011 (E_RNA) where: Base-Base interactions energy: -739.177 where: short stacking energy: -293.839 Base-Backbone interact. energy: 0.401 local terms energy: -297.301901 where: bonds (distance) C4'-P energy: -52.488 bonds (distance) P-C4' energy: -54.296 flat angles C4'-P-C4' energy: -64.750 flat angles P-C4'-P energy: -45.523 tors. eta vs tors. theta energy: -80.245 Dist. restrs. and SS energy: 18.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -1006.867743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.867743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.564461 (E_RNA) where: Base-Base interactions energy: -743.012 where: short stacking energy: -292.893 Base-Backbone interact. energy: 1.688 local terms energy: -286.240338 where: bonds (distance) C4'-P energy: -51.015 bonds (distance) P-C4' energy: -50.628 flat angles C4'-P-C4' energy: -56.065 flat angles P-C4'-P energy: -39.434 tors. eta vs tors. theta energy: -89.098 Dist. restrs. and SS energy: 20.697 (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: 5 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -936.803759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.803759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.037963 (E_RNA) where: Base-Base interactions energy: -692.264 where: short stacking energy: -281.019 Base-Backbone interact. energy: -0.578 local terms energy: -258.195973 where: bonds (distance) C4'-P energy: -39.279 bonds (distance) P-C4' energy: -50.929 flat angles C4'-P-C4' energy: -59.189 flat angles P-C4'-P energy: -28.969 tors. eta vs tors. theta energy: -79.830 Dist. restrs. and SS energy: 14.234 (S_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: 231 Temperature: 1.300000 Total energy: -913.352531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.352531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.130725 (E_RNA) where: Base-Base interactions energy: -694.440 where: short stacking energy: -273.675 Base-Backbone interact. energy: 5.010 local terms energy: -237.701264 where: bonds (distance) C4'-P energy: -38.016 bonds (distance) P-C4' energy: -37.308 flat angles C4'-P-C4' energy: -61.377 flat angles P-C4'-P energy: -34.833 tors. eta vs tors. theta energy: -66.167 Dist. restrs. and SS energy: 13.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -885.806383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.806383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.910040 (E_RNA) where: Base-Base interactions energy: -659.582 where: short stacking energy: -257.932 Base-Backbone interact. energy: 1.346 local terms energy: -238.673333 where: bonds (distance) C4'-P energy: -42.022 bonds (distance) P-C4' energy: -57.024 flat angles C4'-P-C4' energy: -46.362 flat angles P-C4'-P energy: -32.979 tors. eta vs tors. theta energy: -60.286 Dist. restrs. and SS energy: 11.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -1111.704541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.704541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.491510 (E_RNA) where: Base-Base interactions energy: -796.338 where: short stacking energy: -316.962 Base-Backbone interact. energy: -2.133 local terms energy: -334.019981 where: bonds (distance) C4'-P energy: -67.376 bonds (distance) P-C4' energy: -57.461 flat angles C4'-P-C4' energy: -67.241 flat angles P-C4'-P energy: -46.836 tors. eta vs tors. theta energy: -95.106 Dist. restrs. and SS energy: 20.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -1098.645421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.645421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.608133 (E_RNA) where: Base-Base interactions energy: -804.299 where: short stacking energy: -330.010 Base-Backbone interact. energy: 0.239 local terms energy: -309.548027 where: bonds (distance) C4'-P energy: -58.416 bonds (distance) P-C4' energy: -61.029 flat angles C4'-P-C4' energy: -58.576 flat angles P-C4'-P energy: -43.649 tors. eta vs tors. theta energy: -87.879 Dist. restrs. and SS energy: 14.963 (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: 10 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -1103.053835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.053835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.910060 (E_RNA) where: Base-Base interactions energy: -814.519 where: short stacking energy: -328.156 Base-Backbone interact. energy: 6.308 local terms energy: -317.699857 where: bonds (distance) C4'-P energy: -57.733 bonds (distance) P-C4' energy: -50.966 flat angles C4'-P-C4' energy: -65.179 flat angles P-C4'-P energy: -51.003 tors. eta vs tors. theta energy: -92.819 Dist. restrs. and SS energy: 22.856 (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: 1 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -1060.247964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.247964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.529792 (E_RNA) where: Base-Base interactions energy: -774.618 where: short stacking energy: -312.262 Base-Backbone interact. energy: 3.897 local terms energy: -304.808793 where: bonds (distance) C4'-P energy: -56.815 bonds (distance) P-C4' energy: -52.524 flat angles C4'-P-C4' energy: -59.656 flat angles P-C4'-P energy: -42.653 tors. eta vs tors. theta energy: -93.160 Dist. restrs. and SS energy: 15.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -1012.711604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.711604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.387655 (E_RNA) where: Base-Base interactions energy: -747.131 where: short stacking energy: -298.608 Base-Backbone interact. energy: 5.125 local terms energy: -292.381036 where: bonds (distance) C4'-P energy: -52.982 bonds (distance) P-C4' energy: -53.555 flat angles C4'-P-C4' energy: -65.411 flat angles P-C4'-P energy: -39.232 tors. eta vs tors. theta energy: -81.202 Dist. restrs. and SS energy: 21.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -1014.983325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.983325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.093694 (E_RNA) where: Base-Base interactions energy: -739.715 where: short stacking energy: -306.141 Base-Backbone interact. energy: -0.527 local terms energy: -291.852235 where: bonds (distance) C4'-P energy: -58.546 bonds (distance) P-C4' energy: -47.319 flat angles C4'-P-C4' energy: -60.610 flat angles P-C4'-P energy: -40.156 tors. eta vs tors. theta energy: -85.222 Dist. restrs. and SS energy: 17.110 (S_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: 232 Temperature: 1.200000 Total energy: -995.087273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.087273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.050830 (E_RNA) where: Base-Base interactions energy: -740.731 where: short stacking energy: -300.055 Base-Backbone interact. energy: -0.269 local terms energy: -274.050882 where: bonds (distance) C4'-P energy: -49.307 bonds (distance) P-C4' energy: -39.264 flat angles C4'-P-C4' energy: -60.611 flat angles P-C4'-P energy: -38.769 tors. eta vs tors. theta energy: -86.101 Dist. restrs. and SS energy: 19.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -937.915006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.915006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.019862 (E_RNA) where: Base-Base interactions energy: -686.764 where: short stacking energy: -284.329 Base-Backbone interact. energy: 4.741 local terms energy: -271.996016 where: bonds (distance) C4'-P energy: -42.951 bonds (distance) P-C4' energy: -51.327 flat angles C4'-P-C4' energy: -62.723 flat angles P-C4'-P energy: -34.049 tors. eta vs tors. theta energy: -80.946 Dist. restrs. and SS energy: 16.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -907.707811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.707811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.334405 (E_RNA) where: Base-Base interactions energy: -677.371 where: short stacking energy: -275.352 Base-Backbone interact. energy: 1.147 local terms energy: -248.110164 where: bonds (distance) C4'-P energy: -39.216 bonds (distance) P-C4' energy: -43.841 flat angles C4'-P-C4' energy: -57.927 flat angles P-C4'-P energy: -32.482 tors. eta vs tors. theta energy: -74.643 Dist. restrs. and SS energy: 16.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -917.985000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.985000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.364985 (E_RNA) where: Base-Base interactions energy: -680.730 where: short stacking energy: -257.823 Base-Backbone interact. energy: 0.762 local terms energy: -254.396536 where: bonds (distance) C4'-P energy: -44.506 bonds (distance) P-C4' energy: -35.207 flat angles C4'-P-C4' energy: -58.415 flat angles P-C4'-P energy: -42.382 tors. eta vs tors. theta energy: -73.886 Dist. restrs. and SS energy: 16.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -1120.956144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.956144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.855069 (E_RNA) where: Base-Base interactions energy: -824.960 where: short stacking energy: -335.412 Base-Backbone interact. energy: 1.487 local terms energy: -317.381827 where: bonds (distance) C4'-P energy: -47.853 bonds (distance) P-C4' energy: -56.670 flat angles C4'-P-C4' energy: -71.775 flat angles P-C4'-P energy: -45.255 tors. eta vs tors. theta energy: -95.828 Dist. restrs. and SS energy: 19.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -1121.635193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.635193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.568808 (E_RNA) where: Base-Base interactions energy: -798.202 where: short stacking energy: -316.336 Base-Backbone interact. energy: -1.081 local terms energy: -338.286320 where: bonds (distance) C4'-P energy: -64.654 bonds (distance) P-C4' energy: -64.113 flat angles C4'-P-C4' energy: -64.014 flat angles P-C4'-P energy: -50.554 tors. eta vs tors. theta energy: -94.951 Dist. restrs. and SS energy: 15.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -1095.585363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.585363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.181511 (E_RNA) where: Base-Base interactions energy: -799.798 where: short stacking energy: -325.402 Base-Backbone interact. energy: 0.138 local terms energy: -314.521250 where: bonds (distance) C4'-P energy: -46.176 bonds (distance) P-C4' energy: -59.209 flat angles C4'-P-C4' energy: -67.711 flat angles P-C4'-P energy: -46.039 tors. eta vs tors. theta energy: -95.386 Dist. restrs. and SS energy: 18.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -1059.102536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.102536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.142461 (E_RNA) where: Base-Base interactions energy: -788.046 where: short stacking energy: -300.202 Base-Backbone interact. energy: -1.399 local terms energy: -286.697838 where: bonds (distance) C4'-P energy: -49.657 bonds (distance) P-C4' energy: -53.464 flat angles C4'-P-C4' energy: -57.573 flat angles P-C4'-P energy: -34.287 tors. eta vs tors. theta energy: -91.717 Dist. restrs. and SS energy: 17.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -1027.318551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.318551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.198183 (E_RNA) where: Base-Base interactions energy: -764.715 where: short stacking energy: -310.402 Base-Backbone interact. energy: -0.952 local terms energy: -281.531211 where: bonds (distance) C4'-P energy: -52.967 bonds (distance) P-C4' energy: -49.880 flat angles C4'-P-C4' energy: -56.740 flat angles P-C4'-P energy: -35.502 tors. eta vs tors. theta energy: -86.442 Dist. restrs. and SS energy: 19.880 (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: 233 Temperature: 1.150000 Total energy: -998.927011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.927011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.421905 (E_RNA) where: Base-Base interactions energy: -738.859 where: short stacking energy: -293.164 Base-Backbone interact. energy: 4.780 local terms energy: -281.342860 where: bonds (distance) C4'-P energy: -42.208 bonds (distance) P-C4' energy: -41.728 flat angles C4'-P-C4' energy: -63.932 flat angles P-C4'-P energy: -40.848 tors. eta vs tors. theta energy: -92.626 Dist. restrs. and SS energy: 16.495 (S_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: 233 Temperature: 1.200000 Total energy: -1001.677169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.677169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.795707 (E_RNA) where: Base-Base interactions energy: -734.635 where: short stacking energy: -288.450 Base-Backbone interact. energy: -1.024 local terms energy: -289.135872 where: bonds (distance) C4'-P energy: -48.498 bonds (distance) P-C4' energy: -48.474 flat angles C4'-P-C4' energy: -66.141 flat angles P-C4'-P energy: -41.862 tors. eta vs tors. theta energy: -84.161 Dist. restrs. and SS energy: 23.119 (S_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: -929.325091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.325091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.782428 (E_RNA) where: Base-Base interactions energy: -696.304 where: short stacking energy: -278.898 Base-Backbone interact. energy: 3.868 local terms energy: -251.346071 where: bonds (distance) C4'-P energy: -39.712 bonds (distance) P-C4' energy: -38.486 flat angles C4'-P-C4' energy: -54.544 flat angles P-C4'-P energy: -43.923 tors. eta vs tors. theta energy: -74.682 Dist. restrs. and SS energy: 14.457 (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: 5 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -894.837987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.837987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.303890 (E_RNA) where: Base-Base interactions energy: -662.764 where: short stacking energy: -270.269 Base-Backbone interact. energy: 2.304 local terms energy: -248.844077 where: bonds (distance) C4'-P energy: -46.268 bonds (distance) P-C4' energy: -29.443 flat angles C4'-P-C4' energy: -59.283 flat angles P-C4'-P energy: -33.134 tors. eta vs tors. theta energy: -80.715 Dist. restrs. and SS energy: 14.466 (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: 7 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -913.118703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.118703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.728247 (E_RNA) where: Base-Base interactions energy: -681.159 where: short stacking energy: -274.512 Base-Backbone interact. energy: 5.267 local terms energy: -254.835535 where: bonds (distance) C4'-P energy: -37.623 bonds (distance) P-C4' energy: -44.144 flat angles C4'-P-C4' energy: -53.997 flat angles P-C4'-P energy: -43.466 tors. eta vs tors. theta energy: -75.606 Dist. restrs. and SS energy: 17.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -1125.625910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.625910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.723433 (E_RNA) where: Base-Base interactions energy: -817.904 where: short stacking energy: -337.541 Base-Backbone interact. energy: -0.609 local terms energy: -328.210584 where: bonds (distance) C4'-P energy: -56.919 bonds (distance) P-C4' energy: -55.637 flat angles C4'-P-C4' energy: -66.595 flat angles P-C4'-P energy: -48.106 tors. eta vs tors. theta energy: -100.953 Dist. restrs. and SS energy: 21.098 (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: 8 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -1104.669197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.669197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.306719 (E_RNA) where: Base-Base interactions energy: -805.236 where: short stacking energy: -329.699 Base-Backbone interact. energy: -0.674 local terms energy: -314.397326 where: bonds (distance) C4'-P energy: -63.633 bonds (distance) P-C4' energy: -49.810 flat angles C4'-P-C4' energy: -64.344 flat angles P-C4'-P energy: -40.937 tors. eta vs tors. theta energy: -95.674 Dist. restrs. and SS energy: 15.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -1080.754556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.754556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.240099 (E_RNA) where: Base-Base interactions energy: -802.577 where: short stacking energy: -328.997 Base-Backbone interact. energy: 1.269 local terms energy: -298.932176 where: bonds (distance) C4'-P energy: -45.406 bonds (distance) P-C4' energy: -57.383 flat angles C4'-P-C4' energy: -59.579 flat angles P-C4'-P energy: -41.853 tors. eta vs tors. theta energy: -94.711 Dist. restrs. and SS energy: 19.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -1069.389380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.389380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.932446 (E_RNA) where: Base-Base interactions energy: -768.100 where: short stacking energy: -309.256 Base-Backbone interact. energy: 0.008 local terms energy: -314.839735 where: bonds (distance) C4'-P energy: -53.093 bonds (distance) P-C4' energy: -61.005 flat angles C4'-P-C4' energy: -62.071 flat angles P-C4'-P energy: -48.800 tors. eta vs tors. theta energy: -89.870 Dist. restrs. and SS energy: 13.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -1025.825210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.825210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.998482 (E_RNA) where: Base-Base interactions energy: -748.889 where: short stacking energy: -307.613 Base-Backbone interact. energy: 1.609 local terms energy: -294.718816 where: bonds (distance) C4'-P energy: -47.643 bonds (distance) P-C4' energy: -60.883 flat angles C4'-P-C4' energy: -58.716 flat angles P-C4'-P energy: -42.065 tors. eta vs tors. theta energy: -85.412 Dist. restrs. and SS energy: 16.173 (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: 4 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -1007.750831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.750831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.375617 (E_RNA) where: Base-Base interactions energy: -747.694 where: short stacking energy: -310.928 Base-Backbone interact. energy: 0.141 local terms energy: -279.822298 where: bonds (distance) C4'-P energy: -42.731 bonds (distance) P-C4' energy: -50.894 flat angles C4'-P-C4' energy: -57.558 flat angles P-C4'-P energy: -40.444 tors. eta vs tors. theta energy: -88.195 Dist. restrs. and SS energy: 19.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -1007.731741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.731741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.937813 (E_RNA) where: Base-Base interactions energy: -760.401 where: short stacking energy: -293.723 Base-Backbone interact. energy: 0.214 local terms energy: -265.750542 where: bonds (distance) C4'-P energy: -43.824 bonds (distance) P-C4' energy: -42.909 flat angles C4'-P-C4' energy: -50.751 flat angles P-C4'-P energy: -42.309 tors. eta vs tors. theta energy: -85.957 Dist. restrs. and SS energy: 18.206 (S_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: -931.355289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.355289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.996828 (E_RNA) where: Base-Base interactions energy: -682.116 where: short stacking energy: -267.991 Base-Backbone interact. energy: 0.440 local terms energy: -262.320469 where: bonds (distance) C4'-P energy: -45.978 bonds (distance) P-C4' energy: -44.386 flat angles C4'-P-C4' energy: -56.642 flat angles P-C4'-P energy: -40.435 tors. eta vs tors. theta energy: -74.880 Dist. restrs. and SS energy: 12.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -912.622901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.622901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.770790 (E_RNA) where: Base-Base interactions energy: -682.062 where: short stacking energy: -260.473 Base-Backbone interact. energy: 0.834 local terms energy: -247.542885 where: bonds (distance) C4'-P energy: -49.822 bonds (distance) P-C4' energy: -41.016 flat angles C4'-P-C4' energy: -44.502 flat angles P-C4'-P energy: -36.763 tors. eta vs tors. theta energy: -75.439 Dist. restrs. and SS energy: 16.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -863.783030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.783030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.012843 (E_RNA) where: Base-Base interactions energy: -615.971 where: short stacking energy: -234.589 Base-Backbone interact. energy: 1.879 local terms energy: -265.920859 where: bonds (distance) C4'-P energy: -43.099 bonds (distance) P-C4' energy: -58.785 flat angles C4'-P-C4' energy: -60.303 flat angles P-C4'-P energy: -30.514 tors. eta vs tors. theta energy: -73.220 Dist. restrs. and SS energy: 16.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -1126.911964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.911964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.375200 (E_RNA) where: Base-Base interactions energy: -827.257 where: short stacking energy: -324.027 Base-Backbone interact. energy: -0.951 local terms energy: -320.167462 where: bonds (distance) C4'-P energy: -57.106 bonds (distance) P-C4' energy: -48.886 flat angles C4'-P-C4' energy: -69.085 flat angles P-C4'-P energy: -47.987 tors. eta vs tors. theta energy: -97.103 Dist. restrs. and SS energy: 21.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -1096.298554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.298554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.581005 (E_RNA) where: Base-Base interactions energy: -795.570 where: short stacking energy: -320.389 Base-Backbone interact. energy: 4.662 local terms energy: -323.673131 where: bonds (distance) C4'-P energy: -65.151 bonds (distance) P-C4' energy: -55.447 flat angles C4'-P-C4' energy: -64.318 flat angles P-C4'-P energy: -43.523 tors. eta vs tors. theta energy: -95.235 Dist. restrs. and SS energy: 18.282 (S_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: 235 Temperature: 1.000000 Total energy: -1079.804220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.804220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.159495 (E_RNA) where: Base-Base interactions energy: -779.120 where: short stacking energy: -308.782 Base-Backbone interact. energy: -0.153 local terms energy: -315.886149 where: bonds (distance) C4'-P energy: -53.030 bonds (distance) P-C4' energy: -59.858 flat angles C4'-P-C4' energy: -67.493 flat angles P-C4'-P energy: -36.629 tors. eta vs tors. theta energy: -98.876 Dist. restrs. and SS energy: 15.355 (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: 9 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -1063.011250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.011250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.592239 (E_RNA) where: Base-Base interactions energy: -784.683 where: short stacking energy: -314.132 Base-Backbone interact. energy: -1.107 local terms energy: -292.802670 where: bonds (distance) C4'-P energy: -44.732 bonds (distance) P-C4' energy: -56.498 flat angles C4'-P-C4' energy: -59.981 flat angles P-C4'-P energy: -41.874 tors. eta vs tors. theta energy: -89.717 Dist. restrs. and SS energy: 15.581 (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: 1 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -1048.074619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.074619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.901208 (E_RNA) where: Base-Base interactions energy: -768.544 where: short stacking energy: -301.532 Base-Backbone interact. energy: 1.258 local terms energy: -295.616164 where: bonds (distance) C4'-P energy: -52.292 bonds (distance) P-C4' energy: -57.978 flat angles C4'-P-C4' energy: -61.569 flat angles P-C4'-P energy: -40.537 tors. eta vs tors. theta energy: -83.240 Dist. restrs. and SS energy: 14.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -1016.548342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.548342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.666343 (E_RNA) where: Base-Base interactions energy: -761.694 where: short stacking energy: -300.046 Base-Backbone interact. energy: 9.768 local terms energy: -284.740325 where: bonds (distance) C4'-P energy: -47.471 bonds (distance) P-C4' energy: -48.080 flat angles C4'-P-C4' energy: -62.649 flat angles P-C4'-P energy: -46.363 tors. eta vs tors. theta energy: -80.178 Dist. restrs. and SS energy: 20.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -1003.687771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.687771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.517496 (E_RNA) where: Base-Base interactions energy: -737.051 where: short stacking energy: -301.158 Base-Backbone interact. energy: -0.730 local terms energy: -284.736482 where: bonds (distance) C4'-P energy: -40.849 bonds (distance) P-C4' energy: -53.119 flat angles C4'-P-C4' energy: -68.593 flat angles P-C4'-P energy: -38.463 tors. eta vs tors. theta energy: -83.713 Dist. restrs. and SS energy: 18.830 (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: 7 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -957.433256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.433256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.189054 (E_RNA) where: Base-Base interactions energy: -721.715 where: short stacking energy: -275.828 Base-Backbone interact. energy: -1.704 local terms energy: -252.769643 where: bonds (distance) C4'-P energy: -36.013 bonds (distance) P-C4' energy: -40.818 flat angles C4'-P-C4' energy: -56.700 flat angles P-C4'-P energy: -33.212 tors. eta vs tors. theta energy: -86.027 Dist. restrs. and SS energy: 18.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -908.830828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.830828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.688183 (E_RNA) where: Base-Base interactions energy: -678.573 where: short stacking energy: -267.839 Base-Backbone interact. energy: 1.569 local terms energy: -244.683979 where: bonds (distance) C4'-P energy: -38.843 bonds (distance) P-C4' energy: -41.231 flat angles C4'-P-C4' energy: -56.331 flat angles P-C4'-P energy: -32.216 tors. eta vs tors. theta energy: -76.063 Dist. restrs. and SS energy: 12.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -896.245808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.245808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.660449 (E_RNA) where: Base-Base interactions energy: -648.181 where: short stacking energy: -254.135 Base-Backbone interact. energy: -0.049 local terms energy: -261.430255 where: bonds (distance) C4'-P energy: -37.294 bonds (distance) P-C4' energy: -39.929 flat angles C4'-P-C4' energy: -60.129 flat angles P-C4'-P energy: -53.463 tors. eta vs tors. theta energy: -70.616 Dist. restrs. and SS energy: 13.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -1098.704597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.704597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.566884 (E_RNA) where: Base-Base interactions energy: -816.621 where: short stacking energy: -324.044 Base-Backbone interact. energy: 0.218 local terms energy: -303.163744 where: bonds (distance) C4'-P energy: -48.298 bonds (distance) P-C4' energy: -54.951 flat angles C4'-P-C4' energy: -63.934 flat angles P-C4'-P energy: -43.684 tors. eta vs tors. theta energy: -92.297 Dist. restrs. and SS energy: 20.862 (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: 2 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -1103.630754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.630754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.409341 (E_RNA) where: Base-Base interactions energy: -802.454 where: short stacking energy: -319.139 Base-Backbone interact. energy: -2.432 local terms energy: -319.523756 where: bonds (distance) C4'-P energy: -54.554 bonds (distance) P-C4' energy: -53.470 flat angles C4'-P-C4' energy: -71.647 flat angles P-C4'-P energy: -48.064 tors. eta vs tors. theta energy: -91.789 Dist. restrs. and SS energy: 20.779 (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: 9 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -1087.780202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.780202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.056405 (E_RNA) where: Base-Base interactions energy: -791.138 where: short stacking energy: -308.461 Base-Backbone interact. energy: -0.605 local terms energy: -310.313488 where: bonds (distance) C4'-P energy: -51.842 bonds (distance) P-C4' energy: -52.962 flat angles C4'-P-C4' energy: -67.052 flat angles P-C4'-P energy: -45.880 tors. eta vs tors. theta energy: -92.578 Dist. restrs. and SS energy: 14.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -1060.587998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.587998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.255965 (E_RNA) where: Base-Base interactions energy: -768.896 where: short stacking energy: -306.291 Base-Backbone interact. energy: -1.593 local terms energy: -304.766752 where: bonds (distance) C4'-P energy: -50.484 bonds (distance) P-C4' energy: -55.019 flat angles C4'-P-C4' energy: -67.001 flat angles P-C4'-P energy: -39.416 tors. eta vs tors. theta energy: -92.845 Dist. restrs. and SS energy: 14.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -1057.627853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.627853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.890383 (E_RNA) where: Base-Base interactions energy: -779.415 where: short stacking energy: -305.416 Base-Backbone interact. energy: -1.530 local terms energy: -292.945123 where: bonds (distance) C4'-P energy: -45.403 bonds (distance) P-C4' energy: -58.837 flat angles C4'-P-C4' energy: -59.086 flat angles P-C4'-P energy: -39.481 tors. eta vs tors. theta energy: -90.138 Dist. restrs. and SS energy: 16.263 (S_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: 236 Temperature: 1.150000 Total energy: -1031.431409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.431409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.648714 (E_RNA) where: Base-Base interactions energy: -765.874 where: short stacking energy: -310.982 Base-Backbone interact. energy: -0.025 local terms energy: -285.750065 where: bonds (distance) C4'-P energy: -40.222 bonds (distance) P-C4' energy: -55.423 flat angles C4'-P-C4' energy: -61.909 flat angles P-C4'-P energy: -42.080 tors. eta vs tors. theta energy: -86.116 Dist. restrs. and SS energy: 20.217 (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: 7 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -940.908236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.908236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.629514 (E_RNA) where: Base-Base interactions energy: -685.223 where: short stacking energy: -264.846 Base-Backbone interact. energy: -1.862 local terms energy: -266.544806 where: bonds (distance) C4'-P energy: -48.630 bonds (distance) P-C4' energy: -53.791 flat angles C4'-P-C4' energy: -52.540 flat angles P-C4'-P energy: -38.125 tors. eta vs tors. theta energy: -73.459 Dist. restrs. and SS energy: 12.721 (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: 4 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -968.176249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.176249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.584162 (E_RNA) where: Base-Base interactions energy: -704.517 where: short stacking energy: -277.435 Base-Backbone interact. energy: -0.228 local terms energy: -281.838234 where: bonds (distance) C4'-P energy: -54.079 bonds (distance) P-C4' energy: -46.858 flat angles C4'-P-C4' energy: -60.688 flat angles P-C4'-P energy: -40.124 tors. eta vs tors. theta energy: -80.090 Dist. restrs. and SS energy: 18.408 (S_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: 236 Temperature: 1.300000 Total energy: -922.899599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.899599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.345075 (E_RNA) where: Base-Base interactions energy: -686.595 where: short stacking energy: -265.758 Base-Backbone interact. energy: -1.052 local terms energy: -251.697764 where: bonds (distance) C4'-P energy: -45.915 bonds (distance) P-C4' energy: -48.095 flat angles C4'-P-C4' energy: -48.273 flat angles P-C4'-P energy: -37.601 tors. eta vs tors. theta energy: -71.813 Dist. restrs. and SS energy: 16.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -885.340036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.340036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.523604 (E_RNA) where: Base-Base interactions energy: -641.346 where: short stacking energy: -242.747 Base-Backbone interact. energy: 3.812 local terms energy: -262.989239 where: bonds (distance) C4'-P energy: -49.439 bonds (distance) P-C4' energy: -49.155 flat angles C4'-P-C4' energy: -57.542 flat angles P-C4'-P energy: -41.680 tors. eta vs tors. theta energy: -65.174 Dist. restrs. and SS energy: 15.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -1107.184324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.184324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.224370 (E_RNA) where: Base-Base interactions energy: -804.869 where: short stacking energy: -328.756 Base-Backbone interact. energy: -0.704 local terms energy: -321.651016 where: bonds (distance) C4'-P energy: -55.107 bonds (distance) P-C4' energy: -54.148 flat angles C4'-P-C4' energy: -69.846 flat angles P-C4'-P energy: -47.208 tors. eta vs tors. theta energy: -95.343 Dist. restrs. and SS energy: 20.040 (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: 9 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -1108.224103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.224103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.081257 (E_RNA) where: Base-Base interactions energy: -813.910 where: short stacking energy: -327.246 Base-Backbone interact. energy: -0.922 local terms energy: -311.249393 where: bonds (distance) C4'-P energy: -56.522 bonds (distance) P-C4' energy: -55.122 flat angles C4'-P-C4' energy: -66.272 flat angles P-C4'-P energy: -41.107 tors. eta vs tors. theta energy: -92.226 Dist. restrs. and SS energy: 17.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -1087.966407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.966407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.702353 (E_RNA) where: Base-Base interactions energy: -802.722 where: short stacking energy: -311.812 Base-Backbone interact. energy: -1.282 local terms energy: -306.698891 where: bonds (distance) C4'-P energy: -53.470 bonds (distance) P-C4' energy: -50.060 flat angles C4'-P-C4' energy: -67.879 flat angles P-C4'-P energy: -47.947 tors. eta vs tors. theta energy: -87.343 Dist. restrs. and SS energy: 22.736 (S_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: 237 Temperature: 1.050000 Total energy: -1066.788356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.788356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.279487 (E_RNA) where: Base-Base interactions energy: -765.924 where: short stacking energy: -308.841 Base-Backbone interact. energy: -1.838 local terms energy: -314.517351 where: bonds (distance) C4'-P energy: -52.397 bonds (distance) P-C4' energy: -57.793 flat angles C4'-P-C4' energy: -68.067 flat angles P-C4'-P energy: -43.581 tors. eta vs tors. theta energy: -92.680 Dist. restrs. and SS energy: 15.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -1052.315552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.315552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.554227 (E_RNA) where: Base-Base interactions energy: -768.250 where: short stacking energy: -304.666 Base-Backbone interact. energy: -0.576 local terms energy: -296.728383 where: bonds (distance) C4'-P energy: -49.128 bonds (distance) P-C4' energy: -51.395 flat angles C4'-P-C4' energy: -65.694 flat angles P-C4'-P energy: -43.566 tors. eta vs tors. theta energy: -86.946 Dist. restrs. and SS energy: 13.239 (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: 3 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -1016.788974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.788974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.863380 (E_RNA) where: Base-Base interactions energy: -745.379 where: short stacking energy: -287.463 Base-Backbone interact. energy: 2.811 local terms energy: -293.295871 where: bonds (distance) C4'-P energy: -55.194 bonds (distance) P-C4' energy: -52.953 flat angles C4'-P-C4' energy: -57.489 flat angles P-C4'-P energy: -43.829 tors. eta vs tors. theta energy: -83.831 Dist. restrs. and SS energy: 19.074 (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: 7 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -959.013216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.013216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.100158 (E_RNA) where: Base-Base interactions energy: -709.076 where: short stacking energy: -282.828 Base-Backbone interact. energy: 7.267 local terms energy: -271.290746 where: bonds (distance) C4'-P energy: -43.733 bonds (distance) P-C4' energy: -46.020 flat angles C4'-P-C4' energy: -56.729 flat angles P-C4'-P energy: -43.624 tors. eta vs tors. theta energy: -81.184 Dist. restrs. and SS energy: 14.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -967.408242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.408242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.788910 (E_RNA) where: Base-Base interactions energy: -705.977 where: short stacking energy: -280.429 Base-Backbone interact. energy: -0.920 local terms energy: -280.891882 where: bonds (distance) C4'-P energy: -53.975 bonds (distance) P-C4' energy: -46.852 flat angles C4'-P-C4' energy: -54.950 flat angles P-C4'-P energy: -40.828 tors. eta vs tors. theta energy: -84.287 Dist. restrs. and SS energy: 20.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -898.533528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.533528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.085443 (E_RNA) where: Base-Base interactions energy: -666.168 where: short stacking energy: -247.789 Base-Backbone interact. energy: 0.492 local terms energy: -248.409337 where: bonds (distance) C4'-P energy: -53.650 bonds (distance) P-C4' energy: -45.196 flat angles C4'-P-C4' energy: -50.340 flat angles P-C4'-P energy: -32.068 tors. eta vs tors. theta energy: -67.156 Dist. restrs. and SS energy: 15.552 (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: 237 Temperature: 1.350000 Total energy: -876.402758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.402758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.023394 (E_RNA) where: Base-Base interactions energy: -635.785 where: short stacking energy: -249.847 Base-Backbone interact. energy: -1.373 local terms energy: -259.865158 where: bonds (distance) C4'-P energy: -43.210 bonds (distance) P-C4' energy: -57.505 flat angles C4'-P-C4' energy: -50.442 flat angles P-C4'-P energy: -40.685 tors. eta vs tors. theta energy: -68.024 Dist. restrs. and SS energy: 20.621 (S_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: 238 Temperature: 0.900000 Total energy: -1115.681233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.681233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.033652 (E_RNA) where: Base-Base interactions energy: -800.800 where: short stacking energy: -324.763 Base-Backbone interact. energy: 1.530 local terms energy: -329.763951 where: bonds (distance) C4'-P energy: -61.385 bonds (distance) P-C4' energy: -59.471 flat angles C4'-P-C4' energy: -68.380 flat angles P-C4'-P energy: -42.775 tors. eta vs tors. theta energy: -97.753 Dist. restrs. and SS energy: 13.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -1094.885111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.885111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.215402 (E_RNA) where: Base-Base interactions energy: -792.999 where: short stacking energy: -320.601 Base-Backbone interact. energy: -0.032 local terms energy: -322.184391 where: bonds (distance) C4'-P energy: -55.216 bonds (distance) P-C4' energy: -58.902 flat angles C4'-P-C4' energy: -64.182 flat angles P-C4'-P energy: -50.147 tors. eta vs tors. theta energy: -93.738 Dist. restrs. and SS energy: 20.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -1088.741158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.741158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.974959 (E_RNA) where: Base-Base interactions energy: -792.714 where: short stacking energy: -321.504 Base-Backbone interact. energy: -0.448 local terms energy: -317.812716 where: bonds (distance) C4'-P energy: -57.108 bonds (distance) P-C4' energy: -53.377 flat angles C4'-P-C4' energy: -67.477 flat angles P-C4'-P energy: -45.431 tors. eta vs tors. theta energy: -94.420 Dist. restrs. and SS energy: 22.234 (S_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: 238 Temperature: 1.050000 Total energy: -1054.708855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.708855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.067612 (E_RNA) where: Base-Base interactions energy: -780.364 where: short stacking energy: -312.448 Base-Backbone interact. energy: -1.120 local terms energy: -290.583000 where: bonds (distance) C4'-P energy: -55.820 bonds (distance) P-C4' energy: -50.402 flat angles C4'-P-C4' energy: -57.023 flat angles P-C4'-P energy: -41.282 tors. eta vs tors. theta energy: -86.056 Dist. restrs. and SS energy: 17.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -1062.151703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.151703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.813898 (E_RNA) where: Base-Base interactions energy: -779.434 where: short stacking energy: -311.723 Base-Backbone interact. energy: 5.252 local terms energy: -302.631616 where: bonds (distance) C4'-P energy: -57.496 bonds (distance) P-C4' energy: -48.931 flat angles C4'-P-C4' energy: -66.287 flat angles P-C4'-P energy: -41.889 tors. eta vs tors. theta energy: -88.029 Dist. restrs. and SS energy: 14.662 (S_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: 238 Temperature: 1.150000 Total energy: -996.806029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.806029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.109548 (E_RNA) where: Base-Base interactions energy: -729.476 where: short stacking energy: -296.000 Base-Backbone interact. energy: 1.274 local terms energy: -286.907049 where: bonds (distance) C4'-P energy: -50.560 bonds (distance) P-C4' energy: -57.478 flat angles C4'-P-C4' energy: -54.180 flat angles P-C4'-P energy: -37.437 tors. eta vs tors. theta energy: -87.252 Dist. restrs. and SS energy: 18.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -981.030499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.030499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.308359 (E_RNA) where: Base-Base interactions energy: -744.527 where: short stacking energy: -285.242 Base-Backbone interact. energy: 2.347 local terms energy: -256.128520 where: bonds (distance) C4'-P energy: -39.792 bonds (distance) P-C4' energy: -38.854 flat angles C4'-P-C4' energy: -52.244 flat angles P-C4'-P energy: -35.677 tors. eta vs tors. theta energy: -89.562 Dist. restrs. and SS energy: 17.278 (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: 7 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -931.702843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.702843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.694398 (E_RNA) where: Base-Base interactions energy: -678.805 where: short stacking energy: -254.119 Base-Backbone interact. energy: -0.770 local terms energy: -270.118890 where: bonds (distance) C4'-P energy: -53.193 bonds (distance) P-C4' energy: -49.964 flat angles C4'-P-C4' energy: -50.671 flat angles P-C4'-P energy: -41.702 tors. eta vs tors. theta energy: -74.589 Dist. restrs. and SS energy: 17.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -926.168680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.168680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.944216 (E_RNA) where: Base-Base interactions energy: -675.767 where: short stacking energy: -259.866 Base-Backbone interact. energy: -0.825 local terms energy: -267.352952 where: bonds (distance) C4'-P energy: -54.282 bonds (distance) P-C4' energy: -49.064 flat angles C4'-P-C4' energy: -53.818 flat angles P-C4'-P energy: -37.596 tors. eta vs tors. theta energy: -72.591 Dist. restrs. and SS energy: 17.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -838.744909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.744909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.894007 (E_RNA) where: Base-Base interactions energy: -639.896 where: short stacking energy: -255.037 Base-Backbone interact. energy: -1.697 local terms energy: -210.300350 where: bonds (distance) C4'-P energy: -26.406 bonds (distance) P-C4' energy: -31.153 flat angles C4'-P-C4' energy: -60.614 flat angles P-C4'-P energy: -20.863 tors. eta vs tors. theta energy: -71.264 Dist. restrs. and SS energy: 13.149 (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: 9 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -1110.650770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.650770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.946000 (E_RNA) where: Base-Base interactions energy: -811.128 where: short stacking energy: -326.370 Base-Backbone interact. energy: -0.776 local terms energy: -316.041868 where: bonds (distance) C4'-P energy: -51.249 bonds (distance) P-C4' energy: -56.565 flat angles C4'-P-C4' energy: -70.052 flat angles P-C4'-P energy: -45.374 tors. eta vs tors. theta energy: -92.802 Dist. restrs. and SS energy: 17.295 (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: 10 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -1106.857095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.857095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.501181 (E_RNA) where: Base-Base interactions energy: -813.224 where: short stacking energy: -327.141 Base-Backbone interact. energy: 6.451 local terms energy: -318.727752 where: bonds (distance) C4'-P energy: -53.837 bonds (distance) P-C4' energy: -51.688 flat angles C4'-P-C4' energy: -70.589 flat angles P-C4'-P energy: -48.526 tors. eta vs tors. theta energy: -94.087 Dist. restrs. and SS energy: 18.644 (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: 2 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -1091.086539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.086539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.187800 (E_RNA) where: Base-Base interactions energy: -792.962 where: short stacking energy: -327.778 Base-Backbone interact. energy: 1.877 local terms energy: -323.102097 where: bonds (distance) C4'-P energy: -56.850 bonds (distance) P-C4' energy: -68.248 flat angles C4'-P-C4' energy: -61.252 flat angles P-C4'-P energy: -45.534 tors. eta vs tors. theta energy: -91.219 Dist. restrs. and SS energy: 23.101 (S_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: 239 Temperature: 1.050000 Total energy: -1055.159230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.159230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.067309 (E_RNA) where: Base-Base interactions energy: -777.526 where: short stacking energy: -303.194 Base-Backbone interact. energy: -1.845 local terms energy: -293.696702 where: bonds (distance) C4'-P energy: -46.242 bonds (distance) P-C4' energy: -52.176 flat angles C4'-P-C4' energy: -66.010 flat angles P-C4'-P energy: -37.696 tors. eta vs tors. theta energy: -91.572 Dist. restrs. and SS energy: 17.908 (S_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: 239 Temperature: 1.100000 Total energy: -1051.004254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.004254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.437011 (E_RNA) where: Base-Base interactions energy: -769.908 where: short stacking energy: -316.886 Base-Backbone interact. energy: 1.740 local terms energy: -298.269231 where: bonds (distance) C4'-P energy: -47.009 bonds (distance) P-C4' energy: -47.864 flat angles C4'-P-C4' energy: -64.470 flat angles P-C4'-P energy: -45.845 tors. eta vs tors. theta energy: -93.081 Dist. restrs. and SS energy: 15.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -1004.538691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.538691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.739481 (E_RNA) where: Base-Base interactions energy: -757.270 where: short stacking energy: -301.216 Base-Backbone interact. energy: -0.768 local terms energy: -264.701379 where: bonds (distance) C4'-P energy: -51.969 bonds (distance) P-C4' energy: -45.248 flat angles C4'-P-C4' energy: -54.582 flat angles P-C4'-P energy: -30.090 tors. eta vs tors. theta energy: -82.812 Dist. restrs. and SS energy: 18.201 (S_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: 239 Temperature: 1.200000 Total energy: -985.799623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.799623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.041262 (E_RNA) where: Base-Base interactions energy: -734.855 where: short stacking energy: -289.105 Base-Backbone interact. energy: 8.375 local terms energy: -279.561293 where: bonds (distance) C4'-P energy: -44.810 bonds (distance) P-C4' energy: -44.249 flat angles C4'-P-C4' energy: -61.456 flat angles P-C4'-P energy: -40.142 tors. eta vs tors. theta energy: -88.906 Dist. restrs. and SS energy: 20.242 (S_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: 239 Temperature: 1.250000 Total energy: -904.505180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.505180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.013666 (E_RNA) where: Base-Base interactions energy: -688.881 where: short stacking energy: -263.178 Base-Backbone interact. energy: 6.918 local terms energy: -239.050813 where: bonds (distance) C4'-P energy: -46.305 bonds (distance) P-C4' energy: -39.587 flat angles C4'-P-C4' energy: -55.278 flat angles P-C4'-P energy: -31.209 tors. eta vs tors. theta energy: -66.672 Dist. restrs. and SS energy: 16.508 (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: 7 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -901.599677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.599677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.073026 (E_RNA) where: Base-Base interactions energy: -667.907 where: short stacking energy: -252.117 Base-Backbone interact. energy: 4.166 local terms energy: -255.332031 where: bonds (distance) C4'-P energy: -50.927 bonds (distance) P-C4' energy: -51.692 flat angles C4'-P-C4' energy: -43.713 flat angles P-C4'-P energy: -42.007 tors. eta vs tors. theta energy: -66.993 Dist. restrs. and SS energy: 17.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -855.191953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.191953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.515518 (E_RNA) where: Base-Base interactions energy: -641.312 where: short stacking energy: -258.810 Base-Backbone interact. energy: -2.604 local terms energy: -227.600084 where: bonds (distance) C4'-P energy: -33.620 bonds (distance) P-C4' energy: -34.778 flat angles C4'-P-C4' energy: -55.499 flat angles P-C4'-P energy: -35.448 tors. eta vs tors. theta energy: -68.255 Dist. restrs. and SS energy: 16.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -1102.226672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.226672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.985486 (E_RNA) where: Base-Base interactions energy: -798.975 where: short stacking energy: -323.930 Base-Backbone interact. energy: 0.421 local terms energy: -318.431604 where: bonds (distance) C4'-P energy: -52.384 bonds (distance) P-C4' energy: -59.371 flat angles C4'-P-C4' energy: -71.078 flat angles P-C4'-P energy: -41.311 tors. eta vs tors. theta energy: -94.286 Dist. restrs. and SS energy: 14.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -1109.052813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.052813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.024724 (E_RNA) where: Base-Base interactions energy: -798.610 where: short stacking energy: -315.190 Base-Backbone interact. energy: -2.144 local terms energy: -324.270123 where: bonds (distance) C4'-P energy: -64.366 bonds (distance) P-C4' energy: -56.717 flat angles C4'-P-C4' energy: -62.738 flat angles P-C4'-P energy: -48.847 tors. eta vs tors. theta energy: -91.602 Dist. restrs. and SS energy: 15.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -1077.610550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.610550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.275954 (E_RNA) where: Base-Base interactions energy: -800.874 where: short stacking energy: -327.449 Base-Backbone interact. energy: 8.223 local terms energy: -299.624512 where: bonds (distance) C4'-P energy: -48.711 bonds (distance) P-C4' energy: -55.403 flat angles C4'-P-C4' energy: -63.925 flat angles P-C4'-P energy: -37.518 tors. eta vs tors. theta energy: -94.067 Dist. restrs. and SS energy: 14.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -1069.784834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.784834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.826735 (E_RNA) where: Base-Base interactions energy: -784.159 where: short stacking energy: -308.154 Base-Backbone interact. energy: 7.415 local terms energy: -312.083340 where: bonds (distance) C4'-P energy: -55.095 bonds (distance) P-C4' energy: -56.072 flat angles C4'-P-C4' energy: -61.396 flat angles P-C4'-P energy: -45.479 tors. eta vs tors. theta energy: -94.041 Dist. restrs. and SS energy: 19.042 (S_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: 240 Temperature: 1.100000 Total energy: -1036.971103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.971103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.261358 (E_RNA) where: Base-Base interactions energy: -772.702 where: short stacking energy: -300.183 Base-Backbone interact. energy: -0.673 local terms energy: -277.885807 where: bonds (distance) C4'-P energy: -47.005 bonds (distance) P-C4' energy: -46.325 flat angles C4'-P-C4' energy: -56.338 flat angles P-C4'-P energy: -42.802 tors. eta vs tors. theta energy: -85.415 Dist. restrs. and SS energy: 14.290 (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: 4 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -1016.451837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.451837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.801268 (E_RNA) where: Base-Base interactions energy: -735.707 where: short stacking energy: -280.496 Base-Backbone interact. energy: 0.545 local terms energy: -299.639371 where: bonds (distance) C4'-P energy: -46.447 bonds (distance) P-C4' energy: -54.843 flat angles C4'-P-C4' energy: -65.791 flat angles P-C4'-P energy: -42.987 tors. eta vs tors. theta energy: -89.572 Dist. restrs. and SS energy: 18.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -931.962726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.962726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.245306 (E_RNA) where: Base-Base interactions energy: -690.021 where: short stacking energy: -274.230 Base-Backbone interact. energy: 3.751 local terms energy: -262.975748 where: bonds (distance) C4'-P energy: -48.307 bonds (distance) P-C4' energy: -52.720 flat angles C4'-P-C4' energy: -65.992 flat angles P-C4'-P energy: -32.495 tors. eta vs tors. theta energy: -63.461 Dist. restrs. and SS energy: 17.283 (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: 3 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -939.171599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.171599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.204359 (E_RNA) where: Base-Base interactions energy: -705.846 where: short stacking energy: -272.662 Base-Backbone interact. energy: 5.358 local terms energy: -259.716129 where: bonds (distance) C4'-P energy: -40.286 bonds (distance) P-C4' energy: -51.145 flat angles C4'-P-C4' energy: -55.756 flat angles P-C4'-P energy: -35.303 tors. eta vs tors. theta energy: -77.226 Dist. restrs. and SS energy: 21.033 (S_DIST_RNA) chem. 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: -924.253486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.253486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.693669 (E_RNA) where: Base-Base interactions energy: -689.301 where: short stacking energy: -255.773 Base-Backbone interact. energy: 8.633 local terms energy: -262.025588 where: bonds (distance) C4'-P energy: -42.688 bonds (distance) P-C4' energy: -57.643 flat angles C4'-P-C4' energy: -53.544 flat angles P-C4'-P energy: -36.672 tors. eta vs tors. theta energy: -71.478 Dist. restrs. and SS energy: 18.440 (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: 5 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -829.062213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.062213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.173375 (E_RNA) where: Base-Base interactions energy: -626.887 where: short stacking energy: -239.090 Base-Backbone interact. energy: 6.250 local terms energy: -226.536516 where: bonds (distance) C4'-P energy: -32.387 bonds (distance) P-C4' energy: -39.749 flat angles C4'-P-C4' energy: -44.686 flat angles P-C4'-P energy: -42.803 tors. eta vs tors. theta energy: -66.912 Dist. restrs. and SS energy: 18.111 (S_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: 241 Temperature: 0.900000 Total energy: -1113.720036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.720036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.009694 (E_RNA) where: Base-Base interactions energy: -801.761 where: short stacking energy: -325.226 Base-Backbone interact. energy: -0.118 local terms energy: -329.130381 where: bonds (distance) C4'-P energy: -57.446 bonds (distance) P-C4' energy: -62.831 flat angles C4'-P-C4' energy: -68.123 flat angles P-C4'-P energy: -47.971 tors. eta vs tors. theta energy: -92.760 Dist. restrs. and SS energy: 17.290 (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: 10 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -1096.367826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.367826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.156176 (E_RNA) where: Base-Base interactions energy: -803.381 where: short stacking energy: -336.007 Base-Backbone interact. energy: -1.084 local terms energy: -311.690941 where: bonds (distance) C4'-P energy: -42.708 bonds (distance) P-C4' energy: -59.466 flat angles C4'-P-C4' energy: -69.296 flat angles P-C4'-P energy: -47.050 tors. eta vs tors. theta energy: -93.171 Dist. restrs. and SS energy: 19.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -1069.162818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.162818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.852123 (E_RNA) where: Base-Base interactions energy: -799.582 where: short stacking energy: -307.268 Base-Backbone interact. energy: 4.329 local terms energy: -289.599230 where: bonds (distance) C4'-P energy: -49.227 bonds (distance) P-C4' energy: -49.910 flat angles C4'-P-C4' energy: -58.034 flat angles P-C4'-P energy: -45.705 tors. eta vs tors. theta energy: -86.723 Dist. restrs. and SS energy: 15.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -1070.799936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.799936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.244556 (E_RNA) where: Base-Base interactions energy: -798.815 where: short stacking energy: -310.516 Base-Backbone interact. energy: 4.707 local terms energy: -301.136772 where: bonds (distance) C4'-P energy: -53.729 bonds (distance) P-C4' energy: -52.208 flat angles C4'-P-C4' energy: -63.892 flat angles P-C4'-P energy: -36.981 tors. eta vs tors. theta energy: -94.327 Dist. restrs. and SS energy: 24.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -1038.698132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.698132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.151506 (E_RNA) where: Base-Base interactions energy: -757.441 where: short stacking energy: -310.292 Base-Backbone interact. energy: 0.792 local terms energy: -298.502503 where: bonds (distance) C4'-P energy: -45.244 bonds (distance) P-C4' energy: -58.715 flat angles C4'-P-C4' energy: -65.282 flat angles P-C4'-P energy: -42.583 tors. eta vs tors. theta energy: -86.679 Dist. restrs. and SS energy: 16.453 (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: 241 Temperature: 1.150000 Total energy: -986.526996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.526996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.086311 (E_RNA) where: Base-Base interactions energy: -729.721 where: short stacking energy: -290.907 Base-Backbone interact. energy: 0.769 local terms energy: -278.135069 where: bonds (distance) C4'-P energy: -52.519 bonds (distance) P-C4' energy: -39.475 flat angles C4'-P-C4' energy: -60.167 flat angles P-C4'-P energy: -41.388 tors. eta vs tors. theta energy: -84.586 Dist. restrs. and SS energy: 20.559 (S_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: 241 Temperature: 1.200000 Total energy: -910.784822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.784822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.086584 (E_RNA) where: Base-Base interactions energy: -685.335 where: short stacking energy: -266.796 Base-Backbone interact. energy: 1.840 local terms energy: -246.592149 where: bonds (distance) C4'-P energy: -43.390 bonds (distance) P-C4' energy: -45.150 flat angles C4'-P-C4' energy: -58.699 flat angles P-C4'-P energy: -27.492 tors. eta vs tors. theta energy: -71.861 Dist. restrs. and SS energy: 19.302 (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: 241 Temperature: 1.250000 Total energy: -935.059196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.059196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.123253 (E_RNA) where: Base-Base interactions energy: -701.723 where: short stacking energy: -264.408 Base-Backbone interact. energy: 5.657 local terms energy: -251.057028 where: bonds (distance) C4'-P energy: -52.863 bonds (distance) P-C4' energy: -36.229 flat angles C4'-P-C4' energy: -54.303 flat angles P-C4'-P energy: -34.076 tors. eta vs tors. theta energy: -73.586 Dist. restrs. and SS energy: 12.064 (S_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: 241 Temperature: 1.300000 Total energy: -910.408865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.408865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.061110 (E_RNA) where: Base-Base interactions energy: -682.213 where: short stacking energy: -267.499 Base-Backbone interact. energy: 4.854 local terms energy: -252.701325 where: bonds (distance) C4'-P energy: -38.152 bonds (distance) P-C4' energy: -51.745 flat angles C4'-P-C4' energy: -54.994 flat angles P-C4'-P energy: -33.272 tors. eta vs tors. theta energy: -74.539 Dist. restrs. and SS energy: 19.652 (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: 5 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -816.032157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.032157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.308442 (E_RNA) where: Base-Base interactions energy: -604.102 where: short stacking energy: -223.917 Base-Backbone interact. energy: 4.662 local terms energy: -232.869368 where: bonds (distance) C4'-P energy: -33.407 bonds (distance) P-C4' energy: -55.007 flat angles C4'-P-C4' energy: -56.328 flat angles P-C4'-P energy: -28.227 tors. eta vs tors. theta energy: -59.900 Dist. restrs. and SS energy: 16.276 (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: 10 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -1118.901062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.901062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.465134 (E_RNA) where: Base-Base interactions energy: -814.366 where: short stacking energy: -334.849 Base-Backbone interact. energy: 1.566 local terms energy: -325.664801 where: bonds (distance) C4'-P energy: -61.897 bonds (distance) P-C4' energy: -58.774 flat angles C4'-P-C4' energy: -60.833 flat angles P-C4'-P energy: -47.906 tors. eta vs tors. theta energy: -96.255 Dist. restrs. and SS energy: 19.564 (S_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: 242 Temperature: 0.950000 Total energy: -1103.109905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.109905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.341384 (E_RNA) where: Base-Base interactions energy: -807.966 where: short stacking energy: -326.067 Base-Backbone interact. energy: 6.360 local terms energy: -316.735482 where: bonds (distance) C4'-P energy: -58.497 bonds (distance) P-C4' energy: -63.316 flat angles C4'-P-C4' energy: -60.563 flat angles P-C4'-P energy: -43.461 tors. eta vs tors. theta energy: -90.897 Dist. restrs. and SS energy: 15.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -1072.864496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.864496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.546073 (E_RNA) where: Base-Base interactions energy: -796.864 where: short stacking energy: -310.120 Base-Backbone interact. energy: 6.321 local terms energy: -303.003117 where: bonds (distance) C4'-P energy: -60.359 bonds (distance) P-C4' energy: -53.484 flat angles C4'-P-C4' energy: -55.141 flat angles P-C4'-P energy: -42.478 tors. eta vs tors. theta energy: -91.540 Dist. restrs. and SS energy: 20.682 (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: 242 Temperature: 1.050000 Total energy: -1076.266576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.266576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.734150 (E_RNA) where: Base-Base interactions energy: -795.178 where: short stacking energy: -311.211 Base-Backbone interact. energy: -1.040 local terms energy: -296.515713 where: bonds (distance) C4'-P energy: -44.671 bonds (distance) P-C4' energy: -59.309 flat angles C4'-P-C4' energy: -60.423 flat angles P-C4'-P energy: -42.665 tors. eta vs tors. theta energy: -89.448 Dist. restrs. and SS energy: 16.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -1009.069477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.069477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.224356 (E_RNA) where: Base-Base interactions energy: -742.255 where: short stacking energy: -298.531 Base-Backbone interact. energy: 0.495 local terms energy: -285.464693 where: bonds (distance) C4'-P energy: -50.592 bonds (distance) P-C4' energy: -49.955 flat angles C4'-P-C4' energy: -63.538 flat angles P-C4'-P energy: -34.946 tors. eta vs tors. theta energy: -86.434 Dist. restrs. and SS energy: 18.155 (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: 8 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -1017.409874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.409874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.881213 (E_RNA) where: Base-Base interactions energy: -765.998 where: short stacking energy: -307.337 Base-Backbone interact. energy: 1.055 local terms energy: -269.938332 where: bonds (distance) C4'-P energy: -51.784 bonds (distance) P-C4' energy: -40.154 flat angles C4'-P-C4' energy: -53.454 flat angles P-C4'-P energy: -35.755 tors. eta vs tors. theta energy: -88.791 Dist. restrs. and SS energy: 17.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -966.240986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.240986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.720577 (E_RNA) where: Base-Base interactions energy: -704.280 where: short stacking energy: -275.950 Base-Backbone interact. energy: 0.745 local terms energy: -275.185444 where: bonds (distance) C4'-P energy: -44.755 bonds (distance) P-C4' energy: -54.264 flat angles C4'-P-C4' energy: -60.975 flat angles P-C4'-P energy: -40.401 tors. eta vs tors. theta energy: -74.791 Dist. restrs. and SS energy: 12.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -898.869420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.869420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.758674 (E_RNA) where: Base-Base interactions energy: -654.106 where: short stacking energy: -263.981 Base-Backbone interact. energy: 0.238 local terms energy: -259.891320 where: bonds (distance) C4'-P energy: -46.613 bonds (distance) P-C4' energy: -52.490 flat angles C4'-P-C4' energy: -57.530 flat angles P-C4'-P energy: -30.269 tors. eta vs tors. theta energy: -72.989 Dist. restrs. and SS energy: 14.889 (S_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: 242 Temperature: 1.300000 Total energy: -924.591487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.591487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.352982 (E_RNA) where: Base-Base interactions energy: -696.430 where: short stacking energy: -272.570 Base-Backbone interact. energy: 7.456 local terms energy: -255.378970 where: bonds (distance) C4'-P energy: -34.131 bonds (distance) P-C4' energy: -53.084 flat angles C4'-P-C4' energy: -54.752 flat angles P-C4'-P energy: -37.688 tors. eta vs tors. theta energy: -75.723 Dist. restrs. and SS energy: 19.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -845.002774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.002774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.409510 (E_RNA) where: Base-Base interactions energy: -644.259 where: short stacking energy: -247.170 Base-Backbone interact. energy: 0.329 local terms energy: -218.479563 where: bonds (distance) C4'-P energy: -34.648 bonds (distance) P-C4' energy: -42.049 flat angles C4'-P-C4' energy: -48.859 flat angles P-C4'-P energy: -25.496 tors. eta vs tors. theta energy: -67.429 Dist. restrs. and SS energy: 17.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -1119.416158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.416158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.002559 (E_RNA) where: Base-Base interactions energy: -819.796 where: short stacking energy: -338.256 Base-Backbone interact. energy: 5.823 local terms energy: -326.029877 where: bonds (distance) C4'-P energy: -60.778 bonds (distance) P-C4' energy: -64.801 flat angles C4'-P-C4' energy: -61.823 flat angles P-C4'-P energy: -43.791 tors. eta vs tors. theta energy: -94.837 Dist. restrs. and SS energy: 20.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -1097.073835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.073835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.848450 (E_RNA) where: Base-Base interactions energy: -789.931 where: short stacking energy: -322.777 Base-Backbone interact. energy: -1.844 local terms energy: -325.073806 where: bonds (distance) C4'-P energy: -59.244 bonds (distance) P-C4' energy: -55.902 flat angles C4'-P-C4' energy: -68.233 flat angles P-C4'-P energy: -48.017 tors. eta vs tors. theta energy: -93.678 Dist. restrs. and SS energy: 19.775 (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: 9 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -1074.444997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.444997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.268204 (E_RNA) where: Base-Base interactions energy: -786.686 where: short stacking energy: -320.967 Base-Backbone interact. energy: 1.304 local terms energy: -304.886468 where: bonds (distance) C4'-P energy: -45.812 bonds (distance) P-C4' energy: -55.695 flat angles C4'-P-C4' energy: -69.206 flat angles P-C4'-P energy: -46.132 tors. eta vs tors. theta energy: -88.040 Dist. restrs. and SS energy: 15.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -1042.211655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.211655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.784329 (E_RNA) where: Base-Base interactions energy: -771.276 where: short stacking energy: -307.411 Base-Backbone interact. energy: 1.024 local terms energy: -292.532445 where: bonds (distance) C4'-P energy: -40.086 bonds (distance) P-C4' energy: -52.300 flat angles C4'-P-C4' energy: -67.939 flat angles P-C4'-P energy: -45.969 tors. eta vs tors. theta energy: -86.238 Dist. restrs. and SS energy: 20.573 (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: 1 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -1039.943357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.943357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.613844 (E_RNA) where: Base-Base interactions energy: -769.549 where: short stacking energy: -305.752 Base-Backbone interact. energy: 0.088 local terms energy: -288.153121 where: bonds (distance) C4'-P energy: -54.085 bonds (distance) P-C4' energy: -52.365 flat angles C4'-P-C4' energy: -57.210 flat angles P-C4'-P energy: -42.593 tors. eta vs tors. theta energy: -81.899 Dist. restrs. and SS energy: 17.670 (S_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: 243 Temperature: 1.150000 Total energy: -1020.453068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.453068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.012304 (E_RNA) where: Base-Base interactions energy: -747.735 where: short stacking energy: -309.123 Base-Backbone interact. energy: 2.583 local terms energy: -289.860085 where: bonds (distance) C4'-P energy: -50.800 bonds (distance) P-C4' energy: -49.163 flat angles C4'-P-C4' energy: -61.214 flat angles P-C4'-P energy: -43.155 tors. eta vs tors. theta energy: -85.528 Dist. restrs. and SS energy: 14.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -973.884003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.884003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.896026 (E_RNA) where: Base-Base interactions energy: -706.812 where: short stacking energy: -278.967 Base-Backbone interact. energy: 1.533 local terms energy: -283.617809 where: bonds (distance) C4'-P energy: -47.917 bonds (distance) P-C4' energy: -58.924 flat angles C4'-P-C4' energy: -60.179 flat angles P-C4'-P energy: -31.092 tors. eta vs tors. theta energy: -85.506 Dist. restrs. and SS energy: 15.012 (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: 3 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -986.153041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.153041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.304132 (E_RNA) where: Base-Base interactions energy: -738.897 where: short stacking energy: -290.875 Base-Backbone interact. energy: -1.139 local terms energy: -267.267928 where: bonds (distance) C4'-P energy: -43.627 bonds (distance) P-C4' energy: -54.133 flat angles C4'-P-C4' energy: -56.635 flat angles P-C4'-P energy: -30.836 tors. eta vs tors. theta energy: -82.037 Dist. restrs. and SS energy: 21.151 (S_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: 243 Temperature: 1.300000 Total energy: -926.518892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.518892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.025428 (E_RNA) where: Base-Base interactions energy: -665.485 where: short stacking energy: -259.652 Base-Backbone interact. energy: -0.198 local terms energy: -274.342223 where: bonds (distance) C4'-P energy: -45.276 bonds (distance) P-C4' energy: -55.987 flat angles C4'-P-C4' energy: -58.829 flat angles P-C4'-P energy: -34.857 tors. eta vs tors. theta energy: -79.394 Dist. restrs. and SS energy: 13.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -913.310839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.310839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.743103 (E_RNA) where: Base-Base interactions energy: -667.974 where: short stacking energy: -258.689 Base-Backbone interact. energy: 0.126 local terms energy: -262.894948 where: bonds (distance) C4'-P energy: -53.877 bonds (distance) P-C4' energy: -55.826 flat angles C4'-P-C4' energy: -46.885 flat angles P-C4'-P energy: -32.918 tors. eta vs tors. theta energy: -73.388 Dist. restrs. and SS energy: 17.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -1118.056379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.056379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.713211 (E_RNA) where: Base-Base interactions energy: -822.554 where: short stacking energy: -325.483 Base-Backbone interact. energy: 4.767 local terms energy: -320.926051 where: bonds (distance) C4'-P energy: -62.879 bonds (distance) P-C4' energy: -54.333 flat angles C4'-P-C4' energy: -68.475 flat angles P-C4'-P energy: -44.974 tors. eta vs tors. theta energy: -90.265 Dist. restrs. and SS energy: 20.657 (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: 2 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -1097.079438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.079438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.133383 (E_RNA) where: Base-Base interactions energy: -811.507 where: short stacking energy: -322.887 Base-Backbone interact. energy: 5.897 local terms energy: -313.523144 where: bonds (distance) C4'-P energy: -46.595 bonds (distance) P-C4' energy: -59.074 flat angles C4'-P-C4' energy: -67.672 flat angles P-C4'-P energy: -48.069 tors. eta vs tors. theta energy: -92.114 Dist. restrs. and SS energy: 22.054 (S_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: 244 Temperature: 1.000000 Total energy: -1070.321869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.321869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.136028 (E_RNA) where: Base-Base interactions energy: -770.409 where: short stacking energy: -310.114 Base-Backbone interact. energy: -1.592 local terms energy: -318.135196 where: bonds (distance) C4'-P energy: -60.975 bonds (distance) P-C4' energy: -55.883 flat angles C4'-P-C4' energy: -70.710 flat angles P-C4'-P energy: -42.665 tors. eta vs tors. theta energy: -87.901 Dist. restrs. and SS energy: 19.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -1061.888553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.888553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.628569 (E_RNA) where: Base-Base interactions energy: -777.921 where: short stacking energy: -311.926 Base-Backbone interact. energy: 5.325 local terms energy: -305.031972 where: bonds (distance) C4'-P energy: -55.550 bonds (distance) P-C4' energy: -58.281 flat angles C4'-P-C4' energy: -65.939 flat angles P-C4'-P energy: -42.337 tors. eta vs tors. theta energy: -82.926 Dist. restrs. and SS energy: 15.740 (S_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: 244 Temperature: 1.100000 Total energy: -1048.041808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.041808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.217965 (E_RNA) where: Base-Base interactions energy: -776.315 where: short stacking energy: -310.050 Base-Backbone interact. energy: 5.324 local terms energy: -291.227402 where: bonds (distance) C4'-P energy: -51.315 bonds (distance) P-C4' energy: -46.677 flat angles C4'-P-C4' energy: -63.061 flat angles P-C4'-P energy: -35.458 tors. eta vs tors. theta energy: -94.717 Dist. restrs. and SS energy: 14.176 (S_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: 244 Temperature: 1.150000 Total energy: -1039.641424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.641424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.171303 (E_RNA) where: Base-Base interactions energy: -770.570 where: short stacking energy: -311.432 Base-Backbone interact. energy: 4.354 local terms energy: -289.955283 where: bonds (distance) C4'-P energy: -48.731 bonds (distance) P-C4' energy: -47.835 flat angles C4'-P-C4' energy: -62.682 flat angles P-C4'-P energy: -40.834 tors. eta vs tors. theta energy: -89.873 Dist. restrs. and SS energy: 16.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -1007.781152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.781152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.217093 (E_RNA) where: Base-Base interactions energy: -712.272 where: short stacking energy: -286.121 Base-Backbone interact. energy: 0.727 local terms energy: -307.672193 where: bonds (distance) C4'-P energy: -52.042 bonds (distance) P-C4' energy: -59.509 flat angles C4'-P-C4' energy: -56.970 flat angles P-C4'-P energy: -50.923 tors. eta vs tors. theta energy: -88.228 Dist. restrs. and SS energy: 11.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -989.721350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.721350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.521678 (E_RNA) where: Base-Base interactions energy: -743.614 where: short stacking energy: -299.035 Base-Backbone interact. energy: 0.934 local terms energy: -266.841501 where: bonds (distance) C4'-P energy: -37.290 bonds (distance) P-C4' energy: -49.948 flat angles C4'-P-C4' energy: -56.685 flat angles P-C4'-P energy: -37.616 tors. eta vs tors. theta energy: -85.302 Dist. restrs. and SS energy: 19.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -905.449127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.449127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.171714 (E_RNA) where: Base-Base interactions energy: -677.120 where: short stacking energy: -271.484 Base-Backbone interact. energy: -0.714 local terms energy: -244.338585 where: bonds (distance) C4'-P energy: -45.200 bonds (distance) P-C4' energy: -38.719 flat angles C4'-P-C4' energy: -56.521 flat angles P-C4'-P energy: -30.885 tors. eta vs tors. theta energy: -73.013 Dist. restrs. and SS energy: 16.723 (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: 6 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -861.809380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.809380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.531964 (E_RNA) where: Base-Base interactions energy: -635.006 where: short stacking energy: -248.520 Base-Backbone interact. energy: 0.177 local terms energy: -244.703491 where: bonds (distance) C4'-P energy: -49.048 bonds (distance) P-C4' energy: -47.292 flat angles C4'-P-C4' energy: -47.516 flat angles P-C4'-P energy: -27.567 tors. eta vs tors. theta energy: -73.281 Dist. restrs. and SS energy: 17.723 (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: 10 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -1125.143756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.143756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.444426 (E_RNA) where: Base-Base interactions energy: -831.678 where: short stacking energy: -324.821 Base-Backbone interact. energy: 6.657 local terms energy: -322.422818 where: bonds (distance) C4'-P energy: -59.249 bonds (distance) P-C4' energy: -63.627 flat angles C4'-P-C4' energy: -63.312 flat angles P-C4'-P energy: -46.119 tors. eta vs tors. theta energy: -90.116 Dist. restrs. and SS energy: 22.301 (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: 245 Temperature: 0.950000 Total energy: -1102.244214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.244214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.632649 (E_RNA) where: Base-Base interactions energy: -807.322 where: short stacking energy: -329.066 Base-Backbone interact. energy: 0.389 local terms energy: -316.699270 where: bonds (distance) C4'-P energy: -55.164 bonds (distance) P-C4' energy: -53.769 flat angles C4'-P-C4' energy: -64.652 flat angles P-C4'-P energy: -48.989 tors. eta vs tors. theta energy: -94.125 Dist. restrs. and SS energy: 21.388 (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: 4 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -1066.375035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.375035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.801101 (E_RNA) where: Base-Base interactions energy: -786.930 where: short stacking energy: -308.979 Base-Backbone interact. energy: 0.823 local terms energy: -301.694302 where: bonds (distance) C4'-P energy: -52.630 bonds (distance) P-C4' energy: -59.218 flat angles C4'-P-C4' energy: -66.691 flat angles P-C4'-P energy: -33.238 tors. eta vs tors. theta energy: -89.917 Dist. restrs. and SS energy: 21.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -1060.326504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.326504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.571091 (E_RNA) where: Base-Base interactions energy: -776.311 where: short stacking energy: -313.211 Base-Backbone interact. energy: 0.647 local terms energy: -299.907020 where: bonds (distance) C4'-P energy: -40.402 bonds (distance) P-C4' energy: -52.449 flat angles C4'-P-C4' energy: -69.843 flat angles P-C4'-P energy: -41.766 tors. eta vs tors. theta energy: -95.447 Dist. restrs. and SS energy: 15.245 (S_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: 245 Temperature: 1.100000 Total energy: -1042.773880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.773880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.139500 (E_RNA) where: Base-Base interactions energy: -776.407 where: short stacking energy: -308.669 Base-Backbone interact. energy: 1.720 local terms energy: -284.452027 where: bonds (distance) C4'-P energy: -41.213 bonds (distance) P-C4' energy: -53.379 flat angles C4'-P-C4' energy: -59.929 flat angles P-C4'-P energy: -41.188 tors. eta vs tors. theta energy: -88.742 Dist. restrs. and SS energy: 16.366 (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: 7 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -1034.948319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.948319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.040493 (E_RNA) where: Base-Base interactions energy: -751.909 where: short stacking energy: -306.686 Base-Backbone interact. energy: -0.938 local terms energy: -297.193913 where: bonds (distance) C4'-P energy: -45.622 bonds (distance) P-C4' energy: -57.133 flat angles C4'-P-C4' energy: -59.982 flat angles P-C4'-P energy: -42.525 tors. eta vs tors. theta energy: -91.933 Dist. restrs. and SS energy: 15.092 (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: 8 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -983.824507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.824507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.823019 (E_RNA) where: Base-Base interactions energy: -731.033 where: short stacking energy: -291.545 Base-Backbone interact. energy: -0.098 local terms energy: -271.691725 where: bonds (distance) C4'-P energy: -40.122 bonds (distance) P-C4' energy: -58.365 flat angles C4'-P-C4' energy: -53.096 flat angles P-C4'-P energy: -34.250 tors. eta vs tors. theta energy: -85.859 Dist. restrs. and SS energy: 18.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -986.445137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.445137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.228680 (E_RNA) where: Base-Base interactions energy: -731.334 where: short stacking energy: -294.426 Base-Backbone interact. energy: 8.946 local terms energy: -279.840883 where: bonds (distance) C4'-P energy: -45.173 bonds (distance) P-C4' energy: -51.635 flat angles C4'-P-C4' energy: -64.694 flat angles P-C4'-P energy: -33.102 tors. eta vs tors. theta energy: -85.237 Dist. restrs. and SS energy: 15.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -881.834388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.834388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.383186 (E_RNA) where: Base-Base interactions energy: -658.202 where: short stacking energy: -246.855 Base-Backbone interact. energy: 0.981 local terms energy: -239.162268 where: bonds (distance) C4'-P energy: -41.847 bonds (distance) P-C4' energy: -49.790 flat angles C4'-P-C4' energy: -57.937 flat angles P-C4'-P energy: -27.371 tors. eta vs tors. theta energy: -62.217 Dist. restrs. and SS energy: 14.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -888.872315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.872315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.258726 (E_RNA) where: Base-Base interactions energy: -672.333 where: short stacking energy: -252.503 Base-Backbone interact. energy: 0.681 local terms energy: -233.606889 where: bonds (distance) C4'-P energy: -41.976 bonds (distance) P-C4' energy: -44.579 flat angles C4'-P-C4' energy: -46.894 flat angles P-C4'-P energy: -37.264 tors. eta vs tors. theta energy: -62.895 Dist. restrs. and SS energy: 16.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -1124.291164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.291164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.089267 (E_RNA) where: Base-Base interactions energy: -827.797 where: short stacking energy: -330.028 Base-Backbone interact. energy: 4.731 local terms energy: -322.023210 where: bonds (distance) C4'-P energy: -54.987 bonds (distance) P-C4' energy: -59.839 flat angles C4'-P-C4' energy: -74.460 flat angles P-C4'-P energy: -41.092 tors. eta vs tors. theta energy: -91.644 Dist. restrs. and SS energy: 20.798 (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: 2 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -1111.122498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.122498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.928859 (E_RNA) where: Base-Base interactions energy: -790.159 where: short stacking energy: -326.689 Base-Backbone interact. energy: -1.360 local terms energy: -338.409568 where: bonds (distance) C4'-P energy: -60.096 bonds (distance) P-C4' energy: -61.922 flat angles C4'-P-C4' energy: -66.639 flat angles P-C4'-P energy: -51.654 tors. eta vs tors. theta energy: -98.099 Dist. restrs. and SS energy: 18.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -1071.234479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.234479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.464489 (E_RNA) where: Base-Base interactions energy: -773.964 where: short stacking energy: -315.284 Base-Backbone interact. energy: -0.813 local terms energy: -313.687589 where: bonds (distance) C4'-P energy: -56.175 bonds (distance) P-C4' energy: -63.552 flat angles C4'-P-C4' energy: -62.726 flat angles P-C4'-P energy: -35.199 tors. eta vs tors. theta energy: -96.036 Dist. restrs. and SS energy: 17.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -1063.129004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.129004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.027129 (E_RNA) where: Base-Base interactions energy: -791.958 where: short stacking energy: -319.238 Base-Backbone interact. energy: 0.082 local terms energy: -290.151207 where: bonds (distance) C4'-P energy: -57.772 bonds (distance) P-C4' energy: -41.969 flat angles C4'-P-C4' energy: -63.275 flat angles P-C4'-P energy: -38.432 tors. eta vs tors. theta energy: -88.703 Dist. restrs. and SS energy: 18.898 (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: 1 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -1021.381018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.381018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.418485 (E_RNA) where: Base-Base interactions energy: -722.413 where: short stacking energy: -293.396 Base-Backbone interact. energy: -0.412 local terms energy: -317.593546 where: bonds (distance) C4'-P energy: -57.043 bonds (distance) P-C4' energy: -57.151 flat angles C4'-P-C4' energy: -69.654 flat angles P-C4'-P energy: -46.527 tors. eta vs tors. theta energy: -87.219 Dist. restrs. and SS energy: 19.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -998.917678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.917678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.874360 (E_RNA) where: Base-Base interactions energy: -736.284 where: short stacking energy: -295.407 Base-Backbone interact. energy: 3.287 local terms energy: -281.877615 where: bonds (distance) C4'-P energy: -34.407 bonds (distance) P-C4' energy: -60.526 flat angles C4'-P-C4' energy: -62.681 flat angles P-C4'-P energy: -35.323 tors. eta vs tors. theta energy: -88.940 Dist. restrs. and SS energy: 15.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -983.447606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.447606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.150538 (E_RNA) where: Base-Base interactions energy: -728.606 where: short stacking energy: -288.462 Base-Backbone interact. energy: 4.563 local terms energy: -279.108281 where: bonds (distance) C4'-P energy: -51.202 bonds (distance) P-C4' energy: -41.098 flat angles C4'-P-C4' energy: -62.406 flat angles P-C4'-P energy: -43.528 tors. eta vs tors. theta energy: -80.875 Dist. restrs. and SS energy: 19.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -994.655052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.655052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.262607 (E_RNA) where: Base-Base interactions energy: -746.140 where: short stacking energy: -288.575 Base-Backbone interact. energy: 1.711 local terms energy: -266.833180 where: bonds (distance) C4'-P energy: -46.450 bonds (distance) P-C4' energy: -44.143 flat angles C4'-P-C4' energy: -58.387 flat angles P-C4'-P energy: -38.363 tors. eta vs tors. theta energy: -79.490 Dist. restrs. and SS energy: 16.608 (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: 6 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -910.091097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.091097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.437430 (E_RNA) where: Base-Base interactions energy: -679.489 where: short stacking energy: -263.349 Base-Backbone interact. energy: 0.093 local terms energy: -247.041191 where: bonds (distance) C4'-P energy: -42.561 bonds (distance) P-C4' energy: -41.557 flat angles C4'-P-C4' energy: -45.981 flat angles P-C4'-P energy: -42.866 tors. eta vs tors. theta energy: -74.076 Dist. restrs. and SS energy: 16.346 (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: 5 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -843.150975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.150975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.303106 (E_RNA) where: Base-Base interactions energy: -640.573 where: short stacking energy: -246.103 Base-Backbone interact. energy: 4.060 local terms energy: -223.790885 where: bonds (distance) C4'-P energy: -42.481 bonds (distance) P-C4' energy: -43.858 flat angles C4'-P-C4' energy: -43.758 flat angles P-C4'-P energy: -25.262 tors. eta vs tors. theta energy: -68.432 Dist. restrs. and SS energy: 17.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -1119.661789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.661789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.445010 (E_RNA) where: Base-Base interactions energy: -813.324 where: short stacking energy: -321.519 Base-Backbone interact. energy: 5.635 local terms energy: -333.756131 where: bonds (distance) C4'-P energy: -64.875 bonds (distance) P-C4' energy: -51.422 flat angles C4'-P-C4' energy: -66.775 flat angles P-C4'-P energy: -53.128 tors. eta vs tors. theta energy: -97.556 Dist. restrs. and SS energy: 21.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -1093.714343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.714343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.311646 (E_RNA) where: Base-Base interactions energy: -807.210 where: short stacking energy: -320.273 Base-Backbone interact. energy: 6.151 local terms energy: -313.252888 where: bonds (distance) C4'-P energy: -55.727 bonds (distance) P-C4' energy: -54.864 flat angles C4'-P-C4' energy: -69.024 flat angles P-C4'-P energy: -41.812 tors. eta vs tors. theta energy: -91.825 Dist. restrs. and SS energy: 20.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -1079.675350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.675350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.730677 (E_RNA) where: Base-Base interactions energy: -775.510 where: short stacking energy: -318.513 Base-Backbone interact. energy: 0.879 local terms energy: -321.100339 where: bonds (distance) C4'-P energy: -60.945 bonds (distance) P-C4' energy: -55.768 flat angles C4'-P-C4' energy: -70.890 flat angles P-C4'-P energy: -45.703 tors. eta vs tors. theta energy: -87.793 Dist. restrs. and SS energy: 16.055 (S_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: 247 Temperature: 1.050000 Total energy: -1077.411801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.411801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.983876 (E_RNA) where: Base-Base interactions energy: -785.161 where: short stacking energy: -319.991 Base-Backbone interact. energy: 2.295 local terms energy: -311.117429 where: bonds (distance) C4'-P energy: -50.199 bonds (distance) P-C4' energy: -53.006 flat angles C4'-P-C4' energy: -62.861 flat angles P-C4'-P energy: -51.164 tors. eta vs tors. theta energy: -93.888 Dist. restrs. and SS energy: 16.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -1011.484518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.484518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.090306 (E_RNA) where: Base-Base interactions energy: -730.780 where: short stacking energy: -311.122 Base-Backbone interact. energy: -2.197 local terms energy: -294.113954 where: bonds (distance) C4'-P energy: -47.460 bonds (distance) P-C4' energy: -65.878 flat angles C4'-P-C4' energy: -61.867 flat angles P-C4'-P energy: -32.973 tors. eta vs tors. theta energy: -85.937 Dist. restrs. and SS energy: 15.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -988.061474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.061474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.863386 (E_RNA) where: Base-Base interactions energy: -735.716 where: short stacking energy: -293.996 Base-Backbone interact. energy: 2.496 local terms energy: -270.643394 where: bonds (distance) C4'-P energy: -42.624 bonds (distance) P-C4' energy: -46.981 flat angles C4'-P-C4' energy: -59.856 flat angles P-C4'-P energy: -41.296 tors. eta vs tors. theta energy: -79.887 Dist. restrs. and SS energy: 15.802 (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: 3 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -998.327563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.327563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.054573 (E_RNA) where: Base-Base interactions energy: -738.363 where: short stacking energy: -305.385 Base-Backbone interact. energy: 2.362 local terms energy: -282.054092 where: bonds (distance) C4'-P energy: -49.181 bonds (distance) P-C4' energy: -49.517 flat angles C4'-P-C4' energy: -56.569 flat angles P-C4'-P energy: -38.151 tors. eta vs tors. theta energy: -88.636 Dist. restrs. and SS energy: 19.727 (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: 247 Temperature: 1.250000 Total energy: -911.424412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.424412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.374681 (E_RNA) where: Base-Base interactions energy: -692.180 where: short stacking energy: -271.776 Base-Backbone interact. energy: -0.518 local terms energy: -234.676825 where: bonds (distance) C4'-P energy: -43.815 bonds (distance) P-C4' energy: -40.302 flat angles C4'-P-C4' energy: -55.103 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -73.470 Dist. restrs. and SS energy: 15.950 (S_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: 247 Temperature: 1.300000 Total energy: -950.551054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.551054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.132380 (E_RNA) where: Base-Base interactions energy: -701.445 where: short stacking energy: -276.129 Base-Backbone interact. energy: -2.992 local terms energy: -260.695664 where: bonds (distance) C4'-P energy: -50.893 bonds (distance) P-C4' energy: -46.691 flat angles C4'-P-C4' energy: -47.851 flat angles P-C4'-P energy: -42.076 tors. eta vs tors. theta energy: -73.184 Dist. restrs. and SS energy: 14.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -841.382237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.382237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.904851 (E_RNA) where: Base-Base interactions energy: -613.768 where: short stacking energy: -235.968 Base-Backbone interact. energy: -1.424 local terms energy: -240.712118 where: bonds (distance) C4'-P energy: -33.658 bonds (distance) P-C4' energy: -49.939 flat angles C4'-P-C4' energy: -49.917 flat angles P-C4'-P energy: -40.961 tors. eta vs tors. theta energy: -66.237 Dist. restrs. and SS energy: 14.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -1135.066207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.066207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.845998 (E_RNA) where: Base-Base interactions energy: -838.063 where: short stacking energy: -341.168 Base-Backbone interact. energy: 5.502 local terms energy: -321.285346 where: bonds (distance) C4'-P energy: -59.520 bonds (distance) P-C4' energy: -51.327 flat angles C4'-P-C4' energy: -67.428 flat angles P-C4'-P energy: -44.483 tors. eta vs tors. theta energy: -98.528 Dist. restrs. and SS energy: 18.780 (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: 2 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -1107.134561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.134561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.762873 (E_RNA) where: Base-Base interactions energy: -805.830 where: short stacking energy: -328.681 Base-Backbone interact. energy: 0.353 local terms energy: -324.285972 where: bonds (distance) C4'-P energy: -58.422 bonds (distance) P-C4' energy: -52.313 flat angles C4'-P-C4' energy: -65.125 flat angles P-C4'-P energy: -49.177 tors. eta vs tors. theta energy: -99.249 Dist. restrs. and SS energy: 22.628 (S_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: 248 Temperature: 1.000000 Total energy: -1089.664143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.664143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.758131 (E_RNA) where: Base-Base interactions energy: -791.351 where: short stacking energy: -326.963 Base-Backbone interact. energy: 3.972 local terms energy: -321.379352 where: bonds (distance) C4'-P energy: -48.329 bonds (distance) P-C4' energy: -59.058 flat angles C4'-P-C4' energy: -64.976 flat angles P-C4'-P energy: -54.542 tors. eta vs tors. theta energy: -94.474 Dist. restrs. and SS energy: 19.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -1081.797201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.797201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.926866 (E_RNA) where: Base-Base interactions energy: -797.649 where: short stacking energy: -321.360 Base-Backbone interact. energy: 0.134 local terms energy: -302.411274 where: bonds (distance) C4'-P energy: -43.965 bonds (distance) P-C4' energy: -57.337 flat angles C4'-P-C4' energy: -61.832 flat angles P-C4'-P energy: -47.821 tors. eta vs tors. theta energy: -91.456 Dist. restrs. and SS energy: 18.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -1034.210888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.210888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.694028 (E_RNA) where: Base-Base interactions energy: -774.208 where: short stacking energy: -312.993 Base-Backbone interact. energy: 5.342 local terms energy: -283.827935 where: bonds (distance) C4'-P energy: -50.449 bonds (distance) P-C4' energy: -41.246 flat angles C4'-P-C4' energy: -64.877 flat angles P-C4'-P energy: -40.408 tors. eta vs tors. theta energy: -86.848 Dist. restrs. and SS energy: 18.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -1001.357309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.357309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.002038 (E_RNA) where: Base-Base interactions energy: -734.976 where: short stacking energy: -302.520 Base-Backbone interact. energy: 4.276 local terms energy: -288.301587 where: bonds (distance) C4'-P energy: -52.120 bonds (distance) P-C4' energy: -52.053 flat angles C4'-P-C4' energy: -61.715 flat angles P-C4'-P energy: -36.317 tors. eta vs tors. theta energy: -86.097 Dist. restrs. and SS energy: 17.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -993.189181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.189181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.657124 (E_RNA) where: Base-Base interactions energy: -755.032 where: short stacking energy: -304.077 Base-Backbone interact. energy: 2.251 local terms energy: -259.875705 where: bonds (distance) C4'-P energy: -35.458 bonds (distance) P-C4' energy: -45.818 flat angles C4'-P-C4' energy: -51.080 flat angles P-C4'-P energy: -41.237 tors. eta vs tors. theta energy: -86.283 Dist. restrs. and SS energy: 19.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -923.165044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.165044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.112360 (E_RNA) where: Base-Base interactions energy: -693.768 where: short stacking energy: -259.143 Base-Backbone interact. energy: -0.425 local terms energy: -245.918584 where: bonds (distance) C4'-P energy: -40.092 bonds (distance) P-C4' energy: -53.847 flat angles C4'-P-C4' energy: -46.084 flat angles P-C4'-P energy: -35.377 tors. eta vs tors. theta energy: -70.519 Dist. restrs. and SS energy: 16.947 (S_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: 248 Temperature: 1.300000 Total energy: -939.340279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.340279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.900749 (E_RNA) where: Base-Base interactions energy: -677.081 where: short stacking energy: -257.857 Base-Backbone interact. energy: 5.590 local terms energy: -280.409982 where: bonds (distance) C4'-P energy: -56.905 bonds (distance) P-C4' energy: -53.430 flat angles C4'-P-C4' energy: -53.770 flat angles P-C4'-P energy: -40.401 tors. eta vs tors. theta energy: -75.904 Dist. restrs. and SS energy: 12.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -820.750430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.750430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.130676 (E_RNA) where: Base-Base interactions energy: -588.773 where: short stacking energy: -218.337 Base-Backbone interact. energy: -1.626 local terms energy: -246.731455 where: bonds (distance) C4'-P energy: -52.062 bonds (distance) P-C4' energy: -44.544 flat angles C4'-P-C4' energy: -49.536 flat angles P-C4'-P energy: -37.549 tors. eta vs tors. theta energy: -63.040 Dist. restrs. and SS energy: 16.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -1123.862517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.862517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.123918 (E_RNA) where: Base-Base interactions energy: -826.568 where: short stacking energy: -333.876 Base-Backbone interact. energy: 6.184 local terms energy: -322.739267 where: bonds (distance) C4'-P energy: -55.778 bonds (distance) P-C4' energy: -57.126 flat angles C4'-P-C4' energy: -67.368 flat angles P-C4'-P energy: -44.526 tors. eta vs tors. theta energy: -97.941 Dist. restrs. and SS energy: 19.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -1120.198830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.198830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.822146 (E_RNA) where: Base-Base interactions energy: -822.666 where: short stacking energy: -336.051 Base-Backbone interact. energy: -1.436 local terms energy: -317.719572 where: bonds (distance) C4'-P energy: -58.371 bonds (distance) P-C4' energy: -57.143 flat angles C4'-P-C4' energy: -62.309 flat angles P-C4'-P energy: -46.008 tors. eta vs tors. theta energy: -93.889 Dist. restrs. and SS energy: 21.623 (S_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: 249 Temperature: 1.000000 Total energy: -1084.915886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.915886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.199599 (E_RNA) where: Base-Base interactions energy: -806.254 where: short stacking energy: -322.107 Base-Backbone interact. energy: -0.470 local terms energy: -295.475125 where: bonds (distance) C4'-P energy: -52.203 bonds (distance) P-C4' energy: -50.660 flat angles C4'-P-C4' energy: -64.992 flat angles P-C4'-P energy: -36.760 tors. eta vs tors. theta energy: -90.860 Dist. restrs. and SS energy: 17.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -1051.889578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.889578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.966407 (E_RNA) where: Base-Base interactions energy: -758.639 where: short stacking energy: -305.418 Base-Backbone interact. energy: -0.445 local terms energy: -308.882523 where: bonds (distance) C4'-P energy: -51.973 bonds (distance) P-C4' energy: -59.376 flat angles C4'-P-C4' energy: -61.046 flat angles P-C4'-P energy: -44.023 tors. eta vs tors. theta energy: -92.465 Dist. restrs. and SS energy: 16.077 (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: 1 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -1027.551611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.551611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.915495 (E_RNA) where: Base-Base interactions energy: -728.265 where: short stacking energy: -290.671 Base-Backbone interact. energy: -0.835 local terms energy: -315.815607 where: bonds (distance) C4'-P energy: -47.538 bonds (distance) P-C4' energy: -65.264 flat angles C4'-P-C4' energy: -69.338 flat angles P-C4'-P energy: -49.113 tors. eta vs tors. theta energy: -84.562 Dist. restrs. and SS energy: 17.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -998.449851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.449851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.596781 (E_RNA) where: Base-Base interactions energy: -731.625 where: short stacking energy: -280.265 Base-Backbone interact. energy: -0.976 local terms energy: -283.995439 where: bonds (distance) C4'-P energy: -49.100 bonds (distance) P-C4' energy: -53.682 flat angles C4'-P-C4' energy: -63.264 flat angles P-C4'-P energy: -31.449 tors. eta vs tors. theta energy: -86.501 Dist. restrs. and SS energy: 18.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -1009.816149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.816149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.383866 (E_RNA) where: Base-Base interactions energy: -765.220 where: short stacking energy: -302.203 Base-Backbone interact. energy: 8.481 local terms energy: -273.645343 where: bonds (distance) C4'-P energy: -43.101 bonds (distance) P-C4' energy: -40.465 flat angles C4'-P-C4' energy: -61.978 flat angles P-C4'-P energy: -39.231 tors. eta vs tors. theta energy: -88.870 Dist. restrs. and SS energy: 20.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -949.487563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.487563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.135855 (E_RNA) where: Base-Base interactions energy: -698.201 where: short stacking energy: -272.455 Base-Backbone interact. energy: 7.801 local terms energy: -274.735494 where: bonds (distance) C4'-P energy: -43.819 bonds (distance) P-C4' energy: -47.438 flat angles C4'-P-C4' energy: -61.940 flat angles P-C4'-P energy: -42.527 tors. eta vs tors. theta energy: -79.012 Dist. restrs. and SS energy: 15.648 (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: 6 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -879.122903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.122903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.211200 (E_RNA) where: Base-Base interactions energy: -665.628 where: short stacking energy: -255.166 Base-Backbone interact. energy: 0.643 local terms energy: -232.226500 where: bonds (distance) C4'-P energy: -29.636 bonds (distance) P-C4' energy: -51.605 flat angles C4'-P-C4' energy: -39.765 flat angles P-C4'-P energy: -43.958 tors. eta vs tors. theta energy: -67.262 Dist. restrs. and SS energy: 18.088 (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: 5 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -806.756707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.756707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.504431 (E_RNA) where: Base-Base interactions energy: -605.388 where: short stacking energy: -229.160 Base-Backbone interact. energy: -0.142 local terms energy: -213.974524 where: bonds (distance) C4'-P energy: -33.541 bonds (distance) P-C4' energy: -44.464 flat angles C4'-P-C4' energy: -41.740 flat angles P-C4'-P energy: -27.045 tors. eta vs tors. theta energy: -67.184 Dist. restrs. and SS energy: 12.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -1112.049366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.049366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.870725 (E_RNA) where: Base-Base interactions energy: -816.051 where: short stacking energy: -340.588 Base-Backbone interact. energy: -0.910 local terms energy: -315.909716 where: bonds (distance) C4'-P energy: -58.939 bonds (distance) P-C4' energy: -55.266 flat angles C4'-P-C4' energy: -64.675 flat angles P-C4'-P energy: -41.712 tors. eta vs tors. theta energy: -95.318 Dist. restrs. and SS energy: 20.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -1113.178995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.178995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.846374 (E_RNA) where: Base-Base interactions energy: -801.377 where: short stacking energy: -331.077 Base-Backbone interact. energy: -1.399 local terms energy: -330.070482 where: bonds (distance) C4'-P energy: -63.050 bonds (distance) P-C4' energy: -54.256 flat angles C4'-P-C4' energy: -68.486 flat angles P-C4'-P energy: -47.306 tors. eta vs tors. theta energy: -96.973 Dist. restrs. and SS energy: 19.667 (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: 4 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -1090.104697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.104697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.744576 (E_RNA) where: Base-Base interactions energy: -803.932 where: short stacking energy: -323.760 Base-Backbone interact. energy: -0.548 local terms energy: -306.264339 where: bonds (distance) C4'-P energy: -51.498 bonds (distance) P-C4' energy: -62.942 flat angles C4'-P-C4' energy: -60.118 flat angles P-C4'-P energy: -37.995 tors. eta vs tors. theta energy: -93.711 Dist. restrs. and SS energy: 20.640 (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: 9 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -1047.891058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.891058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.097403 (E_RNA) where: Base-Base interactions energy: -751.356 where: short stacking energy: -298.296 Base-Backbone interact. energy: -0.855 local terms energy: -312.886402 where: bonds (distance) C4'-P energy: -56.413 bonds (distance) P-C4' energy: -55.919 flat angles C4'-P-C4' energy: -61.001 flat angles P-C4'-P energy: -44.053 tors. eta vs tors. theta energy: -95.500 Dist. restrs. and SS energy: 17.206 (S_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: 250 Temperature: 1.100000 Total energy: -1009.061614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.061614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.918352 (E_RNA) where: Base-Base interactions energy: -739.304 where: short stacking energy: -284.701 Base-Backbone interact. energy: 8.748 local terms energy: -293.362826 where: bonds (distance) C4'-P energy: -56.641 bonds (distance) P-C4' energy: -54.199 flat angles C4'-P-C4' energy: -60.527 flat angles P-C4'-P energy: -34.377 tors. eta vs tors. theta energy: -87.619 Dist. restrs. and SS energy: 14.857 (S_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: 250 Temperature: 1.150000 Total energy: -1001.781691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.781691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.970961 (E_RNA) where: Base-Base interactions energy: -740.286 where: short stacking energy: -283.831 Base-Backbone interact. energy: 4.151 local terms energy: -283.836027 where: bonds (distance) C4'-P energy: -51.196 bonds (distance) P-C4' energy: -56.211 flat angles C4'-P-C4' energy: -55.869 flat angles P-C4'-P energy: -34.284 tors. eta vs tors. theta energy: -86.275 Dist. restrs. and SS energy: 18.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -992.325118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.325118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.390933 (E_RNA) where: Base-Base interactions energy: -734.918 where: short stacking energy: -287.331 Base-Backbone interact. energy: 9.597 local terms energy: -285.069464 where: bonds (distance) C4'-P energy: -47.514 bonds (distance) P-C4' energy: -57.592 flat angles C4'-P-C4' energy: -60.750 flat angles P-C4'-P energy: -35.522 tors. eta vs tors. theta energy: -83.691 Dist. restrs. and SS energy: 18.066 (S_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: 250 Temperature: 1.250000 Total energy: -971.940588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.940588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.296083 (E_RNA) where: Base-Base interactions energy: -723.663 where: short stacking energy: -282.217 Base-Backbone interact. energy: 6.131 local terms energy: -271.764681 where: bonds (distance) C4'-P energy: -46.045 bonds (distance) P-C4' energy: -56.301 flat angles C4'-P-C4' energy: -56.933 flat angles P-C4'-P energy: -33.183 tors. eta vs tors. theta energy: -79.302 Dist. restrs. and SS energy: 17.355 (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: 6 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -869.239434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.239434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.937111 (E_RNA) where: Base-Base interactions energy: -651.605 where: short stacking energy: -242.023 Base-Backbone interact. energy: 0.495 local terms energy: -232.827634 where: bonds (distance) C4'-P energy: -39.742 bonds (distance) P-C4' energy: -45.523 flat angles C4'-P-C4' energy: -50.463 flat angles P-C4'-P energy: -32.902 tors. eta vs tors. theta energy: -64.197 Dist. restrs. and SS energy: 14.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -823.103210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.103210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.369612 (E_RNA) where: Base-Base interactions energy: -628.332 where: short stacking energy: -227.966 Base-Backbone interact. energy: 3.300 local terms energy: -213.338010 where: bonds (distance) C4'-P energy: -37.102 bonds (distance) P-C4' energy: -40.833 flat angles C4'-P-C4' energy: -43.929 flat angles P-C4'-P energy: -32.423 tors. eta vs tors. theta energy: -59.051 Dist. restrs. and SS energy: 15.266 (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: 10 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -1117.866709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.866709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.177445 (E_RNA) where: Base-Base interactions energy: -824.040 where: short stacking energy: -325.176 Base-Backbone interact. energy: 7.356 local terms energy: -319.492791 where: bonds (distance) C4'-P energy: -59.025 bonds (distance) P-C4' energy: -57.635 flat angles C4'-P-C4' energy: -66.024 flat angles P-C4'-P energy: -42.462 tors. eta vs tors. theta energy: -94.348 Dist. restrs. and SS energy: 18.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -1108.337590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.337590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.298502 (E_RNA) where: Base-Base interactions energy: -823.740 where: short stacking energy: -334.057 Base-Backbone interact. energy: -0.965 local terms energy: -304.593931 where: bonds (distance) C4'-P energy: -52.322 bonds (distance) P-C4' energy: -51.437 flat angles C4'-P-C4' energy: -68.209 flat angles P-C4'-P energy: -41.700 tors. eta vs tors. theta energy: -90.926 Dist. restrs. and SS energy: 20.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -1084.424005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.424005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.205993 (E_RNA) where: Base-Base interactions energy: -789.158 where: short stacking energy: -317.933 Base-Backbone interact. energy: -0.584 local terms energy: -315.463416 where: bonds (distance) C4'-P energy: -62.072 bonds (distance) P-C4' energy: -40.503 flat angles C4'-P-C4' energy: -74.013 flat angles P-C4'-P energy: -48.973 tors. eta vs tors. theta energy: -89.903 Dist. restrs. and SS energy: 20.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -1059.370721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.370721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.800798 (E_RNA) where: Base-Base interactions energy: -764.405 where: short stacking energy: -305.256 Base-Backbone interact. energy: 0.939 local terms energy: -312.334387 where: bonds (distance) C4'-P energy: -55.727 bonds (distance) P-C4' energy: -55.849 flat angles C4'-P-C4' energy: -65.410 flat angles P-C4'-P energy: -44.870 tors. eta vs tors. theta energy: -90.478 Dist. restrs. and SS energy: 16.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -1019.784199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.784199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.218358 (E_RNA) where: Base-Base interactions energy: -759.017 where: short stacking energy: -297.971 Base-Backbone interact. energy: 5.448 local terms energy: -283.649173 where: bonds (distance) C4'-P energy: -46.081 bonds (distance) P-C4' energy: -53.709 flat angles C4'-P-C4' energy: -64.909 flat angles P-C4'-P energy: -35.640 tors. eta vs tors. theta energy: -83.311 Dist. restrs. and SS energy: 17.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -995.355245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.355245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.973272 (E_RNA) where: Base-Base interactions energy: -732.634 where: short stacking energy: -296.626 Base-Backbone interact. energy: 6.116 local terms energy: -284.455140 where: bonds (distance) C4'-P energy: -42.130 bonds (distance) P-C4' energy: -45.483 flat angles C4'-P-C4' energy: -63.052 flat angles P-C4'-P energy: -51.771 tors. eta vs tors. theta energy: -82.019 Dist. restrs. and SS energy: 15.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -1000.743977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.743977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.262173 (E_RNA) where: Base-Base interactions energy: -739.947 where: short stacking energy: -288.876 Base-Backbone interact. energy: -0.037 local terms energy: -278.277999 where: bonds (distance) C4'-P energy: -52.246 bonds (distance) P-C4' energy: -47.481 flat angles C4'-P-C4' energy: -55.660 flat angles P-C4'-P energy: -37.703 tors. eta vs tors. theta energy: -85.187 Dist. restrs. and SS energy: 17.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -968.947901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.947901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.990510 (E_RNA) where: Base-Base interactions energy: -718.710 where: short stacking energy: -271.991 Base-Backbone interact. energy: 4.402 local terms energy: -272.682247 where: bonds (distance) C4'-P energy: -48.711 bonds (distance) P-C4' energy: -48.918 flat angles C4'-P-C4' energy: -57.506 flat angles P-C4'-P energy: -36.192 tors. eta vs tors. theta energy: -81.355 Dist. restrs. and SS energy: 18.043 (S_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: 251 Temperature: 1.300000 Total energy: -899.761343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.761343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.026454 (E_RNA) where: Base-Base interactions energy: -670.057 where: short stacking energy: -253.325 Base-Backbone interact. energy: 0.438 local terms energy: -246.407672 where: bonds (distance) C4'-P energy: -45.425 bonds (distance) P-C4' energy: -41.398 flat angles C4'-P-C4' energy: -54.648 flat angles P-C4'-P energy: -28.409 tors. eta vs tors. theta energy: -76.528 Dist. restrs. and SS energy: 16.265 (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: 5 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -856.900966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.900966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.760114 (E_RNA) where: Base-Base interactions energy: -639.869 where: short stacking energy: -237.887 Base-Backbone interact. energy: 6.664 local terms energy: -239.555322 where: bonds (distance) C4'-P energy: -44.855 bonds (distance) P-C4' energy: -39.539 flat angles C4'-P-C4' energy: -51.258 flat angles P-C4'-P energy: -43.743 tors. eta vs tors. theta energy: -60.160 Dist. restrs. and SS energy: 15.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -1115.672886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.672886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.148294 (E_RNA) where: Base-Base interactions energy: -806.841 where: short stacking energy: -332.639 Base-Backbone interact. energy: 8.143 local terms energy: -336.450682 where: bonds (distance) C4'-P energy: -65.297 bonds (distance) P-C4' energy: -58.868 flat angles C4'-P-C4' energy: -65.626 flat angles P-C4'-P energy: -46.300 tors. eta vs tors. theta energy: -100.360 Dist. restrs. and SS energy: 19.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -1083.356120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.356120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.278569 (E_RNA) where: Base-Base interactions energy: -817.432 where: short stacking energy: -327.877 Base-Backbone interact. energy: 0.662 local terms energy: -290.508170 where: bonds (distance) C4'-P energy: -42.273 bonds (distance) P-C4' energy: -54.772 flat angles C4'-P-C4' energy: -57.744 flat angles P-C4'-P energy: -40.455 tors. eta vs tors. theta energy: -95.264 Dist. restrs. and SS energy: 23.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -1088.874138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.874138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.827992 (E_RNA) where: Base-Base interactions energy: -802.371 where: short stacking energy: -312.372 Base-Backbone interact. energy: -0.322 local terms energy: -304.135018 where: bonds (distance) C4'-P energy: -62.844 bonds (distance) P-C4' energy: -54.997 flat angles C4'-P-C4' energy: -64.775 flat angles P-C4'-P energy: -36.606 tors. eta vs tors. theta energy: -84.914 Dist. restrs. and SS energy: 17.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -1065.350117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.350117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.727067 (E_RNA) where: Base-Base interactions energy: -775.990 where: short stacking energy: -310.470 Base-Backbone interact. energy: 4.995 local terms energy: -311.731626 where: bonds (distance) C4'-P energy: -57.778 bonds (distance) P-C4' energy: -50.474 flat angles C4'-P-C4' energy: -62.285 flat angles P-C4'-P energy: -46.104 tors. eta vs tors. theta energy: -95.090 Dist. restrs. and SS energy: 17.377 (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: 7 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -1057.054944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.054944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.739385 (E_RNA) where: Base-Base interactions energy: -781.317 where: short stacking energy: -310.175 Base-Backbone interact. energy: 5.197 local terms energy: -297.619557 where: bonds (distance) C4'-P energy: -56.419 bonds (distance) P-C4' energy: -51.246 flat angles C4'-P-C4' energy: -52.902 flat angles P-C4'-P energy: -47.587 tors. eta vs tors. theta energy: -89.466 Dist. restrs. and SS energy: 16.684 (S_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: 252 Temperature: 1.150000 Total energy: -1020.003579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.003579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.524804 (E_RNA) where: Base-Base interactions energy: -742.710 where: short stacking energy: -300.871 Base-Backbone interact. energy: -0.408 local terms energy: -290.407043 where: bonds (distance) C4'-P energy: -45.829 bonds (distance) P-C4' energy: -55.676 flat angles C4'-P-C4' energy: -61.766 flat angles P-C4'-P energy: -38.078 tors. eta vs tors. theta energy: -89.058 Dist. restrs. and SS energy: 13.521 (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: 8 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -962.760406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.760406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.844830 (E_RNA) where: Base-Base interactions energy: -716.184 where: short stacking energy: -281.464 Base-Backbone interact. energy: 4.289 local terms energy: -266.949926 where: bonds (distance) C4'-P energy: -51.160 bonds (distance) P-C4' energy: -54.379 flat angles C4'-P-C4' energy: -48.400 flat angles P-C4'-P energy: -36.441 tors. eta vs tors. theta energy: -76.570 Dist. restrs. and SS energy: 16.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -953.278483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.278483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.031733 (E_RNA) where: Base-Base interactions energy: -715.279 where: short stacking energy: -276.225 Base-Backbone interact. energy: 8.326 local terms energy: -269.078332 where: bonds (distance) C4'-P energy: -52.548 bonds (distance) P-C4' energy: -41.298 flat angles C4'-P-C4' energy: -56.856 flat angles P-C4'-P energy: -36.237 tors. eta vs tors. theta energy: -82.139 Dist. restrs. and SS energy: 22.753 (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: 6 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -887.703020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.703020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.465924 (E_RNA) where: Base-Base interactions energy: -665.670 where: short stacking energy: -255.652 Base-Backbone interact. energy: -1.057 local terms energy: -235.738731 where: bonds (distance) C4'-P energy: -47.114 bonds (distance) P-C4' energy: -35.787 flat angles C4'-P-C4' energy: -51.592 flat angles P-C4'-P energy: -36.666 tors. eta vs tors. theta energy: -64.579 Dist. restrs. and SS energy: 14.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -861.512519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.512519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.959383 (E_RNA) where: Base-Base interactions energy: -650.267 where: short stacking energy: -263.297 Base-Backbone interact. energy: 5.583 local terms energy: -233.275532 where: bonds (distance) C4'-P energy: -32.514 bonds (distance) P-C4' energy: -49.680 flat angles C4'-P-C4' energy: -54.345 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -72.199 Dist. restrs. and SS energy: 16.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -1128.303174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.303174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.015913 (E_RNA) where: Base-Base interactions energy: -814.975 where: short stacking energy: -319.759 Base-Backbone interact. energy: 5.564 local terms energy: -337.604866 where: bonds (distance) C4'-P energy: -63.826 bonds (distance) P-C4' energy: -64.629 flat angles C4'-P-C4' energy: -69.228 flat angles P-C4'-P energy: -47.211 tors. eta vs tors. theta energy: -92.711 Dist. restrs. and SS energy: 18.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -1107.868072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.868072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.110976 (E_RNA) where: Base-Base interactions energy: -808.637 where: short stacking energy: -328.442 Base-Backbone interact. energy: 0.328 local terms energy: -319.801471 where: bonds (distance) C4'-P energy: -52.130 bonds (distance) P-C4' energy: -56.318 flat angles C4'-P-C4' energy: -68.381 flat angles P-C4'-P energy: -46.601 tors. eta vs tors. theta energy: -96.372 Dist. restrs. and SS energy: 20.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -1075.679159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.679159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.034589 (E_RNA) where: Base-Base interactions energy: -786.260 where: short stacking energy: -318.773 Base-Backbone interact. energy: -1.534 local terms energy: -309.240978 where: bonds (distance) C4'-P energy: -50.629 bonds (distance) P-C4' energy: -58.720 flat angles C4'-P-C4' energy: -58.652 flat angles P-C4'-P energy: -46.774 tors. eta vs tors. theta energy: -94.466 Dist. restrs. and SS energy: 21.355 (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: 7 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -1082.500868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.500868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.686487 (E_RNA) where: Base-Base interactions energy: -790.788 where: short stacking energy: -320.053 Base-Backbone interact. energy: 5.553 local terms energy: -313.451203 where: bonds (distance) C4'-P energy: -51.312 bonds (distance) P-C4' energy: -57.137 flat angles C4'-P-C4' energy: -68.185 flat angles P-C4'-P energy: -44.957 tors. eta vs tors. theta energy: -91.860 Dist. restrs. and SS energy: 16.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -1053.542027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.542027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.265910 (E_RNA) where: Base-Base interactions energy: -775.084 where: short stacking energy: -311.885 Base-Backbone interact. energy: 7.274 local terms energy: -301.455537 where: bonds (distance) C4'-P energy: -56.071 bonds (distance) P-C4' energy: -58.536 flat angles C4'-P-C4' energy: -62.600 flat angles P-C4'-P energy: -36.868 tors. eta vs tors. theta energy: -87.381 Dist. restrs. and SS energy: 15.724 (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: 1 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -1023.100448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.100448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.918410 (E_RNA) where: Base-Base interactions energy: -759.117 where: short stacking energy: -311.238 Base-Backbone interact. energy: 0.243 local terms energy: -281.044045 where: bonds (distance) C4'-P energy: -43.143 bonds (distance) P-C4' energy: -47.598 flat angles C4'-P-C4' energy: -65.502 flat angles P-C4'-P energy: -35.833 tors. eta vs tors. theta energy: -88.968 Dist. restrs. and SS energy: 16.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -954.037049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.037049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.826139 (E_RNA) where: Base-Base interactions energy: -716.225 where: short stacking energy: -283.296 Base-Backbone interact. energy: 11.629 local terms energy: -266.229517 where: bonds (distance) C4'-P energy: -48.241 bonds (distance) P-C4' energy: -37.472 flat angles C4'-P-C4' energy: -60.639 flat angles P-C4'-P energy: -37.681 tors. eta vs tors. theta energy: -82.196 Dist. restrs. and SS energy: 16.789 (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: 6 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -884.035556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.035556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.297461 (E_RNA) where: Base-Base interactions energy: -642.406 where: short stacking energy: -235.540 Base-Backbone interact. energy: 3.259 local terms energy: -258.150513 where: bonds (distance) C4'-P energy: -48.419 bonds (distance) P-C4' energy: -51.425 flat angles C4'-P-C4' energy: -56.885 flat angles P-C4'-P energy: -34.528 tors. eta vs tors. theta energy: -66.893 Dist. restrs. and SS energy: 13.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -908.908897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.908897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.901230 (E_RNA) where: Base-Base interactions energy: -680.202 where: short stacking energy: -258.061 Base-Backbone interact. energy: 4.413 local terms energy: -252.111804 where: bonds (distance) C4'-P energy: -44.167 bonds (distance) P-C4' energy: -48.828 flat angles C4'-P-C4' energy: -49.544 flat angles P-C4'-P energy: -31.343 tors. eta vs tors. theta energy: -78.230 Dist. restrs. and SS energy: 18.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -870.926527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.926527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.137056 (E_RNA) where: Base-Base interactions energy: -658.363 where: short stacking energy: -247.138 Base-Backbone interact. energy: -0.194 local terms energy: -227.580068 where: bonds (distance) C4'-P energy: -29.960 bonds (distance) P-C4' energy: -36.463 flat angles C4'-P-C4' energy: -49.128 flat angles P-C4'-P energy: -40.225 tors. eta vs tors. theta energy: -71.805 Dist. restrs. and SS energy: 15.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -1115.167723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.167723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.811624 (E_RNA) where: Base-Base interactions energy: -816.172 where: short stacking energy: -328.635 Base-Backbone interact. energy: 5.337 local terms energy: -322.976940 where: bonds (distance) C4'-P energy: -54.947 bonds (distance) P-C4' energy: -48.051 flat angles C4'-P-C4' energy: -73.387 flat angles P-C4'-P energy: -51.070 tors. eta vs tors. theta energy: -95.522 Dist. restrs. and SS energy: 18.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -1090.790847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.790847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.385756 (E_RNA) where: Base-Base interactions energy: -787.360 where: short stacking energy: -325.325 Base-Backbone interact. energy: -0.316 local terms energy: -324.710051 where: bonds (distance) C4'-P energy: -61.012 bonds (distance) P-C4' energy: -54.606 flat angles C4'-P-C4' energy: -67.817 flat angles P-C4'-P energy: -47.420 tors. eta vs tors. theta energy: -93.854 Dist. restrs. and SS energy: 21.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -1086.674460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.674460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.143959 (E_RNA) where: Base-Base interactions energy: -801.752 where: short stacking energy: -320.584 Base-Backbone interact. energy: 7.028 local terms energy: -309.420641 where: bonds (distance) C4'-P energy: -51.787 bonds (distance) P-C4' energy: -57.565 flat angles C4'-P-C4' energy: -65.318 flat angles P-C4'-P energy: -39.134 tors. eta vs tors. theta energy: -95.617 Dist. restrs. and SS energy: 17.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -1057.242745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.242745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.585743 (E_RNA) where: Base-Base interactions energy: -783.370 where: short stacking energy: -315.173 Base-Backbone interact. energy: 0.639 local terms energy: -295.854503 where: bonds (distance) C4'-P energy: -49.857 bonds (distance) P-C4' energy: -64.051 flat angles C4'-P-C4' energy: -62.174 flat angles P-C4'-P energy: -32.338 tors. eta vs tors. theta energy: -87.434 Dist. restrs. and SS energy: 21.343 (S_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: 254 Temperature: 1.100000 Total energy: -1036.502568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.502568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.192281 (E_RNA) where: Base-Base interactions energy: -762.117 where: short stacking energy: -294.487 Base-Backbone interact. energy: 3.870 local terms energy: -294.944992 where: bonds (distance) C4'-P energy: -52.597 bonds (distance) P-C4' energy: -50.679 flat angles C4'-P-C4' energy: -65.735 flat angles P-C4'-P energy: -36.716 tors. eta vs tors. theta energy: -89.218 Dist. restrs. and SS energy: 16.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -1013.988554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.988554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.431061 (E_RNA) where: Base-Base interactions energy: -758.566 where: short stacking energy: -304.047 Base-Backbone interact. energy: 1.239 local terms energy: -271.104046 where: bonds (distance) C4'-P energy: -49.660 bonds (distance) P-C4' energy: -42.905 flat angles C4'-P-C4' energy: -62.265 flat angles P-C4'-P energy: -30.573 tors. eta vs tors. theta energy: -85.700 Dist. restrs. and SS energy: 14.443 (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: 8 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -977.357246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.357246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.225066 (E_RNA) where: Base-Base interactions energy: -739.322 where: short stacking energy: -283.461 Base-Backbone interact. energy: 11.786 local terms energy: -265.688782 where: bonds (distance) C4'-P energy: -44.370 bonds (distance) P-C4' energy: -40.545 flat angles C4'-P-C4' energy: -56.820 flat angles P-C4'-P energy: -38.707 tors. eta vs tors. theta energy: -85.247 Dist. restrs. and SS energy: 15.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -923.881597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.881597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.817650 (E_RNA) where: Base-Base interactions energy: -659.970 where: short stacking energy: -250.188 Base-Backbone interact. energy: -1.275 local terms energy: -279.573024 where: bonds (distance) C4'-P energy: -50.476 bonds (distance) P-C4' energy: -56.856 flat angles C4'-P-C4' energy: -64.135 flat angles P-C4'-P energy: -40.531 tors. eta vs tors. theta energy: -67.574 Dist. restrs. and SS energy: 16.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -904.662311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.662311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.702514 (E_RNA) where: Base-Base interactions energy: -687.361 where: short stacking energy: -254.290 Base-Backbone interact. energy: 4.881 local terms energy: -236.222241 where: bonds (distance) C4'-P energy: -39.496 bonds (distance) P-C4' energy: -46.705 flat angles C4'-P-C4' energy: -50.381 flat angles P-C4'-P energy: -34.422 tors. eta vs tors. theta energy: -65.219 Dist. restrs. and SS energy: 14.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -905.736313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.736313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.380884 (E_RNA) where: Base-Base interactions energy: -669.213 where: short stacking energy: -259.948 Base-Backbone interact. energy: 5.063 local terms energy: -259.231001 where: bonds (distance) C4'-P energy: -42.881 bonds (distance) P-C4' energy: -38.243 flat angles C4'-P-C4' energy: -58.075 flat angles P-C4'-P energy: -41.529 tors. eta vs tors. theta energy: -78.503 Dist. restrs. and SS energy: 17.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -1120.553111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.553111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.937641 (E_RNA) where: Base-Base interactions energy: -818.581 where: short stacking energy: -321.427 Base-Backbone interact. energy: 5.767 local terms energy: -328.124050 where: bonds (distance) C4'-P energy: -66.691 bonds (distance) P-C4' energy: -50.699 flat angles C4'-P-C4' energy: -67.579 flat angles P-C4'-P energy: -47.296 tors. eta vs tors. theta energy: -95.859 Dist. restrs. and SS energy: 20.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -1109.902012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.902012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.431292 (E_RNA) where: Base-Base interactions energy: -808.544 where: short stacking energy: -331.810 Base-Backbone interact. energy: 6.607 local terms energy: -326.494900 where: bonds (distance) C4'-P energy: -54.993 bonds (distance) P-C4' energy: -59.214 flat angles C4'-P-C4' energy: -72.404 flat angles P-C4'-P energy: -42.275 tors. eta vs tors. theta energy: -97.608 Dist. restrs. and SS energy: 18.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -1067.192489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.192489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.456608 (E_RNA) where: Base-Base interactions energy: -775.077 where: short stacking energy: -314.080 Base-Backbone interact. energy: -0.718 local terms energy: -312.661671 where: bonds (distance) C4'-P energy: -60.004 bonds (distance) P-C4' energy: -42.635 flat angles C4'-P-C4' energy: -71.632 flat angles P-C4'-P energy: -50.142 tors. eta vs tors. theta energy: -88.248 Dist. restrs. and SS energy: 21.264 (S_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: 255 Temperature: 1.050000 Total energy: -1053.091278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.091278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.459734 (E_RNA) where: Base-Base interactions energy: -780.838 where: short stacking energy: -320.414 Base-Backbone interact. energy: -1.196 local terms energy: -294.425821 where: bonds (distance) C4'-P energy: -43.775 bonds (distance) P-C4' energy: -54.511 flat angles C4'-P-C4' energy: -69.107 flat angles P-C4'-P energy: -41.175 tors. eta vs tors. theta energy: -85.857 Dist. restrs. and SS energy: 23.368 (S_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: 255 Temperature: 1.100000 Total energy: -1047.554014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.554014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.010174 (E_RNA) where: Base-Base interactions energy: -759.985 where: short stacking energy: -306.500 Base-Backbone interact. energy: -1.140 local terms energy: -301.885645 where: bonds (distance) C4'-P energy: -53.211 bonds (distance) P-C4' energy: -54.556 flat angles C4'-P-C4' energy: -65.859 flat angles P-C4'-P energy: -41.148 tors. eta vs tors. theta energy: -87.112 Dist. restrs. and SS energy: 15.456 (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: 1 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -1020.828185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.828185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.636394 (E_RNA) where: Base-Base interactions energy: -758.340 where: short stacking energy: -293.093 Base-Backbone interact. energy: 0.383 local terms energy: -275.679157 where: bonds (distance) C4'-P energy: -50.234 bonds (distance) P-C4' energy: -43.507 flat angles C4'-P-C4' energy: -68.050 flat angles P-C4'-P energy: -31.825 tors. eta vs tors. theta energy: -82.063 Dist. restrs. and SS energy: 12.808 (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: 8 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -973.800461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.800461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.790622 (E_RNA) where: Base-Base interactions energy: -713.097 where: short stacking energy: -271.531 Base-Backbone interact. energy: 6.214 local terms energy: -283.907834 where: bonds (distance) C4'-P energy: -51.467 bonds (distance) P-C4' energy: -54.282 flat angles C4'-P-C4' energy: -57.820 flat angles P-C4'-P energy: -36.861 tors. eta vs tors. theta energy: -83.479 Dist. restrs. and SS energy: 16.990 (S_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: 255 Temperature: 1.250000 Total energy: -930.964173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.964173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.576605 (E_RNA) where: Base-Base interactions energy: -698.434 where: short stacking energy: -271.595 Base-Backbone interact. energy: -0.618 local terms energy: -248.524895 where: bonds (distance) C4'-P energy: -37.051 bonds (distance) P-C4' energy: -49.399 flat angles C4'-P-C4' energy: -61.164 flat angles P-C4'-P energy: -24.711 tors. eta vs tors. theta energy: -76.200 Dist. restrs. and SS energy: 16.612 (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: 5 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -941.536618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.536618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.081963 (E_RNA) where: Base-Base interactions energy: -684.683 where: short stacking energy: -270.389 Base-Backbone interact. energy: 1.888 local terms energy: -273.286986 where: bonds (distance) C4'-P energy: -50.506 bonds (distance) P-C4' energy: -51.077 flat angles C4'-P-C4' energy: -56.577 flat angles P-C4'-P energy: -33.535 tors. eta vs tors. theta energy: -81.592 Dist. restrs. and SS energy: 14.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -905.914015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.914015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.327547 (E_RNA) where: Base-Base interactions energy: -684.608 where: short stacking energy: -266.276 Base-Backbone interact. energy: 0.020 local terms energy: -243.740073 where: bonds (distance) C4'-P energy: -39.860 bonds (distance) P-C4' energy: -42.379 flat angles C4'-P-C4' energy: -49.406 flat angles P-C4'-P energy: -35.828 tors. eta vs tors. theta energy: -76.267 Dist. restrs. and SS energy: 22.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -1128.465239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.465239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.223091 (E_RNA) where: Base-Base interactions energy: -821.059 where: short stacking energy: -336.715 Base-Backbone interact. energy: 6.213 local terms energy: -329.377823 where: bonds (distance) C4'-P energy: -58.744 bonds (distance) P-C4' energy: -53.584 flat angles C4'-P-C4' energy: -68.535 flat angles P-C4'-P energy: -51.846 tors. eta vs tors. theta energy: -96.669 Dist. restrs. and SS energy: 15.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -1119.064518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.064518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.435958 (E_RNA) where: Base-Base interactions energy: -819.083 where: short stacking energy: -325.506 Base-Backbone interact. energy: 4.908 local terms energy: -323.259984 where: bonds (distance) C4'-P energy: -52.834 bonds (distance) P-C4' energy: -61.112 flat angles C4'-P-C4' energy: -70.288 flat angles P-C4'-P energy: -45.495 tors. eta vs tors. theta energy: -93.531 Dist. restrs. and SS energy: 18.371 (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: 4 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -1065.817859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.817859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.342461 (E_RNA) where: Base-Base interactions energy: -784.379 where: short stacking energy: -321.621 Base-Backbone interact. energy: 1.624 local terms energy: -307.588156 where: bonds (distance) C4'-P energy: -52.833 bonds (distance) P-C4' energy: -51.708 flat angles C4'-P-C4' energy: -64.101 flat angles P-C4'-P energy: -47.545 tors. eta vs tors. theta energy: -91.403 Dist. restrs. and SS energy: 24.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -1053.356043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.356043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.415389 (E_RNA) where: Base-Base interactions energy: -778.224 where: short stacking energy: -317.944 Base-Backbone interact. energy: 3.382 local terms energy: -300.573392 where: bonds (distance) C4'-P energy: -60.419 bonds (distance) P-C4' energy: -51.508 flat angles C4'-P-C4' energy: -65.505 flat angles P-C4'-P energy: -34.715 tors. eta vs tors. theta energy: -88.427 Dist. restrs. and SS energy: 22.059 (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: 256 Temperature: 1.100000 Total energy: -1052.448007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.448007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.180430 (E_RNA) where: Base-Base interactions energy: -780.698 where: short stacking energy: -312.694 Base-Backbone interact. energy: 6.319 local terms energy: -292.800809 where: bonds (distance) C4'-P energy: -49.988 bonds (distance) P-C4' energy: -49.513 flat angles C4'-P-C4' energy: -64.696 flat angles P-C4'-P energy: -43.166 tors. eta vs tors. theta energy: -85.439 Dist. restrs. and SS energy: 14.732 (S_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: 256 Temperature: 1.150000 Total energy: -1010.354737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.354737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.362977 (E_RNA) where: Base-Base interactions energy: -749.604 where: short stacking energy: -293.213 Base-Backbone interact. energy: 5.775 local terms energy: -282.534166 where: bonds (distance) C4'-P energy: -48.927 bonds (distance) P-C4' energy: -46.378 flat angles C4'-P-C4' energy: -61.793 flat angles P-C4'-P energy: -41.001 tors. eta vs tors. theta energy: -84.435 Dist. restrs. and SS energy: 16.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -989.468067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.468067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.871738 (E_RNA) where: Base-Base interactions energy: -723.176 where: short stacking energy: -295.096 Base-Backbone interact. energy: 4.724 local terms energy: -285.419581 where: bonds (distance) C4'-P energy: -45.081 bonds (distance) P-C4' energy: -57.310 flat angles C4'-P-C4' energy: -61.340 flat angles P-C4'-P energy: -40.223 tors. eta vs tors. theta energy: -81.466 Dist. restrs. and SS energy: 14.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -930.834106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.834106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.632356 (E_RNA) where: Base-Base interactions energy: -694.234 where: short stacking energy: -269.066 Base-Backbone interact. energy: 0.619 local terms energy: -252.017913 where: bonds (distance) C4'-P energy: -44.688 bonds (distance) P-C4' energy: -42.711 flat angles C4'-P-C4' energy: -54.904 flat angles P-C4'-P energy: -35.776 tors. eta vs tors. theta energy: -73.939 Dist. restrs. and SS energy: 14.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -943.024604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.024604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.265124 (E_RNA) where: Base-Base interactions energy: -695.281 where: short stacking energy: -268.440 Base-Backbone interact. energy: -1.797 local terms energy: -260.186897 where: bonds (distance) C4'-P energy: -50.603 bonds (distance) P-C4' energy: -38.424 flat angles C4'-P-C4' energy: -60.187 flat angles P-C4'-P energy: -32.809 tors. eta vs tors. theta energy: -78.163 Dist. restrs. and SS energy: 14.241 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -913.605026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.605026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.107233 (E_RNA) where: Base-Base interactions energy: -671.268 where: short stacking energy: -257.787 Base-Backbone interact. energy: -0.638 local terms energy: -260.200359 where: bonds (distance) C4'-P energy: -38.110 bonds (distance) P-C4' energy: -52.940 flat angles C4'-P-C4' energy: -54.921 flat angles P-C4'-P energy: -40.709 tors. eta vs tors. theta energy: -73.520 Dist. restrs. and SS energy: 18.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -1124.044488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.044488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.030788 (E_RNA) where: Base-Base interactions energy: -823.737 where: short stacking energy: -344.106 Base-Backbone interact. energy: 6.654 local terms energy: -321.948320 where: bonds (distance) C4'-P energy: -52.404 bonds (distance) P-C4' energy: -61.013 flat angles C4'-P-C4' energy: -62.470 flat angles P-C4'-P energy: -50.664 tors. eta vs tors. theta energy: -95.397 Dist. restrs. and SS energy: 14.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -1097.292315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.292315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.159659 (E_RNA) where: Base-Base interactions energy: -804.568 where: short stacking energy: -321.658 Base-Backbone interact. energy: 5.543 local terms energy: -317.135272 where: bonds (distance) C4'-P energy: -54.746 bonds (distance) P-C4' energy: -54.218 flat angles C4'-P-C4' energy: -65.946 flat angles P-C4'-P energy: -47.500 tors. eta vs tors. theta energy: -94.725 Dist. restrs. and SS energy: 18.867 (S_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: 257 Temperature: 1.000000 Total energy: -1079.872247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.872247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.369430 (E_RNA) where: Base-Base interactions energy: -796.856 where: short stacking energy: -330.593 Base-Backbone interact. energy: -0.480 local terms energy: -307.033571 where: bonds (distance) C4'-P energy: -45.572 bonds (distance) P-C4' energy: -55.784 flat angles C4'-P-C4' energy: -66.975 flat angles P-C4'-P energy: -49.309 tors. eta vs tors. theta energy: -89.393 Dist. restrs. and SS energy: 24.497 (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: 9 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -1078.558575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.558575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.532439 (E_RNA) where: Base-Base interactions energy: -798.511 where: short stacking energy: -324.861 Base-Backbone interact. energy: -1.531 local terms energy: -296.490634 where: bonds (distance) C4'-P energy: -45.725 bonds (distance) P-C4' energy: -58.020 flat angles C4'-P-C4' energy: -62.210 flat angles P-C4'-P energy: -35.513 tors. eta vs tors. theta energy: -95.022 Dist. restrs. and SS energy: 17.974 (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: 2 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -1042.398002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.398002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.316547 (E_RNA) where: Base-Base interactions energy: -769.511 where: short stacking energy: -311.123 Base-Backbone interact. energy: -2.350 local terms energy: -294.455238 where: bonds (distance) C4'-P energy: -54.624 bonds (distance) P-C4' energy: -49.782 flat angles C4'-P-C4' energy: -60.024 flat angles P-C4'-P energy: -44.321 tors. eta vs tors. theta energy: -85.704 Dist. restrs. and SS energy: 23.919 (S_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: 257 Temperature: 1.150000 Total energy: -1006.953760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.953760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.114068 (E_RNA) where: Base-Base interactions energy: -746.808 where: short stacking energy: -305.095 Base-Backbone interact. energy: -1.604 local terms energy: -275.701224 where: bonds (distance) C4'-P energy: -45.526 bonds (distance) P-C4' energy: -43.151 flat angles C4'-P-C4' energy: -65.156 flat angles P-C4'-P energy: -37.377 tors. eta vs tors. theta energy: -84.491 Dist. restrs. and SS energy: 17.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -1008.801925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.801925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.616533 (E_RNA) where: Base-Base interactions energy: -748.803 where: short stacking energy: -292.030 Base-Backbone interact. energy: -1.571 local terms energy: -274.242363 where: bonds (distance) C4'-P energy: -46.504 bonds (distance) P-C4' energy: -53.400 flat angles C4'-P-C4' energy: -59.782 flat angles P-C4'-P energy: -35.901 tors. eta vs tors. theta energy: -78.655 Dist. restrs. and SS energy: 15.815 (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: 5 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -962.495781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.495781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.780737 (E_RNA) where: Base-Base interactions energy: -706.642 where: short stacking energy: -278.513 Base-Backbone interact. energy: 1.726 local terms energy: -273.865224 where: bonds (distance) C4'-P energy: -50.434 bonds (distance) P-C4' energy: -46.222 flat angles C4'-P-C4' energy: -63.495 flat angles P-C4'-P energy: -39.051 tors. eta vs tors. theta energy: -74.664 Dist. restrs. and SS energy: 16.285 (S_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: 257 Temperature: 1.300000 Total energy: -936.105649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.105649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.879568 (E_RNA) where: Base-Base interactions energy: -667.048 where: short stacking energy: -261.472 Base-Backbone interact. energy: 0.335 local terms energy: -286.167107 where: bonds (distance) C4'-P energy: -51.524 bonds (distance) P-C4' energy: -52.976 flat angles C4'-P-C4' energy: -57.374 flat angles P-C4'-P energy: -41.580 tors. eta vs tors. theta energy: -82.713 Dist. restrs. and SS energy: 16.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -911.587230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.587230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.558951 (E_RNA) where: Base-Base interactions energy: -658.249 where: short stacking energy: -264.569 Base-Backbone interact. energy: 5.792 local terms energy: -278.102074 where: bonds (distance) C4'-P energy: -50.937 bonds (distance) P-C4' energy: -49.856 flat angles C4'-P-C4' energy: -54.230 flat angles P-C4'-P energy: -43.163 tors. eta vs tors. theta energy: -79.916 Dist. restrs. and SS energy: 18.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -1117.845451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.845451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.587912 (E_RNA) where: Base-Base interactions energy: -807.454 where: short stacking energy: -323.078 Base-Backbone interact. energy: 5.147 local terms energy: -332.280728 where: bonds (distance) C4'-P energy: -64.518 bonds (distance) P-C4' energy: -63.079 flat angles C4'-P-C4' energy: -66.955 flat angles P-C4'-P energy: -46.248 tors. eta vs tors. theta energy: -91.481 Dist. restrs. and SS energy: 16.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -1111.153395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.153395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.185515 (E_RNA) where: Base-Base interactions energy: -797.039 where: short stacking energy: -332.230 Base-Backbone interact. energy: 1.972 local terms energy: -339.118351 where: bonds (distance) C4'-P energy: -58.016 bonds (distance) P-C4' energy: -61.388 flat angles C4'-P-C4' energy: -68.235 flat angles P-C4'-P energy: -51.709 tors. eta vs tors. theta energy: -99.770 Dist. restrs. and SS energy: 23.032 (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: 4 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -1058.477005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.477005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.655499 (E_RNA) where: Base-Base interactions energy: -774.491 where: short stacking energy: -319.195 Base-Backbone interact. energy: -0.874 local terms energy: -306.289631 where: bonds (distance) C4'-P energy: -53.186 bonds (distance) P-C4' energy: -55.602 flat angles C4'-P-C4' energy: -67.485 flat angles P-C4'-P energy: -50.380 tors. eta vs tors. theta energy: -79.636 Dist. restrs. and SS energy: 23.178 (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: 9 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -1070.441290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.441290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.108433 (E_RNA) where: Base-Base interactions energy: -771.780 where: short stacking energy: -317.026 Base-Backbone interact. energy: -1.081 local terms energy: -315.246835 where: bonds (distance) C4'-P energy: -50.356 bonds (distance) P-C4' energy: -56.074 flat angles C4'-P-C4' energy: -62.405 flat angles P-C4'-P energy: -46.506 tors. eta vs tors. theta energy: -99.905 Dist. restrs. and SS energy: 17.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -1025.208936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.208936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.237884 (E_RNA) where: Base-Base interactions energy: -748.249 where: short stacking energy: -290.963 Base-Backbone interact. energy: -1.426 local terms energy: -292.562355 where: bonds (distance) C4'-P energy: -50.034 bonds (distance) P-C4' energy: -52.921 flat angles C4'-P-C4' energy: -63.951 flat angles P-C4'-P energy: -41.672 tors. eta vs tors. theta energy: -83.985 Dist. restrs. and SS energy: 17.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -994.859156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.859156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.062248 (E_RNA) where: Base-Base interactions energy: -739.119 where: short stacking energy: -300.690 Base-Backbone interact. energy: 2.433 local terms energy: -269.375767 where: bonds (distance) C4'-P energy: -37.917 bonds (distance) P-C4' energy: -48.061 flat angles C4'-P-C4' energy: -56.230 flat angles P-C4'-P energy: -41.915 tors. eta vs tors. theta energy: -85.253 Dist. restrs. and SS energy: 11.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -989.911673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.911673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.916663 (E_RNA) where: Base-Base interactions energy: -743.343 where: short stacking energy: -302.380 Base-Backbone interact. energy: 8.826 local terms energy: -273.399980 where: bonds (distance) C4'-P energy: -45.333 bonds (distance) P-C4' energy: -46.671 flat angles C4'-P-C4' energy: -61.596 flat angles P-C4'-P energy: -30.075 tors. eta vs tors. theta energy: -89.725 Dist. restrs. and SS energy: 18.005 (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: 5 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -953.366177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.366177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.212761 (E_RNA) where: Base-Base interactions energy: -721.965 where: short stacking energy: -267.685 Base-Backbone interact. energy: 5.448 local terms energy: -250.696317 where: bonds (distance) C4'-P energy: -43.064 bonds (distance) P-C4' energy: -41.568 flat angles C4'-P-C4' energy: -53.005 flat angles P-C4'-P energy: -36.143 tors. eta vs tors. theta energy: -76.916 Dist. restrs. and SS energy: 13.847 (S_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: 258 Temperature: 1.300000 Total energy: -943.494496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.494496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.768503 (E_RNA) where: Base-Base interactions energy: -695.254 where: short stacking energy: -271.404 Base-Backbone interact. energy: 4.335 local terms energy: -271.848905 where: bonds (distance) C4'-P energy: -49.997 bonds (distance) P-C4' energy: -37.591 flat angles C4'-P-C4' energy: -62.970 flat angles P-C4'-P energy: -43.461 tors. eta vs tors. theta energy: -77.831 Dist. restrs. and SS energy: 19.274 (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: 6 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -854.278361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.278361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.898376 (E_RNA) where: Base-Base interactions energy: -638.127 where: short stacking energy: -239.218 Base-Backbone interact. energy: 0.493 local terms energy: -232.264401 where: bonds (distance) C4'-P energy: -44.161 bonds (distance) P-C4' energy: -35.976 flat angles C4'-P-C4' energy: -53.251 flat angles P-C4'-P energy: -29.547 tors. eta vs tors. theta energy: -69.329 Dist. restrs. and SS energy: 15.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -1106.562631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.562631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.751239 (E_RNA) where: Base-Base interactions energy: -820.360 where: short stacking energy: -334.357 Base-Backbone interact. energy: 6.065 local terms energy: -308.456569 where: bonds (distance) C4'-P energy: -51.504 bonds (distance) P-C4' energy: -50.256 flat angles C4'-P-C4' energy: -70.748 flat angles P-C4'-P energy: -44.395 tors. eta vs tors. theta energy: -91.553 Dist. restrs. and SS energy: 16.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -1099.488191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.488191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.423949 (E_RNA) where: Base-Base interactions energy: -805.047 where: short stacking energy: -323.338 Base-Backbone interact. energy: -0.748 local terms energy: -317.629140 where: bonds (distance) C4'-P energy: -53.919 bonds (distance) P-C4' energy: -57.959 flat angles C4'-P-C4' energy: -69.419 flat angles P-C4'-P energy: -48.160 tors. eta vs tors. theta energy: -88.173 Dist. restrs. and SS energy: 23.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -1093.013589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.013589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.276652 (E_RNA) where: Base-Base interactions energy: -790.696 where: short stacking energy: -306.069 Base-Backbone interact. energy: 0.895 local terms energy: -324.475267 where: bonds (distance) C4'-P energy: -61.096 bonds (distance) P-C4' energy: -54.893 flat angles C4'-P-C4' energy: -66.226 flat angles P-C4'-P energy: -44.792 tors. eta vs tors. theta energy: -97.468 Dist. restrs. and SS energy: 21.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -1069.251661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.251661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.855167 (E_RNA) where: Base-Base interactions energy: -787.320 where: short stacking energy: -311.499 Base-Backbone interact. energy: -2.357 local terms energy: -294.178274 where: bonds (distance) C4'-P energy: -48.128 bonds (distance) P-C4' energy: -51.929 flat angles C4'-P-C4' energy: -63.363 flat angles P-C4'-P energy: -40.957 tors. eta vs tors. theta energy: -89.801 Dist. restrs. and SS energy: 14.604 (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: 2 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -1022.046580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.046580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.088253 (E_RNA) where: Base-Base interactions energy: -759.703 where: short stacking energy: -297.808 Base-Backbone interact. energy: 3.991 local terms energy: -285.376096 where: bonds (distance) C4'-P energy: -51.178 bonds (distance) P-C4' energy: -48.907 flat angles C4'-P-C4' energy: -62.180 flat angles P-C4'-P energy: -38.740 tors. eta vs tors. theta energy: -84.371 Dist. restrs. and SS energy: 19.042 (S_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: 259 Temperature: 1.150000 Total energy: -1015.958613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.958613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.324242 (E_RNA) where: Base-Base interactions energy: -753.860 where: short stacking energy: -304.277 Base-Backbone interact. energy: 4.969 local terms energy: -284.433424 where: bonds (distance) C4'-P energy: -53.465 bonds (distance) P-C4' energy: -53.479 flat angles C4'-P-C4' energy: -61.036 flat angles P-C4'-P energy: -29.397 tors. eta vs tors. theta energy: -87.057 Dist. restrs. and SS energy: 17.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -984.637060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.637060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.613464 (E_RNA) where: Base-Base interactions energy: -725.796 where: short stacking energy: -283.112 Base-Backbone interact. energy: 2.676 local terms energy: -275.493193 where: bonds (distance) C4'-P energy: -46.640 bonds (distance) P-C4' energy: -43.367 flat angles C4'-P-C4' energy: -62.191 flat angles P-C4'-P energy: -39.397 tors. eta vs tors. theta energy: -83.898 Dist. restrs. and SS energy: 13.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -930.860463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.860463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.253496 (E_RNA) where: Base-Base interactions energy: -700.061 where: short stacking energy: -258.891 Base-Backbone interact. energy: -0.861 local terms energy: -243.331687 where: bonds (distance) C4'-P energy: -38.650 bonds (distance) P-C4' energy: -48.174 flat angles C4'-P-C4' energy: -49.602 flat angles P-C4'-P energy: -33.802 tors. eta vs tors. theta energy: -73.104 Dist. restrs. and SS energy: 13.393 (S_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: 259 Temperature: 1.300000 Total energy: -939.923881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.923881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.514467 (E_RNA) where: Base-Base interactions energy: -696.263 where: short stacking energy: -257.385 Base-Backbone interact. energy: -0.266 local terms energy: -263.985577 where: bonds (distance) C4'-P energy: -33.889 bonds (distance) P-C4' energy: -60.618 flat angles C4'-P-C4' energy: -60.509 flat angles P-C4'-P energy: -35.546 tors. eta vs tors. theta energy: -73.424 Dist. restrs. and SS energy: 20.591 (S_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: 259 Temperature: 1.350000 Total energy: -881.970852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.970852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.783099 (E_RNA) where: Base-Base interactions energy: -654.922 where: short stacking energy: -256.144 Base-Backbone interact. energy: -0.622 local terms energy: -241.239170 where: bonds (distance) C4'-P energy: -39.392 bonds (distance) P-C4' energy: -47.328 flat angles C4'-P-C4' energy: -49.816 flat angles P-C4'-P energy: -37.492 tors. eta vs tors. theta energy: -67.210 Dist. restrs. and SS energy: 14.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -1105.572928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.572928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.838200 (E_RNA) where: Base-Base interactions energy: -805.529 where: short stacking energy: -334.574 Base-Backbone interact. energy: -0.470 local terms energy: -321.839510 where: bonds (distance) C4'-P energy: -62.370 bonds (distance) P-C4' energy: -59.204 flat angles C4'-P-C4' energy: -58.751 flat angles P-C4'-P energy: -48.219 tors. eta vs tors. theta energy: -93.296 Dist. restrs. and SS energy: 22.265 (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: 7 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -1106.154401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.154401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.360161 (E_RNA) where: Base-Base interactions energy: -810.120 where: short stacking energy: -326.040 Base-Backbone interact. energy: 5.580 local terms energy: -315.819672 where: bonds (distance) C4'-P energy: -50.508 bonds (distance) P-C4' energy: -56.560 flat angles C4'-P-C4' energy: -70.471 flat angles P-C4'-P energy: -47.118 tors. eta vs tors. theta energy: -91.162 Dist. restrs. and SS energy: 14.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -1085.903431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.903431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.269964 (E_RNA) where: Base-Base interactions energy: -819.619 where: short stacking energy: -313.132 Base-Backbone interact. energy: 6.742 local terms energy: -294.393331 where: bonds (distance) C4'-P energy: -59.136 bonds (distance) P-C4' energy: -49.210 flat angles C4'-P-C4' energy: -58.906 flat angles P-C4'-P energy: -37.077 tors. eta vs tors. theta energy: -90.065 Dist. restrs. and SS energy: 21.367 (S_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: 260 Temperature: 1.050000 Total energy: -1050.793144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.793144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.089930 (E_RNA) where: Base-Base interactions energy: -764.272 where: short stacking energy: -322.276 Base-Backbone interact. energy: 5.357 local terms energy: -304.174697 where: bonds (distance) C4'-P energy: -39.639 bonds (distance) P-C4' energy: -61.582 flat angles C4'-P-C4' energy: -63.959 flat angles P-C4'-P energy: -48.051 tors. eta vs tors. theta energy: -90.944 Dist. restrs. and SS energy: 12.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -1029.423043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.423043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.669838 (E_RNA) where: Base-Base interactions energy: -764.716 where: short stacking energy: -301.021 Base-Backbone interact. energy: 0.850 local terms energy: -286.804176 where: bonds (distance) C4'-P energy: -49.754 bonds (distance) P-C4' energy: -45.089 flat angles C4'-P-C4' energy: -58.792 flat angles P-C4'-P energy: -39.876 tors. eta vs tors. theta energy: -93.294 Dist. restrs. and SS energy: 21.247 (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: 8 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -1011.457625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.457625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.556389 (E_RNA) where: Base-Base interactions energy: -738.857 where: short stacking energy: -300.672 Base-Backbone interact. energy: 6.753 local terms energy: -291.452309 where: bonds (distance) C4'-P energy: -51.086 bonds (distance) P-C4' energy: -43.520 flat angles C4'-P-C4' energy: -59.062 flat angles P-C4'-P energy: -48.975 tors. eta vs tors. theta energy: -88.809 Dist. restrs. and SS energy: 12.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -1002.563854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.563854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.068915 (E_RNA) where: Base-Base interactions energy: -734.093 where: short stacking energy: -300.258 Base-Backbone interact. energy: 0.525 local terms energy: -283.500508 where: bonds (distance) C4'-P energy: -55.351 bonds (distance) P-C4' energy: -51.634 flat angles C4'-P-C4' energy: -56.743 flat angles P-C4'-P energy: -34.080 tors. eta vs tors. theta energy: -85.693 Dist. restrs. and SS energy: 14.505 (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: 5 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -960.293353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.293353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.916298 (E_RNA) where: Base-Base interactions energy: -708.998 where: short stacking energy: -274.637 Base-Backbone interact. energy: 3.539 local terms energy: -269.457363 where: bonds (distance) C4'-P energy: -50.186 bonds (distance) P-C4' energy: -44.808 flat angles C4'-P-C4' energy: -60.897 flat angles P-C4'-P energy: -33.446 tors. eta vs tors. theta energy: -80.120 Dist. restrs. and SS energy: 14.623 (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: 3 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -943.047334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.047334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.242122 (E_RNA) where: Base-Base interactions energy: -701.811 where: short stacking energy: -260.129 Base-Backbone interact. energy: -0.183 local terms energy: -258.248146 where: bonds (distance) C4'-P energy: -38.764 bonds (distance) P-C4' energy: -48.175 flat angles C4'-P-C4' energy: -54.685 flat angles P-C4'-P energy: -43.451 tors. eta vs tors. theta energy: -73.173 Dist. restrs. and SS energy: 17.195 (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: 6 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -880.971018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.971018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.830968 (E_RNA) where: Base-Base interactions energy: -653.982 where: short stacking energy: -247.730 Base-Backbone interact. energy: 0.485 local terms energy: -241.334611 where: bonds (distance) C4'-P energy: -44.430 bonds (distance) P-C4' energy: -48.416 flat angles C4'-P-C4' energy: -53.647 flat angles P-C4'-P energy: -38.514 tors. eta vs tors. theta energy: -56.327 Dist. restrs. and SS energy: 13.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -1097.057771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.057771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.577925 (E_RNA) where: Base-Base interactions energy: -817.990 where: short stacking energy: -334.901 Base-Backbone interact. energy: 1.023 local terms energy: -304.610844 where: bonds (distance) C4'-P energy: -56.263 bonds (distance) P-C4' energy: -43.577 flat angles C4'-P-C4' energy: -67.587 flat angles P-C4'-P energy: -42.502 tors. eta vs tors. theta energy: -94.681 Dist. restrs. and SS energy: 24.520 (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: 10 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -1100.544680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.544680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.645526 (E_RNA) where: Base-Base interactions energy: -812.893 where: short stacking energy: -327.338 Base-Backbone interact. energy: 2.377 local terms energy: -313.129500 where: bonds (distance) C4'-P energy: -58.312 bonds (distance) P-C4' energy: -45.698 flat angles C4'-P-C4' energy: -66.370 flat angles P-C4'-P energy: -47.733 tors. eta vs tors. theta energy: -95.016 Dist. restrs. and SS energy: 23.101 (S_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: 261 Temperature: 1.000000 Total energy: -1085.145869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.145869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.434882 (E_RNA) where: Base-Base interactions energy: -790.230 where: short stacking energy: -330.361 Base-Backbone interact. energy: 6.859 local terms energy: -318.064305 where: bonds (distance) C4'-P energy: -50.649 bonds (distance) P-C4' energy: -62.743 flat angles C4'-P-C4' energy: -60.169 flat angles P-C4'-P energy: -50.600 tors. eta vs tors. theta energy: -93.904 Dist. restrs. and SS energy: 16.289 (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: 2 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -1062.155547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.155547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.137512 (E_RNA) where: Base-Base interactions energy: -776.140 where: short stacking energy: -310.107 Base-Backbone interact. energy: 5.299 local terms energy: -311.296660 where: bonds (distance) C4'-P energy: -49.242 bonds (distance) P-C4' energy: -62.859 flat angles C4'-P-C4' energy: -63.473 flat angles P-C4'-P energy: -46.691 tors. eta vs tors. theta energy: -89.032 Dist. restrs. and SS energy: 19.982 (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: 9 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -1048.614966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.614966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.555100 (E_RNA) where: Base-Base interactions energy: -766.239 where: short stacking energy: -307.835 Base-Backbone interact. energy: 6.498 local terms energy: -306.814215 where: bonds (distance) C4'-P energy: -50.113 bonds (distance) P-C4' energy: -53.598 flat angles C4'-P-C4' energy: -67.673 flat angles P-C4'-P energy: -38.960 tors. eta vs tors. theta energy: -96.470 Dist. restrs. and SS energy: 17.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -1013.337078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.337078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.947050 (E_RNA) where: Base-Base interactions energy: -733.908 where: short stacking energy: -296.810 Base-Backbone interact. energy: 5.755 local terms energy: -301.794200 where: bonds (distance) C4'-P energy: -61.295 bonds (distance) P-C4' energy: -60.268 flat angles C4'-P-C4' energy: -55.686 flat angles P-C4'-P energy: -37.394 tors. eta vs tors. theta energy: -87.152 Dist. restrs. and SS energy: 16.610 (S_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: 261 Temperature: 1.200000 Total energy: -1007.815585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.815585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.171253 (E_RNA) where: Base-Base interactions energy: -752.056 where: short stacking energy: -293.012 Base-Backbone interact. energy: -0.583 local terms energy: -270.532566 where: bonds (distance) C4'-P energy: -49.211 bonds (distance) P-C4' energy: -47.010 flat angles C4'-P-C4' energy: -61.016 flat angles P-C4'-P energy: -31.013 tors. eta vs tors. theta energy: -82.282 Dist. restrs. and SS energy: 15.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -952.184111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.184111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.642826 (E_RNA) where: Base-Base interactions energy: -701.880 where: short stacking energy: -281.802 Base-Backbone interact. energy: -0.014 local terms energy: -268.749241 where: bonds (distance) C4'-P energy: -44.289 bonds (distance) P-C4' energy: -59.720 flat angles C4'-P-C4' energy: -53.244 flat angles P-C4'-P energy: -38.799 tors. eta vs tors. theta energy: -72.697 Dist. restrs. and SS energy: 18.459 (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: 261 Temperature: 1.300000 Total energy: -909.140201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.140201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.651868 (E_RNA) where: Base-Base interactions energy: -699.602 where: short stacking energy: -278.927 Base-Backbone interact. energy: 3.849 local terms energy: -234.898288 where: bonds (distance) C4'-P energy: -41.314 bonds (distance) P-C4' energy: -41.953 flat angles C4'-P-C4' energy: -35.488 flat angles P-C4'-P energy: -33.098 tors. eta vs tors. theta energy: -83.045 Dist. restrs. and SS energy: 21.512 (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: 261 Temperature: 1.350000 Total energy: -872.386748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.386748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.439561 (E_RNA) where: Base-Base interactions energy: -653.308 where: short stacking energy: -249.132 Base-Backbone interact. energy: 2.913 local terms energy: -235.045114 where: bonds (distance) C4'-P energy: -46.865 bonds (distance) P-C4' energy: -42.183 flat angles C4'-P-C4' energy: -52.516 flat angles P-C4'-P energy: -29.466 tors. eta vs tors. theta energy: -64.015 Dist. restrs. and SS energy: 13.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -1104.345132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.345132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.946083 (E_RNA) where: Base-Base interactions energy: -811.234 where: short stacking energy: -338.635 Base-Backbone interact. energy: 2.573 local terms energy: -321.284394 where: bonds (distance) C4'-P energy: -56.358 bonds (distance) P-C4' energy: -58.279 flat angles C4'-P-C4' energy: -70.102 flat angles P-C4'-P energy: -45.019 tors. eta vs tors. theta energy: -91.526 Dist. restrs. and SS energy: 25.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -1105.553494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.553494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.895469 (E_RNA) where: Base-Base interactions energy: -792.542 where: short stacking energy: -319.400 Base-Backbone interact. energy: 0.964 local terms energy: -335.317345 where: bonds (distance) C4'-P energy: -60.298 bonds (distance) P-C4' energy: -59.274 flat angles C4'-P-C4' energy: -72.632 flat angles P-C4'-P energy: -46.677 tors. eta vs tors. theta energy: -96.437 Dist. restrs. and SS energy: 21.342 (S_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: 262 Temperature: 1.000000 Total energy: -1089.439045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.439045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.716562 (E_RNA) where: Base-Base interactions energy: -802.838 where: short stacking energy: -312.161 Base-Backbone interact. energy: 6.964 local terms energy: -307.842587 where: bonds (distance) C4'-P energy: -54.954 bonds (distance) P-C4' energy: -56.988 flat angles C4'-P-C4' energy: -67.525 flat angles P-C4'-P energy: -37.125 tors. eta vs tors. theta energy: -91.251 Dist. restrs. and SS energy: 14.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -1054.437856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.437856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.199505 (E_RNA) where: Base-Base interactions energy: -773.386 where: short stacking energy: -312.529 Base-Backbone interact. energy: 5.335 local terms energy: -306.148974 where: bonds (distance) C4'-P energy: -50.604 bonds (distance) P-C4' energy: -57.542 flat angles C4'-P-C4' energy: -63.428 flat angles P-C4'-P energy: -42.275 tors. eta vs tors. theta energy: -92.300 Dist. restrs. and SS energy: 19.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -1035.381547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.381547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.406116 (E_RNA) where: Base-Base interactions energy: -763.373 where: short stacking energy: -315.878 Base-Backbone interact. energy: -0.254 local terms energy: -288.778603 where: bonds (distance) C4'-P energy: -54.097 bonds (distance) P-C4' energy: -42.314 flat angles C4'-P-C4' energy: -59.739 flat angles P-C4'-P energy: -42.186 tors. eta vs tors. theta energy: -90.443 Dist. restrs. and SS energy: 17.025 (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: 262 Temperature: 1.150000 Total energy: -1019.768876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.768876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.985734 (E_RNA) where: Base-Base interactions energy: -756.115 where: short stacking energy: -301.936 Base-Backbone interact. energy: 1.580 local terms energy: -283.450888 where: bonds (distance) C4'-P energy: -39.157 bonds (distance) P-C4' energy: -60.056 flat angles C4'-P-C4' energy: -57.620 flat angles P-C4'-P energy: -35.326 tors. eta vs tors. theta energy: -91.291 Dist. restrs. and SS energy: 18.217 (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: 5 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -993.780522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.780522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.320001 (E_RNA) where: Base-Base interactions energy: -729.411 where: short stacking energy: -291.961 Base-Backbone interact. energy: -1.093 local terms energy: -278.816300 where: bonds (distance) C4'-P energy: -47.576 bonds (distance) P-C4' energy: -45.862 flat angles C4'-P-C4' energy: -58.633 flat angles P-C4'-P energy: -40.858 tors. eta vs tors. theta energy: -85.887 Dist. restrs. and SS energy: 15.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -977.400605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.400605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.143861 (E_RNA) where: Base-Base interactions energy: -733.740 where: short stacking energy: -287.446 Base-Backbone interact. energy: 0.039 local terms energy: -260.442233 where: bonds (distance) C4'-P energy: -40.553 bonds (distance) P-C4' energy: -44.531 flat angles C4'-P-C4' energy: -58.810 flat angles P-C4'-P energy: -40.519 tors. eta vs tors. theta energy: -76.029 Dist. restrs. and SS energy: 16.743 (S_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: 262 Temperature: 1.300000 Total energy: -901.169772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.169772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.822103 (E_RNA) where: Base-Base interactions energy: -661.598 where: short stacking energy: -264.649 Base-Backbone interact. energy: 2.115 local terms energy: -258.339672 where: bonds (distance) C4'-P energy: -43.457 bonds (distance) P-C4' energy: -48.362 flat angles C4'-P-C4' energy: -51.951 flat angles P-C4'-P energy: -36.227 tors. eta vs tors. theta energy: -78.343 Dist. restrs. and SS energy: 16.652 (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: 3 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -904.688931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.688931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.573094 (E_RNA) where: Base-Base interactions energy: -682.021 where: short stacking energy: -267.908 Base-Backbone interact. energy: -0.732 local terms energy: -245.820052 where: bonds (distance) C4'-P energy: -41.692 bonds (distance) P-C4' energy: -38.864 flat angles C4'-P-C4' energy: -57.508 flat angles P-C4'-P energy: -33.821 tors. eta vs tors. theta energy: -73.935 Dist. restrs. and SS energy: 23.884 (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: 4 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -1106.638742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.638742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.743761 (E_RNA) where: Base-Base interactions energy: -813.726 where: short stacking energy: -326.481 Base-Backbone interact. energy: -0.978 local terms energy: -316.039833 where: bonds (distance) C4'-P energy: -59.935 bonds (distance) P-C4' energy: -56.776 flat angles C4'-P-C4' energy: -66.744 flat angles P-C4'-P energy: -36.964 tors. eta vs tors. theta energy: -95.620 Dist. restrs. and SS energy: 24.105 (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: 10 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -1091.073776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.073776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.429259 (E_RNA) where: Base-Base interactions energy: -803.065 where: short stacking energy: -316.066 Base-Backbone interact. energy: 9.587 local terms energy: -317.951233 where: bonds (distance) C4'-P energy: -57.703 bonds (distance) P-C4' energy: -57.700 flat angles C4'-P-C4' energy: -67.046 flat angles P-C4'-P energy: -47.953 tors. eta vs tors. theta energy: -87.550 Dist. restrs. and SS energy: 20.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -1082.252235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.252235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.430107 (E_RNA) where: Base-Base interactions energy: -792.906 where: short stacking energy: -314.286 Base-Backbone interact. energy: 7.546 local terms energy: -311.069981 where: bonds (distance) C4'-P energy: -60.250 bonds (distance) P-C4' energy: -50.967 flat angles C4'-P-C4' energy: -65.419 flat angles P-C4'-P energy: -42.112 tors. eta vs tors. theta energy: -92.322 Dist. restrs. and SS energy: 14.178 (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: 2 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -1054.922246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.922246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.083356 (E_RNA) where: Base-Base interactions energy: -769.411 where: short stacking energy: -311.863 Base-Backbone interact. energy: 4.678 local terms energy: -311.350608 where: bonds (distance) C4'-P energy: -48.356 bonds (distance) P-C4' energy: -58.132 flat angles C4'-P-C4' energy: -64.880 flat angles P-C4'-P energy: -46.798 tors. eta vs tors. theta energy: -93.184 Dist. restrs. and SS energy: 21.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -1045.307261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.307261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.348742 (E_RNA) where: Base-Base interactions energy: -780.199 where: short stacking energy: -310.196 Base-Backbone interact. energy: 5.154 local terms energy: -288.303867 where: bonds (distance) C4'-P energy: -51.882 bonds (distance) P-C4' energy: -51.619 flat angles C4'-P-C4' energy: -58.878 flat angles P-C4'-P energy: -43.277 tors. eta vs tors. theta energy: -82.648 Dist. restrs. and SS energy: 18.041 (S_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: -1036.028749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.028749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.159408 (E_RNA) where: Base-Base interactions energy: -774.007 where: short stacking energy: -312.955 Base-Backbone interact. energy: 4.892 local terms energy: -283.044384 where: bonds (distance) C4'-P energy: -47.823 bonds (distance) P-C4' energy: -45.451 flat angles C4'-P-C4' energy: -62.534 flat angles P-C4'-P energy: -37.194 tors. eta vs tors. theta energy: -90.042 Dist. restrs. and SS energy: 16.131 (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: 5 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -1007.455675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.455675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.325777 (E_RNA) where: Base-Base interactions energy: -742.400 where: short stacking energy: -295.935 Base-Backbone interact. energy: 0.037 local terms energy: -277.962821 where: bonds (distance) C4'-P energy: -48.416 bonds (distance) P-C4' energy: -54.537 flat angles C4'-P-C4' energy: -51.191 flat angles P-C4'-P energy: -38.565 tors. eta vs tors. theta energy: -85.253 Dist. restrs. and SS energy: 12.870 (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: 6 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -911.719983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.719983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.647557 (E_RNA) where: Base-Base interactions energy: -682.795 where: short stacking energy: -280.450 Base-Backbone interact. energy: -0.302 local terms energy: -244.551132 where: bonds (distance) C4'-P energy: -44.989 bonds (distance) P-C4' energy: -37.923 flat angles C4'-P-C4' energy: -55.161 flat angles P-C4'-P energy: -32.275 tors. eta vs tors. theta energy: -74.203 Dist. restrs. and SS energy: 15.928 (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: 1 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -958.682531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.682531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.729946 (E_RNA) where: Base-Base interactions energy: -707.874 where: short stacking energy: -281.929 Base-Backbone interact. energy: 10.963 local terms energy: -276.818791 where: bonds (distance) C4'-P energy: -43.132 bonds (distance) P-C4' energy: -53.287 flat angles C4'-P-C4' energy: -58.745 flat angles P-C4'-P energy: -42.714 tors. eta vs tors. theta energy: -78.941 Dist. restrs. and SS energy: 15.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -890.783768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.783768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.396090 (E_RNA) where: Base-Base interactions energy: -670.807 where: short stacking energy: -256.360 Base-Backbone interact. energy: -0.689 local terms energy: -240.900854 where: bonds (distance) C4'-P energy: -45.852 bonds (distance) P-C4' energy: -50.183 flat angles C4'-P-C4' energy: -58.846 flat angles P-C4'-P energy: -15.191 tors. eta vs tors. theta energy: -70.828 Dist. restrs. and SS energy: 21.612 (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: 10 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -1110.554403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.554403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.518524 (E_RNA) where: Base-Base interactions energy: -827.273 where: short stacking energy: -326.223 Base-Backbone interact. energy: 5.568 local terms energy: -309.813286 where: bonds (distance) C4'-P energy: -60.794 bonds (distance) P-C4' energy: -37.499 flat angles C4'-P-C4' energy: -66.537 flat angles P-C4'-P energy: -48.770 tors. eta vs tors. theta energy: -96.214 Dist. restrs. and SS energy: 20.964 (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: 4 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -1083.323793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.323793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.154949 (E_RNA) where: Base-Base interactions energy: -800.419 where: short stacking energy: -318.842 Base-Backbone interact. energy: -1.134 local terms energy: -303.601867 where: bonds (distance) C4'-P energy: -45.555 bonds (distance) P-C4' energy: -60.467 flat angles C4'-P-C4' energy: -65.032 flat angles P-C4'-P energy: -42.089 tors. eta vs tors. theta energy: -90.459 Dist. restrs. and SS energy: 21.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -1070.978114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.978114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.824364 (E_RNA) where: Base-Base interactions energy: -774.249 where: short stacking energy: -306.357 Base-Backbone interact. energy: 5.606 local terms energy: -317.180936 where: bonds (distance) C4'-P energy: -53.305 bonds (distance) P-C4' energy: -56.883 flat angles C4'-P-C4' energy: -72.017 flat angles P-C4'-P energy: -48.284 tors. eta vs tors. theta energy: -86.692 Dist. restrs. and SS energy: 14.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -1077.234167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.234167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.422803 (E_RNA) where: Base-Base interactions energy: -802.901 where: short stacking energy: -321.969 Base-Backbone interact. energy: 5.346 local terms energy: -297.868230 where: bonds (distance) C4'-P energy: -43.736 bonds (distance) P-C4' energy: -49.977 flat angles C4'-P-C4' energy: -65.340 flat angles P-C4'-P energy: -41.769 tors. eta vs tors. theta energy: -97.046 Dist. restrs. and SS energy: 18.189 (S_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: 264 Temperature: 1.100000 Total energy: -1052.379433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.379433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.886218 (E_RNA) where: Base-Base interactions energy: -756.792 where: short stacking energy: -307.088 Base-Backbone interact. energy: -0.316 local terms energy: -309.777794 where: bonds (distance) C4'-P energy: -53.736 bonds (distance) P-C4' energy: -60.529 flat angles C4'-P-C4' energy: -68.211 flat angles P-C4'-P energy: -41.082 tors. eta vs tors. theta energy: -86.219 Dist. restrs. and SS energy: 14.507 (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: 9 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -1013.518950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.518950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.596665 (E_RNA) where: Base-Base interactions energy: -750.491 where: short stacking energy: -301.868 Base-Backbone interact. energy: 7.016 local terms energy: -287.121402 where: bonds (distance) C4'-P energy: -41.565 bonds (distance) P-C4' energy: -56.613 flat angles C4'-P-C4' energy: -62.553 flat angles P-C4'-P energy: -38.504 tors. eta vs tors. theta energy: -87.886 Dist. restrs. and SS energy: 17.078 (S_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: 264 Temperature: 1.200000 Total energy: -992.761084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.761084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.135320 (E_RNA) where: Base-Base interactions energy: -743.657 where: short stacking energy: -285.407 Base-Backbone interact. energy: -0.443 local terms energy: -264.035132 where: bonds (distance) C4'-P energy: -48.495 bonds (distance) P-C4' energy: -45.326 flat angles C4'-P-C4' energy: -59.927 flat angles P-C4'-P energy: -31.052 tors. eta vs tors. theta energy: -79.234 Dist. restrs. and SS energy: 15.374 (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: 6 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -936.207391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.207391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.826757 (E_RNA) where: Base-Base interactions energy: -670.026 where: short stacking energy: -262.003 Base-Backbone interact. energy: -0.771 local terms energy: -279.029218 where: bonds (distance) C4'-P energy: -59.840 bonds (distance) P-C4' energy: -50.993 flat angles C4'-P-C4' energy: -55.148 flat angles P-C4'-P energy: -34.424 tors. eta vs tors. theta energy: -78.625 Dist. restrs. and SS energy: 13.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -932.614045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.614045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.839681 (E_RNA) where: Base-Base interactions energy: -687.466 where: short stacking energy: -277.842 Base-Backbone interact. energy: 5.001 local terms energy: -265.373974 where: bonds (distance) C4'-P energy: -46.360 bonds (distance) P-C4' energy: -43.184 flat angles C4'-P-C4' energy: -48.542 flat angles P-C4'-P energy: -41.595 tors. eta vs tors. theta energy: -85.693 Dist. restrs. and SS energy: 15.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -913.402109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.402109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.763369 (E_RNA) where: Base-Base interactions energy: -702.313 where: short stacking energy: -279.276 Base-Backbone interact. energy: 2.256 local terms energy: -236.706510 where: bonds (distance) C4'-P energy: -33.481 bonds (distance) P-C4' energy: -25.566 flat angles C4'-P-C4' energy: -50.056 flat angles P-C4'-P energy: -47.421 tors. eta vs tors. theta energy: -80.183 Dist. restrs. and SS energy: 23.361 (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: 10 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -1113.268807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.268807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.019715 (E_RNA) where: Base-Base interactions energy: -809.252 where: short stacking energy: -323.506 Base-Backbone interact. energy: -0.295 local terms energy: -320.472563 where: bonds (distance) C4'-P energy: -49.109 bonds (distance) P-C4' energy: -58.486 flat angles C4'-P-C4' energy: -69.706 flat angles P-C4'-P energy: -47.909 tors. eta vs tors. theta energy: -95.262 Dist. restrs. and SS energy: 16.751 (S_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: 265 Temperature: 0.950000 Total energy: -1090.226040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.226040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.365926 (E_RNA) where: Base-Base interactions energy: -799.320 where: short stacking energy: -322.820 Base-Backbone interact. energy: 4.936 local terms energy: -312.981302 where: bonds (distance) C4'-P energy: -48.672 bonds (distance) P-C4' energy: -55.865 flat angles C4'-P-C4' energy: -71.374 flat angles P-C4'-P energy: -43.754 tors. eta vs tors. theta energy: -93.316 Dist. restrs. and SS energy: 17.140 (S_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: 265 Temperature: 1.000000 Total energy: -1078.697157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.697157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.115139 (E_RNA) where: Base-Base interactions energy: -787.593 where: short stacking energy: -303.595 Base-Backbone interact. energy: -0.924 local terms energy: -313.597970 where: bonds (distance) C4'-P energy: -55.615 bonds (distance) P-C4' energy: -60.347 flat angles C4'-P-C4' energy: -70.999 flat angles P-C4'-P energy: -38.959 tors. eta vs tors. theta energy: -87.677 Dist. restrs. and SS energy: 23.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -1057.907558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.907558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.773962 (E_RNA) where: Base-Base interactions energy: -773.092 where: short stacking energy: -302.577 Base-Backbone interact. energy: 0.265 local terms energy: -302.946862 where: bonds (distance) C4'-P energy: -57.467 bonds (distance) P-C4' energy: -52.636 flat angles C4'-P-C4' energy: -64.868 flat angles P-C4'-P energy: -41.677 tors. eta vs tors. theta energy: -86.298 Dist. restrs. and SS energy: 17.866 (S_DIST_RNA) chem. 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: -1036.271260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.271260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.201192 (E_RNA) where: Base-Base interactions energy: -767.269 where: short stacking energy: -305.229 Base-Backbone interact. energy: -0.956 local terms energy: -288.976112 where: bonds (distance) C4'-P energy: -49.754 bonds (distance) P-C4' energy: -55.572 flat angles C4'-P-C4' energy: -60.834 flat angles P-C4'-P energy: -31.986 tors. eta vs tors. theta energy: -90.830 Dist. restrs. and SS energy: 20.930 (S_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: 265 Temperature: 1.150000 Total energy: -1039.238693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.238693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.218098 (E_RNA) where: Base-Base interactions energy: -755.138 where: short stacking energy: -306.094 Base-Backbone interact. energy: -0.881 local terms energy: -300.199717 where: bonds (distance) C4'-P energy: -56.663 bonds (distance) P-C4' energy: -49.668 flat angles C4'-P-C4' energy: -61.721 flat angles P-C4'-P energy: -40.541 tors. eta vs tors. theta energy: -91.606 Dist. restrs. and SS energy: 16.979 (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: 5 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -999.326457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.326457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.833809 (E_RNA) where: Base-Base interactions energy: -720.129 where: short stacking energy: -299.473 Base-Backbone interact. energy: -0.837 local terms energy: -294.867598 where: bonds (distance) C4'-P energy: -48.816 bonds (distance) P-C4' energy: -54.128 flat angles C4'-P-C4' energy: -59.270 flat angles P-C4'-P energy: -43.638 tors. eta vs tors. theta energy: -89.016 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: 8, replica: 1 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -945.318233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.318233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.283429 (E_RNA) where: Base-Base interactions energy: -711.793 where: short stacking energy: -287.277 Base-Backbone interact. energy: 0.042 local terms energy: -251.532447 where: bonds (distance) C4'-P energy: -35.006 bonds (distance) P-C4' energy: -47.632 flat angles C4'-P-C4' energy: -56.522 flat angles P-C4'-P energy: -26.631 tors. eta vs tors. theta energy: -85.741 Dist. restrs. and SS energy: 17.965 (S_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: 265 Temperature: 1.300000 Total energy: -888.753212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.753212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.732801 (E_RNA) where: Base-Base interactions energy: -659.598 where: short stacking energy: -258.510 Base-Backbone interact. energy: -0.888 local terms energy: -244.246742 where: bonds (distance) C4'-P energy: -50.172 bonds (distance) P-C4' energy: -46.615 flat angles C4'-P-C4' energy: -49.633 flat angles P-C4'-P energy: -27.820 tors. eta vs tors. theta energy: -70.007 Dist. restrs. and SS energy: 15.980 (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: 3 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -898.676217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.676217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.111855 (E_RNA) where: Base-Base interactions energy: -674.755 where: short stacking energy: -258.069 Base-Backbone interact. energy: 5.699 local terms energy: -248.055863 where: bonds (distance) C4'-P energy: -42.717 bonds (distance) P-C4' energy: -44.253 flat angles C4'-P-C4' energy: -51.451 flat angles P-C4'-P energy: -30.639 tors. eta vs tors. theta energy: -78.996 Dist. restrs. and SS energy: 18.436 (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: 7 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -1111.927708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.927708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.663651 (E_RNA) where: Base-Base interactions energy: -806.684 where: short stacking energy: -333.358 Base-Backbone interact. energy: -0.985 local terms energy: -321.994165 where: bonds (distance) C4'-P energy: -52.129 bonds (distance) P-C4' energy: -59.874 flat angles C4'-P-C4' energy: -63.797 flat angles P-C4'-P energy: -51.353 tors. eta vs tors. theta energy: -94.840 Dist. restrs. and SS energy: 17.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -1099.612100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.612100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.660744 (E_RNA) where: Base-Base interactions energy: -801.223 where: short stacking energy: -318.866 Base-Backbone interact. energy: -1.615 local terms energy: -316.822947 where: bonds (distance) C4'-P energy: -58.903 bonds (distance) P-C4' energy: -50.196 flat angles C4'-P-C4' energy: -66.084 flat angles P-C4'-P energy: -49.430 tors. eta vs tors. theta energy: -92.210 Dist. restrs. and SS energy: 20.049 (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: 4 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -1072.827523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.827523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.491271 (E_RNA) where: Base-Base interactions energy: -801.183 where: short stacking energy: -313.110 Base-Backbone interact. energy: -0.096 local terms energy: -294.212861 where: bonds (distance) C4'-P energy: -51.770 bonds (distance) P-C4' energy: -53.402 flat angles C4'-P-C4' energy: -59.168 flat angles P-C4'-P energy: -38.817 tors. eta vs tors. theta energy: -91.055 Dist. restrs. and SS energy: 22.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -1050.208407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.208407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.287667 (E_RNA) where: Base-Base interactions energy: -771.592 where: short stacking energy: -313.660 Base-Backbone interact. energy: 1.311 local terms energy: -298.006525 where: bonds (distance) C4'-P energy: -47.544 bonds (distance) P-C4' energy: -59.457 flat angles C4'-P-C4' energy: -62.707 flat angles P-C4'-P energy: -40.822 tors. eta vs tors. theta energy: -87.476 Dist. restrs. and SS energy: 18.079 (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: 9 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -1049.292021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.292021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.919104 (E_RNA) where: Base-Base interactions energy: -769.266 where: short stacking energy: -311.743 Base-Backbone interact. energy: 1.047 local terms energy: -297.699618 where: bonds (distance) C4'-P energy: -44.917 bonds (distance) P-C4' energy: -54.824 flat angles C4'-P-C4' energy: -66.064 flat angles P-C4'-P energy: -39.094 tors. eta vs tors. theta energy: -92.800 Dist. restrs. and SS energy: 16.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -994.639350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.639350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.920198 (E_RNA) where: Base-Base interactions energy: -735.791 where: short stacking energy: -292.605 Base-Backbone interact. energy: 1.683 local terms energy: -278.812339 where: bonds (distance) C4'-P energy: -52.280 bonds (distance) P-C4' energy: -61.895 flat angles C4'-P-C4' energy: -56.951 flat angles P-C4'-P energy: -27.001 tors. eta vs tors. theta energy: -80.685 Dist. restrs. and SS energy: 18.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -999.105604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.105604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.581882 (E_RNA) where: Base-Base interactions energy: -742.988 where: short stacking energy: -304.100 Base-Backbone interact. energy: 3.271 local terms energy: -276.865597 where: bonds (distance) C4'-P energy: -52.583 bonds (distance) P-C4' energy: -44.856 flat angles C4'-P-C4' energy: -55.294 flat angles P-C4'-P energy: -40.510 tors. eta vs tors. theta energy: -83.623 Dist. restrs. and SS energy: 17.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -952.250040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.250040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.651017 (E_RNA) where: Base-Base interactions energy: -690.553 where: short stacking energy: -283.376 Base-Backbone interact. energy: 0.679 local terms energy: -276.777592 where: bonds (distance) C4'-P energy: -48.487 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -53.960 flat angles P-C4'-P energy: -39.054 tors. eta vs tors. theta energy: -87.616 Dist. restrs. and SS energy: 14.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -899.860957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.860957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.561093 (E_RNA) where: Base-Base interactions energy: -663.212 where: short stacking energy: -261.802 Base-Backbone interact. energy: 3.559 local terms energy: -262.908400 where: bonds (distance) C4'-P energy: -43.799 bonds (distance) P-C4' energy: -45.745 flat angles C4'-P-C4' energy: -53.134 flat angles P-C4'-P energy: -38.550 tors. eta vs tors. theta energy: -81.680 Dist. restrs. and SS energy: 22.700 (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: 6 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -894.901908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.901908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.242108 (E_RNA) where: Base-Base interactions energy: -662.186 where: short stacking energy: -256.137 Base-Backbone interact. energy: 8.274 local terms energy: -254.329987 where: bonds (distance) C4'-P energy: -43.155 bonds (distance) P-C4' energy: -41.052 flat angles C4'-P-C4' energy: -59.681 flat angles P-C4'-P energy: -37.376 tors. eta vs tors. theta energy: -73.066 Dist. restrs. and SS energy: 13.340 (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: 7 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -1111.476739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.476739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.619869 (E_RNA) where: Base-Base interactions energy: -802.409 where: short stacking energy: -330.652 Base-Backbone interact. energy: 6.171 local terms energy: -329.381960 where: bonds (distance) C4'-P energy: -61.446 bonds (distance) P-C4' energy: -60.440 flat angles C4'-P-C4' energy: -64.107 flat angles P-C4'-P energy: -49.672 tors. eta vs tors. theta energy: -93.718 Dist. restrs. and SS energy: 14.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -1097.797635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.797635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.863760 (E_RNA) where: Base-Base interactions energy: -811.373 where: short stacking energy: -327.404 Base-Backbone interact. energy: 4.380 local terms energy: -313.870916 where: bonds (distance) C4'-P energy: -53.419 bonds (distance) P-C4' energy: -59.985 flat angles C4'-P-C4' energy: -66.795 flat angles P-C4'-P energy: -44.231 tors. eta vs tors. theta energy: -89.441 Dist. restrs. and SS energy: 23.066 (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: 10 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -1089.176145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.176145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.551613 (E_RNA) where: Base-Base interactions energy: -814.522 where: short stacking energy: -332.555 Base-Backbone interact. energy: 1.609 local terms energy: -296.638283 where: bonds (distance) C4'-P energy: -49.544 bonds (distance) P-C4' energy: -43.993 flat angles C4'-P-C4' energy: -62.143 flat angles P-C4'-P energy: -48.837 tors. eta vs tors. theta energy: -92.122 Dist. restrs. and SS energy: 20.375 (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: 267 Temperature: 1.050000 Total energy: -1040.232034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.232034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.886453 (E_RNA) where: Base-Base interactions energy: -756.363 where: short stacking energy: -295.591 Base-Backbone interact. energy: -2.054 local terms energy: -298.469465 where: bonds (distance) C4'-P energy: -52.546 bonds (distance) P-C4' energy: -50.824 flat angles C4'-P-C4' energy: -62.144 flat angles P-C4'-P energy: -48.162 tors. eta vs tors. theta energy: -84.795 Dist. restrs. and SS energy: 16.654 (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: 9 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -1030.606984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.606984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.178176 (E_RNA) where: Base-Base interactions energy: -733.628 where: short stacking energy: -299.987 Base-Backbone interact. energy: 2.969 local terms energy: -313.519424 where: bonds (distance) C4'-P energy: -58.245 bonds (distance) P-C4' energy: -57.117 flat angles C4'-P-C4' energy: -64.803 flat angles P-C4'-P energy: -37.763 tors. eta vs tors. theta energy: -95.592 Dist. restrs. and SS energy: 13.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -995.724604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.724604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.828524 (E_RNA) where: Base-Base interactions energy: -746.555 where: short stacking energy: -288.389 Base-Backbone interact. energy: -1.129 local terms energy: -267.145054 where: bonds (distance) C4'-P energy: -44.842 bonds (distance) P-C4' energy: -48.005 flat angles C4'-P-C4' energy: -56.190 flat angles P-C4'-P energy: -38.628 tors. eta vs tors. theta energy: -79.480 Dist. restrs. and SS energy: 19.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -988.876195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.876195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.965760 (E_RNA) where: Base-Base interactions energy: -724.657 where: short stacking energy: -285.212 Base-Backbone interact. energy: -0.089 local terms energy: -282.220679 where: bonds (distance) C4'-P energy: -53.649 bonds (distance) P-C4' energy: -47.145 flat angles C4'-P-C4' energy: -59.704 flat angles P-C4'-P energy: -34.951 tors. eta vs tors. theta energy: -86.771 Dist. restrs. and SS energy: 18.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -956.790148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.790148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.849587 (E_RNA) where: Base-Base interactions energy: -691.153 where: short stacking energy: -268.107 Base-Backbone interact. energy: 7.174 local terms energy: -286.870799 where: bonds (distance) C4'-P energy: -51.684 bonds (distance) P-C4' energy: -57.215 flat angles C4'-P-C4' energy: -64.285 flat angles P-C4'-P energy: -36.174 tors. eta vs tors. theta energy: -77.513 Dist. restrs. and SS energy: 14.059 (S_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: 267 Temperature: 1.300000 Total energy: -929.854696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.854696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.175092 (E_RNA) where: Base-Base interactions energy: -681.085 where: short stacking energy: -260.247 Base-Backbone interact. energy: 4.154 local terms energy: -270.244226 where: bonds (distance) C4'-P energy: -42.344 bonds (distance) P-C4' energy: -53.336 flat angles C4'-P-C4' energy: -54.033 flat angles P-C4'-P energy: -44.913 tors. eta vs tors. theta energy: -75.618 Dist. restrs. and SS energy: 17.320 (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: 6 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -869.637841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.637841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.399723 (E_RNA) where: Base-Base interactions energy: -644.008 where: short stacking energy: -251.088 Base-Backbone interact. energy: 0.442 local terms energy: -239.833847 where: bonds (distance) C4'-P energy: -47.237 bonds (distance) P-C4' energy: -44.091 flat angles C4'-P-C4' energy: -46.609 flat angles P-C4'-P energy: -33.750 tors. eta vs tors. theta energy: -68.146 Dist. restrs. and SS energy: 13.762 (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: 4 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -1113.003455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.003455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.004238 (E_RNA) where: Base-Base interactions energy: -808.439 where: short stacking energy: -329.244 Base-Backbone interact. energy: -0.378 local terms energy: -326.187621 where: bonds (distance) C4'-P energy: -50.980 bonds (distance) P-C4' energy: -57.120 flat angles C4'-P-C4' energy: -71.091 flat angles P-C4'-P energy: -54.722 tors. eta vs tors. theta energy: -92.275 Dist. restrs. and SS energy: 22.001 (S_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: 268 Temperature: 0.950000 Total energy: -1110.194581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.194581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.760089 (E_RNA) where: Base-Base interactions energy: -800.396 where: short stacking energy: -325.690 Base-Backbone interact. energy: 5.419 local terms energy: -329.782711 where: bonds (distance) C4'-P energy: -60.625 bonds (distance) P-C4' energy: -63.151 flat angles C4'-P-C4' energy: -64.934 flat angles P-C4'-P energy: -47.122 tors. eta vs tors. theta energy: -93.951 Dist. restrs. and SS energy: 14.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -1083.345302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.345302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.361067 (E_RNA) where: Base-Base interactions energy: -793.863 where: short stacking energy: -322.638 Base-Backbone interact. energy: -1.084 local terms energy: -307.413811 where: bonds (distance) C4'-P energy: -46.520 bonds (distance) P-C4' energy: -52.512 flat angles C4'-P-C4' energy: -65.466 flat angles P-C4'-P energy: -43.956 tors. eta vs tors. theta energy: -98.960 Dist. restrs. and SS energy: 19.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -1040.449703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.449703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.523166 (E_RNA) where: Base-Base interactions energy: -769.536 where: short stacking energy: -290.910 Base-Backbone interact. energy: -0.145 local terms energy: -285.842523 where: bonds (distance) C4'-P energy: -47.077 bonds (distance) P-C4' energy: -50.817 flat angles C4'-P-C4' energy: -68.831 flat angles P-C4'-P energy: -42.507 tors. eta vs tors. theta energy: -76.611 Dist. restrs. and SS energy: 15.073 (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: 9 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -1020.828051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.828051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.500095 (E_RNA) where: Base-Base interactions energy: -761.285 where: short stacking energy: -303.334 Base-Backbone interact. energy: -0.012 local terms energy: -275.203053 where: bonds (distance) C4'-P energy: -53.304 bonds (distance) P-C4' energy: -44.328 flat angles C4'-P-C4' energy: -51.510 flat angles P-C4'-P energy: -39.720 tors. eta vs tors. theta energy: -86.342 Dist. restrs. and SS energy: 15.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -1006.115596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.115596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.113305 (E_RNA) where: Base-Base interactions energy: -762.764 where: short stacking energy: -306.563 Base-Backbone interact. energy: -0.764 local terms energy: -263.585673 where: bonds (distance) C4'-P energy: -47.458 bonds (distance) P-C4' energy: -42.958 flat angles C4'-P-C4' energy: -53.838 flat angles P-C4'-P energy: -33.725 tors. eta vs tors. theta energy: -85.607 Dist. restrs. and SS energy: 20.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -996.031291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.031291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.298705 (E_RNA) where: Base-Base interactions energy: -763.998 where: short stacking energy: -306.621 Base-Backbone interact. energy: 4.058 local terms energy: -253.358557 where: bonds (distance) C4'-P energy: -39.639 bonds (distance) P-C4' energy: -41.697 flat angles C4'-P-C4' energy: -54.321 flat angles P-C4'-P energy: -35.678 tors. eta vs tors. theta energy: -82.024 Dist. restrs. and SS energy: 17.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -961.229603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.229603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.391683 (E_RNA) where: Base-Base interactions energy: -704.795 where: short stacking energy: -274.094 Base-Backbone interact. energy: 0.765 local terms energy: -271.362218 where: bonds (distance) C4'-P energy: -47.027 bonds (distance) P-C4' energy: -50.952 flat angles C4'-P-C4' energy: -60.114 flat angles P-C4'-P energy: -40.478 tors. eta vs tors. theta energy: -72.791 Dist. restrs. and SS energy: 14.162 (S_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: 268 Temperature: 1.300000 Total energy: -926.037891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.037891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.221199 (E_RNA) where: Base-Base interactions energy: -690.823 where: short stacking energy: -267.204 Base-Backbone interact. energy: 0.059 local terms energy: -256.456574 where: bonds (distance) C4'-P energy: -53.250 bonds (distance) P-C4' energy: -39.687 flat angles C4'-P-C4' energy: -61.104 flat angles P-C4'-P energy: -34.224 tors. eta vs tors. theta energy: -68.192 Dist. restrs. and SS energy: 21.183 (S_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: 268 Temperature: 1.350000 Total energy: -868.698336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.698336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.246871 (E_RNA) where: Base-Base interactions energy: -647.595 where: short stacking energy: -252.626 Base-Backbone interact. energy: 2.800 local terms energy: -238.451588 where: bonds (distance) C4'-P energy: -43.886 bonds (distance) P-C4' energy: -44.077 flat angles C4'-P-C4' energy: -54.079 flat angles P-C4'-P energy: -30.903 tors. eta vs tors. theta energy: -65.506 Dist. restrs. and SS energy: 14.549 (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: 4 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -1131.235773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.235773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.760252 (E_RNA) where: Base-Base interactions energy: -815.082 where: short stacking energy: -332.367 Base-Backbone interact. energy: 1.902 local terms energy: -339.579469 where: bonds (distance) C4'-P energy: -61.543 bonds (distance) P-C4' energy: -63.734 flat angles C4'-P-C4' energy: -70.205 flat angles P-C4'-P energy: -48.715 tors. eta vs tors. theta energy: -95.382 Dist. restrs. and SS energy: 21.524 (S_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: 269 Temperature: 0.950000 Total energy: -1104.671062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.671062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.133036 (E_RNA) where: Base-Base interactions energy: -812.753 where: short stacking energy: -329.763 Base-Backbone interact. energy: 4.354 local terms energy: -308.733993 where: bonds (distance) C4'-P energy: -51.472 bonds (distance) P-C4' energy: -50.555 flat angles C4'-P-C4' energy: -66.348 flat angles P-C4'-P energy: -50.255 tors. eta vs tors. theta energy: -90.104 Dist. restrs. and SS energy: 12.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -1074.115279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.115279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.162383 (E_RNA) where: Base-Base interactions energy: -800.789 where: short stacking energy: -316.936 Base-Backbone interact. energy: 2.649 local terms energy: -297.023123 where: bonds (distance) C4'-P energy: -51.269 bonds (distance) P-C4' energy: -56.250 flat angles C4'-P-C4' energy: -61.119 flat angles P-C4'-P energy: -43.365 tors. eta vs tors. theta energy: -85.020 Dist. restrs. and SS energy: 21.047 (S_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: 269 Temperature: 1.050000 Total energy: -1033.699878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.699878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.736416 (E_RNA) where: Base-Base interactions energy: -769.719 where: short stacking energy: -316.348 Base-Backbone interact. energy: 4.476 local terms energy: -285.493244 where: bonds (distance) C4'-P energy: -42.633 bonds (distance) P-C4' energy: -51.396 flat angles C4'-P-C4' energy: -62.484 flat angles P-C4'-P energy: -39.208 tors. eta vs tors. theta energy: -89.773 Dist. restrs. and SS energy: 17.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -1047.944965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.944965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.234288 (E_RNA) where: Base-Base interactions energy: -767.171 where: short stacking energy: -302.813 Base-Backbone interact. energy: -0.957 local terms energy: -296.106433 where: bonds (distance) C4'-P energy: -51.723 bonds (distance) P-C4' energy: -53.709 flat angles C4'-P-C4' energy: -61.397 flat angles P-C4'-P energy: -43.711 tors. eta vs tors. theta energy: -85.567 Dist. restrs. and SS energy: 16.289 (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: 269 Temperature: 1.150000 Total energy: -1045.193916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.193916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.586964 (E_RNA) where: Base-Base interactions energy: -754.176 where: short stacking energy: -303.815 Base-Backbone interact. energy: -1.939 local terms energy: -303.472370 where: bonds (distance) C4'-P energy: -43.651 bonds (distance) P-C4' energy: -64.826 flat angles C4'-P-C4' energy: -60.535 flat angles P-C4'-P energy: -49.272 tors. eta vs tors. theta energy: -85.188 Dist. restrs. and SS energy: 14.393 (S_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: 269 Temperature: 1.200000 Total energy: -995.348056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.348056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.706615 (E_RNA) where: Base-Base interactions energy: -734.985 where: short stacking energy: -302.860 Base-Backbone interact. energy: -0.148 local terms energy: -281.573019 where: bonds (distance) C4'-P energy: -44.541 bonds (distance) P-C4' energy: -50.892 flat angles C4'-P-C4' energy: -62.256 flat angles P-C4'-P energy: -28.985 tors. eta vs tors. theta energy: -94.899 Dist. restrs. and SS energy: 21.359 (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: 1 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -955.949339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.949339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.637826 (E_RNA) where: Base-Base interactions energy: -715.163 where: short stacking energy: -273.799 Base-Backbone interact. energy: 1.013 local terms energy: -257.488342 where: bonds (distance) C4'-P energy: -39.891 bonds (distance) P-C4' energy: -44.656 flat angles C4'-P-C4' energy: -60.468 flat angles P-C4'-P energy: -34.325 tors. eta vs tors. theta energy: -78.148 Dist. restrs. and SS energy: 15.688 (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: 3 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -937.581159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.581159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.817994 (E_RNA) where: Base-Base interactions energy: -683.034 where: short stacking energy: -267.788 Base-Backbone interact. energy: 5.208 local terms energy: -275.991635 where: bonds (distance) C4'-P energy: -50.478 bonds (distance) P-C4' energy: -53.804 flat angles C4'-P-C4' energy: -58.647 flat angles P-C4'-P energy: -35.021 tors. eta vs tors. theta energy: -78.042 Dist. restrs. and SS energy: 16.237 (S_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: 269 Temperature: 1.350000 Total energy: -869.118974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.118974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.989870 (E_RNA) where: Base-Base interactions energy: -646.922 where: short stacking energy: -256.717 Base-Backbone interact. energy: 0.703 local terms energy: -240.771786 where: bonds (distance) C4'-P energy: -40.995 bonds (distance) P-C4' energy: -40.232 flat angles C4'-P-C4' energy: -58.857 flat angles P-C4'-P energy: -33.916 tors. eta vs tors. theta energy: -66.772 Dist. restrs. and SS energy: 17.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -1130.242640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.242640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.015063 (E_RNA) where: Base-Base interactions energy: -821.140 where: short stacking energy: -328.000 Base-Backbone interact. energy: 2.750 local terms energy: -331.624690 where: bonds (distance) C4'-P energy: -63.962 bonds (distance) P-C4' energy: -59.715 flat angles C4'-P-C4' energy: -70.316 flat angles P-C4'-P energy: -46.631 tors. eta vs tors. theta energy: -91.001 Dist. restrs. and SS energy: 19.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -1099.399180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.399180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.173808 (E_RNA) where: Base-Base interactions energy: -799.638 where: short stacking energy: -320.268 Base-Backbone interact. energy: 5.174 local terms energy: -319.709916 where: bonds (distance) C4'-P energy: -59.548 bonds (distance) P-C4' energy: -48.820 flat angles C4'-P-C4' energy: -66.548 flat angles P-C4'-P energy: -48.055 tors. eta vs tors. theta energy: -96.739 Dist. restrs. and SS energy: 14.775 (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: 10 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -1077.931040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.931040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.979513 (E_RNA) where: Base-Base interactions energy: -787.907 where: short stacking energy: -314.714 Base-Backbone interact. energy: -1.315 local terms energy: -310.758309 where: bonds (distance) C4'-P energy: -55.726 bonds (distance) P-C4' energy: -50.580 flat angles C4'-P-C4' energy: -65.007 flat angles P-C4'-P energy: -46.413 tors. eta vs tors. theta energy: -93.032 Dist. restrs. and SS energy: 22.048 (S_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: 270 Temperature: 1.050000 Total energy: -1049.925306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.925306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.674157 (E_RNA) where: Base-Base interactions energy: -765.027 where: short stacking energy: -302.024 Base-Backbone interact. energy: 0.103 local terms energy: -297.750020 where: bonds (distance) C4'-P energy: -43.830 bonds (distance) P-C4' energy: -55.226 flat angles C4'-P-C4' energy: -63.658 flat angles P-C4'-P energy: -44.790 tors. eta vs tors. theta energy: -90.246 Dist. restrs. and SS energy: 12.749 (S_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: 270 Temperature: 1.100000 Total energy: -1084.783805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.783805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.155931 (E_RNA) where: Base-Base interactions energy: -788.746 where: short stacking energy: -313.793 Base-Backbone interact. energy: 0.283 local terms energy: -313.692395 where: bonds (distance) C4'-P energy: -48.077 bonds (distance) P-C4' energy: -57.693 flat angles C4'-P-C4' energy: -70.502 flat angles P-C4'-P energy: -47.785 tors. eta vs tors. theta energy: -89.636 Dist. restrs. and SS energy: 17.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -1019.486827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.486827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.655515 (E_RNA) where: Base-Base interactions energy: -751.718 where: short stacking energy: -296.079 Base-Backbone interact. energy: -1.318 local terms energy: -282.619904 where: bonds (distance) C4'-P energy: -43.624 bonds (distance) P-C4' energy: -44.767 flat angles C4'-P-C4' energy: -58.473 flat angles P-C4'-P energy: -50.289 tors. eta vs tors. theta energy: -85.467 Dist. restrs. and SS energy: 16.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -970.290071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.290071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.175212 (E_RNA) where: Base-Base interactions energy: -742.150 where: short stacking energy: -282.905 Base-Backbone interact. energy: 6.698 local terms energy: -250.724118 where: bonds (distance) C4'-P energy: -39.427 bonds (distance) P-C4' energy: -41.646 flat angles C4'-P-C4' energy: -61.140 flat angles P-C4'-P energy: -33.753 tors. eta vs tors. theta energy: -74.759 Dist. restrs. and SS energy: 15.885 (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: 2 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -948.913381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.913381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.535167 (E_RNA) where: Base-Base interactions energy: -694.058 where: short stacking energy: -280.931 Base-Backbone interact. energy: 0.281 local terms energy: -276.758603 where: bonds (distance) C4'-P energy: -53.894 bonds (distance) P-C4' energy: -54.104 flat angles C4'-P-C4' energy: -56.099 flat angles P-C4'-P energy: -33.247 tors. eta vs tors. theta energy: -79.415 Dist. restrs. and SS energy: 21.622 (S_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: 270 Temperature: 1.300000 Total energy: -928.114278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.114278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.593127 (E_RNA) where: Base-Base interactions energy: -697.865 where: short stacking energy: -263.556 Base-Backbone interact. energy: 7.354 local terms energy: -256.081436 where: bonds (distance) C4'-P energy: -56.566 bonds (distance) P-C4' energy: -48.556 flat angles C4'-P-C4' energy: -51.685 flat angles P-C4'-P energy: -28.569 tors. eta vs tors. theta energy: -70.706 Dist. restrs. and SS energy: 18.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -862.409597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.409597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.712601 (E_RNA) where: Base-Base interactions energy: -618.067 where: short stacking energy: -235.210 Base-Backbone interact. energy: 3.263 local terms energy: -259.909219 where: bonds (distance) C4'-P energy: -48.221 bonds (distance) P-C4' energy: -49.018 flat angles C4'-P-C4' energy: -53.883 flat angles P-C4'-P energy: -40.231 tors. eta vs tors. theta energy: -68.556 Dist. restrs. and SS energy: 12.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -1112.899370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.899370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.468856 (E_RNA) where: Base-Base interactions energy: -815.022 where: short stacking energy: -326.594 Base-Backbone interact. energy: -1.306 local terms energy: -318.140302 where: bonds (distance) C4'-P energy: -61.847 bonds (distance) P-C4' energy: -55.713 flat angles C4'-P-C4' energy: -65.393 flat angles P-C4'-P energy: -42.276 tors. eta vs tors. theta energy: -92.910 Dist. restrs. and SS energy: 21.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -1101.082409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.082409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.698003 (E_RNA) where: Base-Base interactions energy: -814.271 where: short stacking energy: -316.386 Base-Backbone interact. energy: -0.911 local terms energy: -305.516006 where: bonds (distance) C4'-P energy: -56.077 bonds (distance) P-C4' energy: -54.675 flat angles C4'-P-C4' energy: -62.744 flat angles P-C4'-P energy: -45.057 tors. eta vs tors. theta energy: -86.962 Dist. restrs. and SS energy: 19.616 (S_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: 271 Temperature: 1.000000 Total energy: -1076.533518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.533518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.179546 (E_RNA) where: Base-Base interactions energy: -778.658 where: short stacking energy: -320.723 Base-Backbone interact. energy: 2.585 local terms energy: -317.106763 where: bonds (distance) C4'-P energy: -54.395 bonds (distance) P-C4' energy: -58.492 flat angles C4'-P-C4' energy: -62.009 flat angles P-C4'-P energy: -47.557 tors. eta vs tors. theta energy: -94.653 Dist. restrs. and SS energy: 16.646 (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: 8 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -1066.546875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.546875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.664542 (E_RNA) where: Base-Base interactions energy: -810.241 where: short stacking energy: -312.808 Base-Backbone interact. energy: 5.608 local terms energy: -278.030726 where: bonds (distance) C4'-P energy: -40.267 bonds (distance) P-C4' energy: -53.892 flat angles C4'-P-C4' energy: -63.428 flat angles P-C4'-P energy: -39.873 tors. eta vs tors. theta energy: -80.572 Dist. restrs. and SS energy: 16.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -1039.887878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.887878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.797842 (E_RNA) where: Base-Base interactions energy: -756.434 where: short stacking energy: -299.620 Base-Backbone interact. energy: 3.164 local terms energy: -302.528094 where: bonds (distance) C4'-P energy: -52.033 bonds (distance) P-C4' energy: -46.854 flat angles C4'-P-C4' energy: -68.559 flat angles P-C4'-P energy: -43.957 tors. eta vs tors. theta energy: -91.125 Dist. restrs. and SS energy: 15.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -1028.415838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.415838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.635004 (E_RNA) where: Base-Base interactions energy: -760.024 where: short stacking energy: -298.634 Base-Backbone interact. energy: 3.852 local terms energy: -286.463043 where: bonds (distance) C4'-P energy: -51.105 bonds (distance) P-C4' energy: -45.263 flat angles C4'-P-C4' energy: -66.697 flat angles P-C4'-P energy: -33.495 tors. eta vs tors. theta energy: -89.903 Dist. restrs. and SS energy: 14.219 (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: 1 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -966.463097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.463097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.346758 (E_RNA) where: Base-Base interactions energy: -734.132 where: short stacking energy: -278.866 Base-Backbone interact. energy: 10.049 local terms energy: -260.263599 where: bonds (distance) C4'-P energy: -47.894 bonds (distance) P-C4' energy: -52.108 flat angles C4'-P-C4' energy: -51.998 flat angles P-C4'-P energy: -38.020 tors. eta vs tors. theta energy: -70.244 Dist. restrs. and SS energy: 17.884 (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: 2 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -942.789945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.789945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.505624 (E_RNA) where: Base-Base interactions energy: -697.302 where: short stacking energy: -252.785 Base-Backbone interact. energy: 0.422 local terms energy: -266.625645 where: bonds (distance) C4'-P energy: -47.400 bonds (distance) P-C4' energy: -46.218 flat angles C4'-P-C4' energy: -61.686 flat angles P-C4'-P energy: -33.318 tors. eta vs tors. theta energy: -78.003 Dist. restrs. and SS energy: 20.716 (S_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: 271 Temperature: 1.300000 Total energy: -939.152423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.152423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.874931 (E_RNA) where: Base-Base interactions energy: -694.279 where: short stacking energy: -266.870 Base-Backbone interact. energy: 5.348 local terms energy: -268.943779 where: bonds (distance) C4'-P energy: -42.111 bonds (distance) P-C4' energy: -45.530 flat angles C4'-P-C4' energy: -58.955 flat angles P-C4'-P energy: -39.423 tors. eta vs tors. theta energy: -82.924 Dist. restrs. and SS energy: 18.723 (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: 6 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -858.448955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.448955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.385579 (E_RNA) where: Base-Base interactions energy: -628.328 where: short stacking energy: -249.671 Base-Backbone interact. energy: 4.453 local terms energy: -245.510605 where: bonds (distance) C4'-P energy: -43.245 bonds (distance) P-C4' energy: -45.728 flat angles C4'-P-C4' energy: -59.072 flat angles P-C4'-P energy: -23.235 tors. eta vs tors. theta energy: -74.230 Dist. restrs. and SS energy: 10.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -1125.926957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.926957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.001148 (E_RNA) where: Base-Base interactions energy: -816.053 where: short stacking energy: -331.092 Base-Backbone interact. energy: 4.057 local terms energy: -333.005218 where: bonds (distance) C4'-P energy: -57.576 bonds (distance) P-C4' energy: -68.319 flat angles C4'-P-C4' energy: -64.458 flat angles P-C4'-P energy: -49.069 tors. eta vs tors. theta energy: -93.583 Dist. restrs. and SS energy: 19.074 (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: 10 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -1097.798199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.798199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.793128 (E_RNA) where: Base-Base interactions energy: -808.183 where: short stacking energy: -320.613 Base-Backbone interact. energy: -1.041 local terms energy: -308.568930 where: bonds (distance) C4'-P energy: -50.410 bonds (distance) P-C4' energy: -63.854 flat angles C4'-P-C4' energy: -56.568 flat angles P-C4'-P energy: -44.858 tors. eta vs tors. theta energy: -92.878 Dist. restrs. and SS energy: 19.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -1078.845878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.845878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.736769 (E_RNA) where: Base-Base interactions energy: -799.684 where: short stacking energy: -317.730 Base-Backbone interact. energy: 9.326 local terms energy: -301.378255 where: bonds (distance) C4'-P energy: -54.560 bonds (distance) P-C4' energy: -50.379 flat angles C4'-P-C4' energy: -61.684 flat angles P-C4'-P energy: -42.383 tors. eta vs tors. theta energy: -92.372 Dist. restrs. and SS energy: 12.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -1058.859858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.859858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.535666 (E_RNA) where: Base-Base interactions energy: -785.789 where: short stacking energy: -313.311 Base-Backbone interact. energy: -0.816 local terms energy: -289.931123 where: bonds (distance) C4'-P energy: -42.208 bonds (distance) P-C4' energy: -54.233 flat angles C4'-P-C4' energy: -66.842 flat angles P-C4'-P energy: -37.619 tors. eta vs tors. theta energy: -89.028 Dist. restrs. and SS energy: 17.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -1037.062782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.062782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.626311 (E_RNA) where: Base-Base interactions energy: -752.384 where: short stacking energy: -301.327 Base-Backbone interact. energy: -0.291 local terms energy: -297.951193 where: bonds (distance) C4'-P energy: -43.717 bonds (distance) P-C4' energy: -58.448 flat angles C4'-P-C4' energy: -61.108 flat angles P-C4'-P energy: -43.264 tors. eta vs tors. theta energy: -91.415 Dist. restrs. and SS energy: 13.564 (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: 9 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -1026.450205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.450205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.082605 (E_RNA) where: Base-Base interactions energy: -779.722 where: short stacking energy: -318.475 Base-Backbone interact. energy: 6.125 local terms energy: -267.485538 where: bonds (distance) C4'-P energy: -33.344 bonds (distance) P-C4' energy: -44.507 flat angles C4'-P-C4' energy: -55.556 flat angles P-C4'-P energy: -41.537 tors. eta vs tors. theta energy: -92.542 Dist. restrs. and SS energy: 14.632 (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: 2 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -971.908384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.908384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.998622 (E_RNA) where: Base-Base interactions energy: -725.087 where: short stacking energy: -290.820 Base-Backbone interact. energy: 5.681 local terms energy: -270.592718 where: bonds (distance) C4'-P energy: -30.746 bonds (distance) P-C4' energy: -50.793 flat angles C4'-P-C4' energy: -62.567 flat angles P-C4'-P energy: -36.522 tors. eta vs tors. theta energy: -89.964 Dist. restrs. and SS energy: 18.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -943.860890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.860890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.762477 (E_RNA) where: Base-Base interactions energy: -689.714 where: short stacking energy: -253.323 Base-Backbone interact. energy: -0.469 local terms energy: -270.579416 where: bonds (distance) C4'-P energy: -59.889 bonds (distance) P-C4' energy: -50.814 flat angles C4'-P-C4' energy: -53.477 flat angles P-C4'-P energy: -31.750 tors. eta vs tors. theta energy: -74.650 Dist. restrs. and SS energy: 16.902 (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: 3 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -971.143223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.143223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.705671 (E_RNA) where: Base-Base interactions energy: -708.973 where: short stacking energy: -282.955 Base-Backbone interact. energy: -0.403 local terms energy: -284.330064 where: bonds (distance) C4'-P energy: -42.064 bonds (distance) P-C4' energy: -53.009 flat angles C4'-P-C4' energy: -66.577 flat angles P-C4'-P energy: -41.853 tors. eta vs tors. theta energy: -80.827 Dist. restrs. and SS energy: 22.562 (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: 6 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -854.320979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.320979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.828400 (E_RNA) where: Base-Base interactions energy: -636.819 where: short stacking energy: -253.165 Base-Backbone interact. energy: 0.462 local terms energy: -231.470893 where: bonds (distance) C4'-P energy: -25.845 bonds (distance) P-C4' energy: -47.951 flat angles C4'-P-C4' energy: -47.813 flat angles P-C4'-P energy: -38.376 tors. eta vs tors. theta energy: -71.486 Dist. restrs. and SS energy: 13.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -1109.703824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.703824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.995777 (E_RNA) where: Base-Base interactions energy: -818.492 where: short stacking energy: -340.715 Base-Backbone interact. energy: 0.778 local terms energy: -313.281727 where: bonds (distance) C4'-P energy: -50.444 bonds (distance) P-C4' energy: -64.260 flat angles C4'-P-C4' energy: -63.664 flat angles P-C4'-P energy: -43.656 tors. eta vs tors. theta energy: -91.257 Dist. restrs. and SS energy: 21.292 (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: 10 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -1096.936382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.936382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.142860 (E_RNA) where: Base-Base interactions energy: -807.249 where: short stacking energy: -318.131 Base-Backbone interact. energy: 4.291 local terms energy: -316.185594 where: bonds (distance) C4'-P energy: -58.431 bonds (distance) P-C4' energy: -54.799 flat angles C4'-P-C4' energy: -67.417 flat angles P-C4'-P energy: -42.859 tors. eta vs tors. theta energy: -92.679 Dist. restrs. and SS energy: 22.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -1084.306348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.306348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.391095 (E_RNA) where: Base-Base interactions energy: -792.704 where: short stacking energy: -321.362 Base-Backbone interact. energy: 4.424 local terms energy: -315.111343 where: bonds (distance) C4'-P energy: -59.144 bonds (distance) P-C4' energy: -53.620 flat angles C4'-P-C4' energy: -66.815 flat angles P-C4'-P energy: -47.529 tors. eta vs tors. theta energy: -88.003 Dist. restrs. and SS energy: 19.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -1049.758728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.758728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.248155 (E_RNA) where: Base-Base interactions energy: -777.875 where: short stacking energy: -305.030 Base-Backbone interact. energy: 4.495 local terms energy: -291.867983 where: bonds (distance) C4'-P energy: -52.394 bonds (distance) P-C4' energy: -41.214 flat angles C4'-P-C4' energy: -66.453 flat angles P-C4'-P energy: -43.478 tors. eta vs tors. theta energy: -88.329 Dist. restrs. and SS energy: 15.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -1030.184737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.184737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.893768 (E_RNA) where: Base-Base interactions energy: -755.398 where: short stacking energy: -296.543 Base-Backbone interact. energy: 5.087 local terms energy: -293.583039 where: bonds (distance) C4'-P energy: -49.025 bonds (distance) P-C4' energy: -52.425 flat angles C4'-P-C4' energy: -67.462 flat angles P-C4'-P energy: -39.723 tors. eta vs tors. theta energy: -84.949 Dist. restrs. and SS energy: 13.709 (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: 273 Temperature: 1.150000 Total energy: -986.609203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.609203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.342428 (E_RNA) where: Base-Base interactions energy: -736.173 where: short stacking energy: -298.242 Base-Backbone interact. energy: 5.131 local terms energy: -272.299696 where: bonds (distance) C4'-P energy: -45.447 bonds (distance) P-C4' energy: -33.275 flat angles C4'-P-C4' energy: -60.645 flat angles P-C4'-P energy: -44.399 tors. eta vs tors. theta energy: -88.533 Dist. restrs. and SS energy: 16.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -957.558901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.558901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.342454 (E_RNA) where: Base-Base interactions energy: -723.332 where: short stacking energy: -275.378 Base-Backbone interact. energy: -0.684 local terms energy: -253.326510 where: bonds (distance) C4'-P energy: -26.256 bonds (distance) P-C4' energy: -55.924 flat angles C4'-P-C4' energy: -65.009 flat angles P-C4'-P energy: -28.869 tors. eta vs tors. theta energy: -77.269 Dist. restrs. and SS energy: 19.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -971.191004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.191004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.831434 (E_RNA) where: Base-Base interactions energy: -717.306 where: short stacking energy: -297.880 Base-Backbone interact. energy: -0.493 local terms energy: -268.032296 where: bonds (distance) C4'-P energy: -44.579 bonds (distance) P-C4' energy: -41.889 flat angles C4'-P-C4' energy: -56.755 flat angles P-C4'-P energy: -39.565 tors. eta vs tors. theta energy: -85.243 Dist. restrs. and SS energy: 14.640 (S_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: 273 Temperature: 1.300000 Total energy: -914.027890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.027890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.123452 (E_RNA) where: Base-Base interactions energy: -681.645 where: short stacking energy: -266.296 Base-Backbone interact. energy: -3.116 local terms energy: -249.362583 where: bonds (distance) C4'-P energy: -34.607 bonds (distance) P-C4' energy: -48.285 flat angles C4'-P-C4' energy: -60.320 flat angles P-C4'-P energy: -28.042 tors. eta vs tors. theta energy: -78.109 Dist. restrs. and SS energy: 20.096 (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: 6 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -869.652999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.652999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.815980 (E_RNA) where: Base-Base interactions energy: -637.487 where: short stacking energy: -254.024 Base-Backbone interact. energy: -1.450 local terms energy: -249.879153 where: bonds (distance) C4'-P energy: -40.776 bonds (distance) P-C4' energy: -56.007 flat angles C4'-P-C4' energy: -57.580 flat angles P-C4'-P energy: -22.501 tors. eta vs tors. theta energy: -73.016 Dist. restrs. and SS energy: 19.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -1107.333332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.333332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.898453 (E_RNA) where: Base-Base interactions energy: -809.443 where: short stacking energy: -320.225 Base-Backbone interact. energy: 5.891 local terms energy: -328.346035 where: bonds (distance) C4'-P energy: -61.212 bonds (distance) P-C4' energy: -64.103 flat angles C4'-P-C4' energy: -68.090 flat angles P-C4'-P energy: -44.337 tors. eta vs tors. theta energy: -90.603 Dist. restrs. and SS energy: 24.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -1117.535481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.535481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.003973 (E_RNA) where: Base-Base interactions energy: -819.795 where: short stacking energy: -330.892 Base-Backbone interact. energy: -0.812 local terms energy: -316.396438 where: bonds (distance) C4'-P energy: -64.757 bonds (distance) P-C4' energy: -63.676 flat angles C4'-P-C4' energy: -54.176 flat angles P-C4'-P energy: -44.141 tors. eta vs tors. theta energy: -89.646 Dist. restrs. and SS energy: 19.468 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -1076.414823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.414823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.590104 (E_RNA) where: Base-Base interactions energy: -796.538 where: short stacking energy: -317.087 Base-Backbone interact. energy: 6.286 local terms energy: -303.337883 where: bonds (distance) C4'-P energy: -58.907 bonds (distance) P-C4' energy: -55.514 flat angles C4'-P-C4' energy: -57.838 flat angles P-C4'-P energy: -45.008 tors. eta vs tors. theta energy: -86.072 Dist. restrs. and SS energy: 17.175 (S_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: 274 Temperature: 1.050000 Total energy: -1050.636697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.636697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.189384 (E_RNA) where: Base-Base interactions energy: -781.332 where: short stacking energy: -291.346 Base-Backbone interact. energy: 6.550 local terms energy: -292.407330 where: bonds (distance) C4'-P energy: -45.715 bonds (distance) P-C4' energy: -60.023 flat angles C4'-P-C4' energy: -66.305 flat angles P-C4'-P energy: -40.620 tors. eta vs tors. theta energy: -79.745 Dist. restrs. and SS energy: 16.553 (S_DIST_RNA) chem. 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: -1036.205446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.205446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.640246 (E_RNA) where: Base-Base interactions energy: -771.711 where: short stacking energy: -299.154 Base-Backbone interact. energy: 4.895 local terms energy: -289.824758 where: bonds (distance) C4'-P energy: -62.821 bonds (distance) P-C4' energy: -41.301 flat angles C4'-P-C4' energy: -57.339 flat angles P-C4'-P energy: -43.810 tors. eta vs tors. theta energy: -84.554 Dist. restrs. and SS energy: 20.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -1007.380172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.380172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.959693 (E_RNA) where: Base-Base interactions energy: -743.878 where: short stacking energy: -290.014 Base-Backbone interact. energy: 2.636 local terms energy: -277.717924 where: bonds (distance) C4'-P energy: -50.789 bonds (distance) P-C4' energy: -45.379 flat angles C4'-P-C4' energy: -54.004 flat angles P-C4'-P energy: -41.100 tors. eta vs tors. theta energy: -86.445 Dist. restrs. and SS energy: 11.580 (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: 1 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -985.619439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.619439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.427406 (E_RNA) where: Base-Base interactions energy: -709.777 where: short stacking energy: -288.939 Base-Backbone interact. energy: 0.594 local terms energy: -289.244002 where: bonds (distance) C4'-P energy: -53.446 bonds (distance) P-C4' energy: -56.850 flat angles C4'-P-C4' energy: -64.748 flat angles P-C4'-P energy: -35.269 tors. eta vs tors. theta energy: -78.932 Dist. restrs. and SS energy: 12.808 (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: 9 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -963.505323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.505323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.098334 (E_RNA) where: Base-Base interactions energy: -717.623 where: short stacking energy: -284.705 Base-Backbone interact. energy: 1.094 local terms energy: -261.569243 where: bonds (distance) C4'-P energy: -56.157 bonds (distance) P-C4' energy: -43.854 flat angles C4'-P-C4' energy: -47.076 flat angles P-C4'-P energy: -35.459 tors. eta vs tors. theta energy: -79.023 Dist. restrs. and SS energy: 14.593 (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: 274 Temperature: 1.300000 Total energy: -884.261710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.261710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.801227 (E_RNA) where: Base-Base interactions energy: -680.407 where: short stacking energy: -267.148 Base-Backbone interact. energy: 13.483 local terms energy: -237.877485 where: bonds (distance) C4'-P energy: -40.945 bonds (distance) P-C4' energy: -30.119 flat angles C4'-P-C4' energy: -56.750 flat angles P-C4'-P energy: -40.835 tors. eta vs tors. theta energy: -69.228 Dist. restrs. and SS energy: 20.540 (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: 3 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -917.812922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.812922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.461236 (E_RNA) where: Base-Base interactions energy: -686.845 where: short stacking energy: -259.665 Base-Backbone interact. energy: 5.453 local terms energy: -258.069123 where: bonds (distance) C4'-P energy: -43.309 bonds (distance) P-C4' energy: -49.939 flat angles C4'-P-C4' energy: -59.570 flat angles P-C4'-P energy: -29.634 tors. eta vs tors. theta energy: -75.617 Dist. restrs. and SS energy: 21.648 (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: 10 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -1110.379970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.379970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.842636 (E_RNA) where: Base-Base interactions energy: -812.666 where: short stacking energy: -324.648 Base-Backbone interact. energy: 4.645 local terms energy: -321.821043 where: bonds (distance) C4'-P energy: -58.197 bonds (distance) P-C4' energy: -62.304 flat angles C4'-P-C4' energy: -64.792 flat angles P-C4'-P energy: -41.185 tors. eta vs tors. theta energy: -95.344 Dist. restrs. and SS energy: 19.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -1111.421682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.421682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.453856 (E_RNA) where: Base-Base interactions energy: -810.368 where: short stacking energy: -333.574 Base-Backbone interact. energy: 4.962 local terms energy: -321.047985 where: bonds (distance) C4'-P energy: -50.571 bonds (distance) P-C4' energy: -53.715 flat angles C4'-P-C4' energy: -70.981 flat angles P-C4'-P energy: -51.018 tors. eta vs tors. theta energy: -94.763 Dist. restrs. and SS energy: 15.032 (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: 4 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -1078.073250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.073250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.574931 (E_RNA) where: Base-Base interactions energy: -799.866 where: short stacking energy: -315.162 Base-Backbone interact. energy: 2.280 local terms energy: -298.988503 where: bonds (distance) C4'-P energy: -42.767 bonds (distance) P-C4' energy: -57.371 flat angles C4'-P-C4' energy: -64.701 flat angles P-C4'-P energy: -42.335 tors. eta vs tors. theta energy: -91.814 Dist. restrs. and SS energy: 18.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -1084.543589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.543589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.780485 (E_RNA) where: Base-Base interactions energy: -791.176 where: short stacking energy: -322.533 Base-Backbone interact. energy: 5.678 local terms energy: -319.282114 where: bonds (distance) C4'-P energy: -52.126 bonds (distance) P-C4' energy: -55.276 flat angles C4'-P-C4' energy: -70.182 flat angles P-C4'-P energy: -46.676 tors. eta vs tors. theta energy: -95.023 Dist. restrs. and SS energy: 20.237 (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: 8 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -1022.030717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.030717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.374000 (E_RNA) where: Base-Base interactions energy: -751.987 where: short stacking energy: -282.221 Base-Backbone interact. energy: 6.845 local terms energy: -289.231866 where: bonds (distance) C4'-P energy: -52.853 bonds (distance) P-C4' energy: -54.025 flat angles C4'-P-C4' energy: -64.753 flat angles P-C4'-P energy: -38.150 tors. eta vs tors. theta energy: -79.451 Dist. restrs. and SS energy: 12.343 (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: 5 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -1012.902618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.902618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.906193 (E_RNA) where: Base-Base interactions energy: -758.670 where: short stacking energy: -310.234 Base-Backbone interact. energy: 4.579 local terms energy: -272.815282 where: bonds (distance) C4'-P energy: -50.117 bonds (distance) P-C4' energy: -48.899 flat angles C4'-P-C4' energy: -57.723 flat angles P-C4'-P energy: -28.738 tors. eta vs tors. theta energy: -87.339 Dist. restrs. and SS energy: 14.004 (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: 1 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -996.194559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.194559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.485117 (E_RNA) where: Base-Base interactions energy: -735.799 where: short stacking energy: -291.719 Base-Backbone interact. energy: 10.755 local terms energy: -287.441795 where: bonds (distance) C4'-P energy: -47.228 bonds (distance) P-C4' energy: -50.468 flat angles C4'-P-C4' energy: -67.613 flat angles P-C4'-P energy: -38.932 tors. eta vs tors. theta energy: -83.200 Dist. restrs. and SS energy: 16.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -934.128181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.128181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.043211 (E_RNA) where: Base-Base interactions energy: -706.021 where: short stacking energy: -265.282 Base-Backbone interact. energy: 2.968 local terms energy: -249.990173 where: bonds (distance) C4'-P energy: -36.523 bonds (distance) P-C4' energy: -48.026 flat angles C4'-P-C4' energy: -53.072 flat angles P-C4'-P energy: -41.247 tors. eta vs tors. theta energy: -71.122 Dist. restrs. and SS energy: 18.915 (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: 6 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -891.678066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.678066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.598485 (E_RNA) where: Base-Base interactions energy: -649.148 where: short stacking energy: -248.845 Base-Backbone interact. energy: -1.260 local terms energy: -258.190045 where: bonds (distance) C4'-P energy: -48.695 bonds (distance) P-C4' energy: -47.873 flat angles C4'-P-C4' energy: -58.487 flat angles P-C4'-P energy: -32.593 tors. eta vs tors. theta energy: -70.543 Dist. restrs. and SS energy: 16.920 (S_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: 275 Temperature: 1.350000 Total energy: -911.599703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.599703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.192306 (E_RNA) where: Base-Base interactions energy: -679.475 where: short stacking energy: -261.058 Base-Backbone interact. energy: 0.755 local terms energy: -255.472540 where: bonds (distance) C4'-P energy: -52.729 bonds (distance) P-C4' energy: -34.855 flat angles C4'-P-C4' energy: -58.229 flat angles P-C4'-P energy: -28.945 tors. eta vs tors. theta energy: -80.714 Dist. restrs. and SS energy: 22.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -1122.340182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.340182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.011383 (E_RNA) where: Base-Base interactions energy: -820.371 where: short stacking energy: -335.213 Base-Backbone interact. energy: 5.584 local terms energy: -325.224036 where: bonds (distance) C4'-P energy: -47.995 bonds (distance) P-C4' energy: -65.408 flat angles C4'-P-C4' energy: -71.368 flat angles P-C4'-P energy: -48.457 tors. eta vs tors. theta energy: -91.996 Dist. restrs. and SS energy: 17.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -1103.864340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.864340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.992992 (E_RNA) where: Base-Base interactions energy: -817.853 where: short stacking energy: -314.717 Base-Backbone interact. energy: 7.116 local terms energy: -316.255813 where: bonds (distance) C4'-P energy: -52.400 bonds (distance) P-C4' energy: -62.196 flat angles C4'-P-C4' energy: -68.703 flat angles P-C4'-P energy: -39.089 tors. eta vs tors. theta energy: -93.868 Dist. restrs. and SS energy: 23.129 (S_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: 276 Temperature: 1.000000 Total energy: -1073.021318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.021318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.663675 (E_RNA) where: Base-Base interactions energy: -785.900 where: short stacking energy: -317.782 Base-Backbone interact. energy: 1.211 local terms energy: -305.975204 where: bonds (distance) C4'-P energy: -47.075 bonds (distance) P-C4' energy: -59.732 flat angles C4'-P-C4' energy: -64.430 flat angles P-C4'-P energy: -39.825 tors. eta vs tors. theta energy: -94.913 Dist. restrs. and SS energy: 17.642 (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: 2 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -1076.929902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.929902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.612442 (E_RNA) where: Base-Base interactions energy: -784.505 where: short stacking energy: -315.802 Base-Backbone interact. energy: 4.866 local terms energy: -319.973830 where: bonds (distance) C4'-P energy: -57.411 bonds (distance) P-C4' energy: -55.895 flat angles C4'-P-C4' energy: -64.440 flat angles P-C4'-P energy: -48.166 tors. eta vs tors. theta energy: -94.062 Dist. restrs. and SS energy: 22.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -1021.188892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.188892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.533934 (E_RNA) where: Base-Base interactions energy: -743.466 where: short stacking energy: -280.630 Base-Backbone interact. energy: -2.393 local terms energy: -291.674995 where: bonds (distance) C4'-P energy: -62.017 bonds (distance) P-C4' energy: -49.758 flat angles C4'-P-C4' energy: -57.435 flat angles P-C4'-P energy: -40.706 tors. eta vs tors. theta energy: -81.759 Dist. restrs. and SS energy: 16.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -1005.424262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.424262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.494446 (E_RNA) where: Base-Base interactions energy: -761.957 where: short stacking energy: -304.326 Base-Backbone interact. energy: 4.980 local terms energy: -262.518109 where: bonds (distance) C4'-P energy: -44.833 bonds (distance) P-C4' energy: -40.789 flat angles C4'-P-C4' energy: -54.560 flat angles P-C4'-P energy: -40.899 tors. eta vs tors. theta energy: -81.438 Dist. restrs. and SS energy: 14.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -964.666663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.666663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.092540 (E_RNA) where: Base-Base interactions energy: -715.360 where: short stacking energy: -297.266 Base-Backbone interact. energy: -0.561 local terms energy: -264.171784 where: bonds (distance) C4'-P energy: -30.914 bonds (distance) P-C4' energy: -45.643 flat angles C4'-P-C4' energy: -63.181 flat angles P-C4'-P energy: -40.428 tors. eta vs tors. theta energy: -84.006 Dist. restrs. and SS energy: 15.426 (S_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: 276 Temperature: 1.250000 Total energy: -909.288681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.288681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.011659 (E_RNA) where: Base-Base interactions energy: -660.716 where: short stacking energy: -256.756 Base-Backbone interact. energy: 4.487 local terms energy: -270.782697 where: bonds (distance) C4'-P energy: -44.383 bonds (distance) P-C4' energy: -52.706 flat angles C4'-P-C4' energy: -60.139 flat angles P-C4'-P energy: -32.587 tors. eta vs tors. theta energy: -80.967 Dist. restrs. and SS energy: 17.723 (S_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: 276 Temperature: 1.300000 Total energy: -920.599239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.599239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.372205 (E_RNA) where: Base-Base interactions energy: -690.027 where: short stacking energy: -273.037 Base-Backbone interact. energy: -0.694 local terms energy: -250.651466 where: bonds (distance) C4'-P energy: -42.990 bonds (distance) P-C4' energy: -33.897 flat angles C4'-P-C4' energy: -59.086 flat angles P-C4'-P energy: -32.259 tors. eta vs tors. theta energy: -82.418 Dist. restrs. and SS energy: 20.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -870.314957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.314957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.498667 (E_RNA) where: Base-Base interactions energy: -657.076 where: short stacking energy: -249.721 Base-Backbone interact. energy: 3.031 local terms energy: -235.453665 where: bonds (distance) C4'-P energy: -46.501 bonds (distance) P-C4' energy: -41.015 flat angles C4'-P-C4' energy: -47.557 flat angles P-C4'-P energy: -34.668 tors. eta vs tors. theta energy: -65.713 Dist. restrs. and SS energy: 19.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -1123.694762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.694762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.802184 (E_RNA) where: Base-Base interactions energy: -810.566 where: short stacking energy: -329.052 Base-Backbone interact. energy: 5.636 local terms energy: -336.871793 where: bonds (distance) C4'-P energy: -60.721 bonds (distance) P-C4' energy: -64.252 flat angles C4'-P-C4' energy: -67.386 flat angles P-C4'-P energy: -50.146 tors. eta vs tors. theta energy: -94.368 Dist. restrs. and SS energy: 18.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -1094.014735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.014735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.343773 (E_RNA) where: Base-Base interactions energy: -808.568 where: short stacking energy: -333.948 Base-Backbone interact. energy: 4.346 local terms energy: -311.121829 where: bonds (distance) C4'-P energy: -52.958 bonds (distance) P-C4' energy: -54.758 flat angles C4'-P-C4' energy: -64.554 flat angles P-C4'-P energy: -44.694 tors. eta vs tors. theta energy: -94.158 Dist. restrs. and SS energy: 21.329 (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: 4 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -1077.354833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.354833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.916976 (E_RNA) where: Base-Base interactions energy: -793.476 where: short stacking energy: -320.437 Base-Backbone interact. energy: -1.409 local terms energy: -305.032182 where: bonds (distance) C4'-P energy: -50.504 bonds (distance) P-C4' energy: -58.321 flat angles C4'-P-C4' energy: -66.251 flat angles P-C4'-P energy: -38.559 tors. eta vs tors. theta energy: -91.397 Dist. restrs. and SS energy: 22.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -1080.954146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.954146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.376562 (E_RNA) where: Base-Base interactions energy: -788.223 where: short stacking energy: -302.940 Base-Backbone interact. energy: 4.549 local terms energy: -318.702032 where: bonds (distance) C4'-P energy: -51.578 bonds (distance) P-C4' energy: -62.241 flat angles C4'-P-C4' energy: -70.025 flat angles P-C4'-P energy: -46.261 tors. eta vs tors. theta energy: -88.597 Dist. restrs. and SS energy: 21.422 (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: 5 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -1041.300691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.300691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.196173 (E_RNA) where: Base-Base interactions energy: -757.462 where: short stacking energy: -303.075 Base-Backbone interact. energy: 4.779 local terms energy: -303.513603 where: bonds (distance) C4'-P energy: -45.727 bonds (distance) P-C4' energy: -63.790 flat angles C4'-P-C4' energy: -71.990 flat angles P-C4'-P energy: -38.677 tors. eta vs tors. theta energy: -83.329 Dist. restrs. and SS energy: 14.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -1025.140761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.140761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.209452 (E_RNA) where: Base-Base interactions energy: -748.387 where: short stacking energy: -288.400 Base-Backbone interact. energy: 6.331 local terms energy: -301.153185 where: bonds (distance) C4'-P energy: -44.914 bonds (distance) P-C4' energy: -47.306 flat angles C4'-P-C4' energy: -70.488 flat angles P-C4'-P energy: -50.818 tors. eta vs tors. theta energy: -87.629 Dist. restrs. and SS energy: 18.069 (S_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: 277 Temperature: 1.200000 Total energy: -1000.548823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.548823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.162118 (E_RNA) where: Base-Base interactions energy: -748.391 where: short stacking energy: -284.204 Base-Backbone interact. energy: 5.678 local terms energy: -277.448586 where: bonds (distance) C4'-P energy: -46.786 bonds (distance) P-C4' energy: -51.021 flat angles C4'-P-C4' energy: -60.060 flat angles P-C4'-P energy: -42.246 tors. eta vs tors. theta energy: -77.335 Dist. restrs. and SS energy: 19.613 (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: 3 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -922.267868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.267868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.010691 (E_RNA) where: Base-Base interactions energy: -696.921 where: short stacking energy: -275.945 Base-Backbone interact. energy: 2.722 local terms energy: -244.811063 where: bonds (distance) C4'-P energy: -32.524 bonds (distance) P-C4' energy: -56.389 flat angles C4'-P-C4' energy: -46.818 flat angles P-C4'-P energy: -33.288 tors. eta vs tors. theta energy: -75.791 Dist. restrs. and SS energy: 16.743 (S_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: 277 Temperature: 1.300000 Total energy: -880.427917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.427917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.053450 (E_RNA) where: Base-Base interactions energy: -666.357 where: short stacking energy: -252.116 Base-Backbone interact. energy: 4.704 local terms energy: -233.400501 where: bonds (distance) C4'-P energy: -45.106 bonds (distance) P-C4' energy: -45.425 flat angles C4'-P-C4' energy: -45.383 flat angles P-C4'-P energy: -31.872 tors. eta vs tors. theta energy: -65.614 Dist. restrs. and SS energy: 14.626 (S_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: 277 Temperature: 1.350000 Total energy: -852.823338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.823338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.414936 (E_RNA) where: Base-Base interactions energy: -624.711 where: short stacking energy: -229.208 Base-Backbone interact. energy: -1.661 local terms energy: -239.042537 where: bonds (distance) C4'-P energy: -38.810 bonds (distance) P-C4' energy: -56.326 flat angles C4'-P-C4' energy: -55.239 flat angles P-C4'-P energy: -26.198 tors. eta vs tors. theta energy: -62.470 Dist. restrs. and SS energy: 12.592 (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: 10 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -1111.530670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.530670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.129605 (E_RNA) where: Base-Base interactions energy: -803.940 where: short stacking energy: -315.610 Base-Backbone interact. energy: 5.563 local terms energy: -332.752335 where: bonds (distance) C4'-P energy: -62.793 bonds (distance) P-C4' energy: -57.436 flat angles C4'-P-C4' energy: -65.071 flat angles P-C4'-P energy: -50.838 tors. eta vs tors. theta energy: -96.614 Dist. restrs. and SS energy: 19.599 (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: 7 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -1107.773654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.773654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.571016 (E_RNA) where: Base-Base interactions energy: -804.362 where: short stacking energy: -316.366 Base-Backbone interact. energy: 10.687 local terms energy: -331.896128 where: bonds (distance) C4'-P energy: -60.195 bonds (distance) P-C4' energy: -63.135 flat angles C4'-P-C4' energy: -67.509 flat angles P-C4'-P energy: -43.209 tors. eta vs tors. theta energy: -97.849 Dist. restrs. and SS energy: 17.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -1085.670630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.670630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.950359 (E_RNA) where: Base-Base interactions energy: -806.822 where: short stacking energy: -313.600 Base-Backbone interact. energy: 3.662 local terms energy: -306.790628 where: bonds (distance) C4'-P energy: -60.044 bonds (distance) P-C4' energy: -57.819 flat angles C4'-P-C4' energy: -63.881 flat angles P-C4'-P energy: -40.271 tors. eta vs tors. theta energy: -84.776 Dist. restrs. and SS energy: 24.280 (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: 278 Temperature: 1.050000 Total energy: -1065.449070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.449070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.905662 (E_RNA) where: Base-Base interactions energy: -784.370 where: short stacking energy: -307.791 Base-Backbone interact. energy: 5.318 local terms energy: -306.853483 where: bonds (distance) C4'-P energy: -42.213 bonds (distance) P-C4' energy: -56.514 flat angles C4'-P-C4' energy: -65.971 flat angles P-C4'-P energy: -45.479 tors. eta vs tors. theta energy: -96.677 Dist. restrs. and SS energy: 20.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -1030.341796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.341796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.972486 (E_RNA) where: Base-Base interactions energy: -732.615 where: short stacking energy: -300.211 Base-Backbone interact. energy: -1.086 local terms energy: -309.272029 where: bonds (distance) C4'-P energy: -55.593 bonds (distance) P-C4' energy: -55.145 flat angles C4'-P-C4' energy: -62.398 flat angles P-C4'-P energy: -43.837 tors. eta vs tors. theta energy: -92.300 Dist. restrs. and SS energy: 12.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -1017.194280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.194280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.746211 (E_RNA) where: Base-Base interactions energy: -744.519 where: short stacking energy: -293.950 Base-Backbone interact. energy: 6.686 local terms energy: -294.913367 where: bonds (distance) C4'-P energy: -53.600 bonds (distance) P-C4' energy: -46.429 flat angles C4'-P-C4' energy: -60.277 flat angles P-C4'-P energy: -46.015 tors. eta vs tors. theta energy: -88.592 Dist. restrs. and SS energy: 15.552 (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: 1 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -1007.037284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.037284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.160038 (E_RNA) where: Base-Base interactions energy: -742.586 where: short stacking energy: -288.356 Base-Backbone interact. energy: 4.679 local terms energy: -287.252507 where: bonds (distance) C4'-P energy: -51.455 bonds (distance) P-C4' energy: -49.259 flat angles C4'-P-C4' energy: -62.049 flat angles P-C4'-P energy: -41.961 tors. eta vs tors. theta energy: -82.529 Dist. restrs. and SS energy: 18.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -971.298693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.298693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.977122 (E_RNA) where: Base-Base interactions energy: -732.346 where: short stacking energy: -279.898 Base-Backbone interact. energy: 4.143 local terms energy: -261.773698 where: bonds (distance) C4'-P energy: -38.126 bonds (distance) P-C4' energy: -51.544 flat angles C4'-P-C4' energy: -56.696 flat angles P-C4'-P energy: -32.334 tors. eta vs tors. theta energy: -83.073 Dist. restrs. and SS energy: 18.678 (S_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: 278 Temperature: 1.300000 Total energy: -902.718151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.718151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.724835 (E_RNA) where: Base-Base interactions energy: -639.002 where: short stacking energy: -270.673 Base-Backbone interact. energy: -0.603 local terms energy: -274.120102 where: bonds (distance) C4'-P energy: -53.215 bonds (distance) P-C4' energy: -49.961 flat angles C4'-P-C4' energy: -41.135 flat angles P-C4'-P energy: -50.817 tors. eta vs tors. theta energy: -78.993 Dist. restrs. and SS energy: 11.007 (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: 6 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -865.950797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.950797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.303912 (E_RNA) where: Base-Base interactions energy: -636.428 where: short stacking energy: -249.247 Base-Backbone interact. energy: 6.143 local terms energy: -251.018470 where: bonds (distance) C4'-P energy: -42.003 bonds (distance) P-C4' energy: -52.749 flat angles C4'-P-C4' energy: -53.975 flat angles P-C4'-P energy: -33.106 tors. eta vs tors. theta energy: -69.186 Dist. restrs. and SS energy: 15.353 (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: 10 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -1116.877794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.877794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.407674 (E_RNA) where: Base-Base interactions energy: -823.266 where: short stacking energy: -334.639 Base-Backbone interact. energy: 5.526 local terms energy: -316.667365 where: bonds (distance) C4'-P energy: -50.881 bonds (distance) P-C4' energy: -55.083 flat angles C4'-P-C4' energy: -62.797 flat angles P-C4'-P energy: -51.461 tors. eta vs tors. theta energy: -96.445 Dist. restrs. and SS energy: 17.530 (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: 7 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -1098.307521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.307521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.076972 (E_RNA) where: Base-Base interactions energy: -791.148 where: short stacking energy: -320.571 Base-Backbone interact. energy: 4.381 local terms energy: -326.310681 where: bonds (distance) C4'-P energy: -58.333 bonds (distance) P-C4' energy: -61.260 flat angles C4'-P-C4' energy: -66.674 flat angles P-C4'-P energy: -45.916 tors. eta vs tors. theta energy: -94.127 Dist. restrs. and SS energy: 14.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -1086.185272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.185272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.760503 (E_RNA) where: Base-Base interactions energy: -788.660 where: short stacking energy: -312.039 Base-Backbone interact. energy: 0.341 local terms energy: -320.441420 where: bonds (distance) C4'-P energy: -60.473 bonds (distance) P-C4' energy: -54.243 flat angles C4'-P-C4' energy: -67.570 flat angles P-C4'-P energy: -48.516 tors. eta vs tors. theta energy: -89.639 Dist. restrs. and SS energy: 22.575 (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: 2 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -1076.988538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.988538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.390747 (E_RNA) where: Base-Base interactions energy: -789.677 where: short stacking energy: -311.809 Base-Backbone interact. energy: 6.352 local terms energy: -310.066011 where: bonds (distance) C4'-P energy: -52.429 bonds (distance) P-C4' energy: -65.253 flat angles C4'-P-C4' energy: -56.247 flat angles P-C4'-P energy: -46.021 tors. eta vs tors. theta energy: -90.116 Dist. restrs. and SS energy: 16.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -1043.052182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.052182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.214595 (E_RNA) where: Base-Base interactions energy: -748.840 where: short stacking energy: -297.775 Base-Backbone interact. energy: 0.226 local terms energy: -306.600503 where: bonds (distance) C4'-P energy: -58.782 bonds (distance) P-C4' energy: -56.268 flat angles C4'-P-C4' energy: -64.739 flat angles P-C4'-P energy: -41.309 tors. eta vs tors. theta energy: -85.502 Dist. restrs. and SS energy: 12.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -1026.741389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.741389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.859093 (E_RNA) where: Base-Base interactions energy: -749.253 where: short stacking energy: -301.119 Base-Backbone interact. energy: -0.081 local terms energy: -293.525118 where: bonds (distance) C4'-P energy: -42.491 bonds (distance) P-C4' energy: -50.840 flat angles C4'-P-C4' energy: -61.549 flat angles P-C4'-P energy: -47.809 tors. eta vs tors. theta energy: -90.835 Dist. restrs. and SS energy: 16.118 (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: 1 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -982.226895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.226895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.283788 (E_RNA) where: Base-Base interactions energy: -739.964 where: short stacking energy: -297.796 Base-Backbone interact. energy: 3.957 local terms energy: -263.277069 where: bonds (distance) C4'-P energy: -23.538 bonds (distance) P-C4' energy: -52.747 flat angles C4'-P-C4' energy: -67.663 flat angles P-C4'-P energy: -38.332 tors. eta vs tors. theta energy: -80.997 Dist. restrs. and SS energy: 17.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -957.679574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.679574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.895641 (E_RNA) where: Base-Base interactions energy: -713.033 where: short stacking energy: -283.895 Base-Backbone interact. energy: -1.592 local terms energy: -261.270212 where: bonds (distance) C4'-P energy: -42.769 bonds (distance) P-C4' energy: -56.498 flat angles C4'-P-C4' energy: -63.049 flat angles P-C4'-P energy: -21.233 tors. eta vs tors. theta energy: -77.721 Dist. restrs. and SS energy: 18.216 (S_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: 279 Temperature: 1.300000 Total energy: -897.493150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.493150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.295287 (E_RNA) where: Base-Base interactions energy: -659.351 where: short stacking energy: -246.157 Base-Backbone interact. energy: -0.104 local terms energy: -253.840419 where: bonds (distance) C4'-P energy: -43.746 bonds (distance) P-C4' energy: -48.022 flat angles C4'-P-C4' energy: -60.973 flat angles P-C4'-P energy: -34.517 tors. eta vs tors. theta energy: -66.582 Dist. restrs. and SS energy: 15.802 (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: 6 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -900.477148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.477148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.902939 (E_RNA) where: Base-Base interactions energy: -665.357 where: short stacking energy: -269.075 Base-Backbone interact. energy: -0.626 local terms energy: -251.919844 where: bonds (distance) C4'-P energy: -36.373 bonds (distance) P-C4' energy: -44.920 flat angles C4'-P-C4' energy: -57.394 flat angles P-C4'-P energy: -31.436 tors. eta vs tors. theta energy: -81.797 Dist. restrs. and SS energy: 17.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -1114.392546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.392546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.062200 (E_RNA) where: Base-Base interactions energy: -809.524 where: short stacking energy: -331.110 Base-Backbone interact. energy: 1.384 local terms energy: -322.922079 where: bonds (distance) C4'-P energy: -49.847 bonds (distance) P-C4' energy: -53.790 flat angles C4'-P-C4' energy: -71.892 flat angles P-C4'-P energy: -48.700 tors. eta vs tors. theta energy: -98.692 Dist. restrs. and SS energy: 16.670 (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: 10 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -1119.225805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.225805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.899637 (E_RNA) where: Base-Base interactions energy: -822.200 where: short stacking energy: -322.588 Base-Backbone interact. energy: 6.136 local terms energy: -321.836434 where: bonds (distance) C4'-P energy: -59.028 bonds (distance) P-C4' energy: -56.899 flat angles C4'-P-C4' energy: -60.468 flat angles P-C4'-P energy: -44.256 tors. eta vs tors. theta energy: -101.185 Dist. restrs. and SS energy: 18.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -1088.486079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.486079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.590195 (E_RNA) where: Base-Base interactions energy: -813.465 where: short stacking energy: -328.597 Base-Backbone interact. energy: 5.347 local terms energy: -299.471598 where: bonds (distance) C4'-P energy: -56.194 bonds (distance) P-C4' energy: -46.069 flat angles C4'-P-C4' energy: -64.167 flat angles P-C4'-P energy: -38.911 tors. eta vs tors. theta energy: -94.131 Dist. restrs. and SS energy: 19.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -1051.755642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.755642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.894841 (E_RNA) where: Base-Base interactions energy: -784.906 where: short stacking energy: -308.860 Base-Backbone interact. energy: 0.092 local terms energy: -289.081517 where: bonds (distance) C4'-P energy: -42.302 bonds (distance) P-C4' energy: -58.309 flat angles C4'-P-C4' energy: -60.460 flat angles P-C4'-P energy: -37.500 tors. eta vs tors. theta energy: -90.511 Dist. restrs. and SS energy: 22.139 (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: 8 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -1052.119015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.119015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.990430 (E_RNA) where: Base-Base interactions energy: -767.275 where: short stacking energy: -307.038 Base-Backbone interact. energy: -0.256 local terms energy: -300.459470 where: bonds (distance) C4'-P energy: -54.064 bonds (distance) P-C4' energy: -55.281 flat angles C4'-P-C4' energy: -66.044 flat angles P-C4'-P energy: -33.631 tors. eta vs tors. theta energy: -91.440 Dist. restrs. and SS energy: 15.871 (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: 5 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -1035.222093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.222093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.995195 (E_RNA) where: Base-Base interactions energy: -756.102 where: short stacking energy: -308.543 Base-Backbone interact. energy: -2.401 local terms energy: -291.492566 where: bonds (distance) C4'-P energy: -53.850 bonds (distance) P-C4' energy: -51.760 flat angles C4'-P-C4' energy: -59.847 flat angles P-C4'-P energy: -34.300 tors. eta vs tors. theta energy: -91.735 Dist. restrs. and SS energy: 14.773 (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: 3 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -982.698666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.698666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.807686 (E_RNA) where: Base-Base interactions energy: -736.197 where: short stacking energy: -293.097 Base-Backbone interact. energy: -0.543 local terms energy: -265.067479 where: bonds (distance) C4'-P energy: -52.582 bonds (distance) P-C4' energy: -48.710 flat angles C4'-P-C4' energy: -45.399 flat angles P-C4'-P energy: -31.340 tors. eta vs tors. theta energy: -87.036 Dist. restrs. and SS energy: 19.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -970.300305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.300305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.886498 (E_RNA) where: Base-Base interactions energy: -717.373 where: short stacking energy: -283.435 Base-Backbone interact. energy: -0.816 local terms energy: -264.697955 where: bonds (distance) C4'-P energy: -43.872 bonds (distance) P-C4' energy: -40.643 flat angles C4'-P-C4' energy: -54.788 flat angles P-C4'-P energy: -38.507 tors. eta vs tors. theta energy: -86.888 Dist. restrs. and SS energy: 12.586 (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: 9 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -899.147890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.147890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.806972 (E_RNA) where: Base-Base interactions energy: -670.629 where: short stacking energy: -252.624 Base-Backbone interact. energy: 5.227 local terms energy: -249.405122 where: bonds (distance) C4'-P energy: -50.538 bonds (distance) P-C4' energy: -51.018 flat angles C4'-P-C4' energy: -53.129 flat angles P-C4'-P energy: -32.882 tors. eta vs tors. theta energy: -61.838 Dist. restrs. and SS energy: 15.659 (S_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: 280 Temperature: 1.350000 Total energy: -853.327478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.327478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.490587 (E_RNA) where: Base-Base interactions energy: -618.463 where: short stacking energy: -239.677 Base-Backbone interact. energy: -1.082 local terms energy: -251.945112 where: bonds (distance) C4'-P energy: -45.719 bonds (distance) P-C4' energy: -44.834 flat angles C4'-P-C4' energy: -58.628 flat angles P-C4'-P energy: -34.000 tors. eta vs tors. theta energy: -68.763 Dist. restrs. and SS energy: 18.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -1103.987844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.987844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.157542 (E_RNA) where: Base-Base interactions energy: -796.255 where: short stacking energy: -320.924 Base-Backbone interact. energy: 4.495 local terms energy: -329.397707 where: bonds (distance) C4'-P energy: -50.625 bonds (distance) P-C4' energy: -67.868 flat angles C4'-P-C4' energy: -73.048 flat angles P-C4'-P energy: -48.294 tors. eta vs tors. theta energy: -89.563 Dist. restrs. and SS energy: 17.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -1106.082668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.082668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.888587 (E_RNA) where: Base-Base interactions energy: -812.980 where: short stacking energy: -320.357 Base-Backbone interact. energy: 6.890 local terms energy: -321.799218 where: bonds (distance) C4'-P energy: -56.551 bonds (distance) P-C4' energy: -56.885 flat angles C4'-P-C4' energy: -66.178 flat angles P-C4'-P energy: -45.144 tors. eta vs tors. theta energy: -97.041 Dist. restrs. and SS energy: 21.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -1062.185127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.185127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.376477 (E_RNA) where: Base-Base interactions energy: -784.486 where: short stacking energy: -326.272 Base-Backbone interact. energy: 5.369 local terms energy: -303.258682 where: bonds (distance) C4'-P energy: -48.205 bonds (distance) P-C4' energy: -49.714 flat angles C4'-P-C4' energy: -64.789 flat angles P-C4'-P energy: -46.428 tors. eta vs tors. theta energy: -94.122 Dist. restrs. and SS energy: 20.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -1073.157746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.157746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.472147 (E_RNA) where: Base-Base interactions energy: -788.471 where: short stacking energy: -305.920 Base-Backbone interact. energy: -1.114 local terms energy: -305.886936 where: bonds (distance) C4'-P energy: -48.298 bonds (distance) P-C4' energy: -63.430 flat angles C4'-P-C4' energy: -59.008 flat angles P-C4'-P energy: -44.147 tors. eta vs tors. theta energy: -91.004 Dist. restrs. and SS energy: 22.314 (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: 8 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -1047.682982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.682982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.679914 (E_RNA) where: Base-Base interactions energy: -742.665 where: short stacking energy: -300.692 Base-Backbone interact. energy: -1.059 local terms energy: -320.955194 where: bonds (distance) C4'-P energy: -55.231 bonds (distance) P-C4' energy: -60.477 flat angles C4'-P-C4' energy: -65.213 flat angles P-C4'-P energy: -51.386 tors. eta vs tors. theta energy: -88.648 Dist. restrs. and SS energy: 16.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -1043.662607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.662607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.068855 (E_RNA) where: Base-Base interactions energy: -764.362 where: short stacking energy: -309.066 Base-Backbone interact. energy: -1.236 local terms energy: -295.470235 where: bonds (distance) C4'-P energy: -49.204 bonds (distance) P-C4' energy: -55.077 flat angles C4'-P-C4' energy: -62.648 flat angles P-C4'-P energy: -34.438 tors. eta vs tors. theta energy: -94.103 Dist. restrs. and SS energy: 17.406 (S_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: 281 Temperature: 1.200000 Total energy: -988.755489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.755489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.516562 (E_RNA) where: Base-Base interactions energy: -739.742 where: short stacking energy: -287.132 Base-Backbone interact. energy: -1.329 local terms energy: -266.445568 where: bonds (distance) C4'-P energy: -50.408 bonds (distance) P-C4' energy: -54.319 flat angles C4'-P-C4' energy: -52.000 flat angles P-C4'-P energy: -27.851 tors. eta vs tors. theta energy: -81.867 Dist. restrs. and SS energy: 18.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -938.045639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.045639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.121065 (E_RNA) where: Base-Base interactions energy: -685.596 where: short stacking energy: -262.936 Base-Backbone interact. energy: 2.369 local terms energy: -268.893863 where: bonds (distance) C4'-P energy: -54.633 bonds (distance) P-C4' energy: -41.043 flat angles C4'-P-C4' energy: -57.796 flat angles P-C4'-P energy: -34.703 tors. eta vs tors. theta energy: -80.718 Dist. restrs. and SS energy: 14.075 (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: 9 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -891.421955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.421955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.375418 (E_RNA) where: Base-Base interactions energy: -677.327 where: short stacking energy: -263.630 Base-Backbone interact. energy: -1.118 local terms energy: -230.930345 where: bonds (distance) C4'-P energy: -37.779 bonds (distance) P-C4' energy: -36.992 flat angles C4'-P-C4' energy: -52.184 flat angles P-C4'-P energy: -32.364 tors. eta vs tors. theta energy: -71.612 Dist. restrs. and SS energy: 17.953 (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: 6 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -851.063452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.063452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.159762 (E_RNA) where: Base-Base interactions energy: -631.124 where: short stacking energy: -238.040 Base-Backbone interact. energy: 1.115 local terms energy: -234.150418 where: bonds (distance) C4'-P energy: -38.401 bonds (distance) P-C4' energy: -62.679 flat angles C4'-P-C4' energy: -40.842 flat angles P-C4'-P energy: -28.639 tors. eta vs tors. theta energy: -63.590 Dist. restrs. and SS energy: 13.096 (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: 10 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -1117.449610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.449610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.924300 (E_RNA) where: Base-Base interactions energy: -814.205 where: short stacking energy: -330.164 Base-Backbone interact. energy: 3.770 local terms energy: -327.489650 where: bonds (distance) C4'-P energy: -63.066 bonds (distance) P-C4' energy: -58.971 flat angles C4'-P-C4' energy: -66.651 flat angles P-C4'-P energy: -44.968 tors. eta vs tors. theta energy: -93.835 Dist. restrs. and SS energy: 20.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -1108.767134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.767134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.402550 (E_RNA) where: Base-Base interactions energy: -802.854 where: short stacking energy: -333.370 Base-Backbone interact. energy: -0.062 local terms energy: -322.485975 where: bonds (distance) C4'-P energy: -56.651 bonds (distance) P-C4' energy: -57.905 flat angles C4'-P-C4' energy: -71.760 flat angles P-C4'-P energy: -36.802 tors. eta vs tors. theta energy: -99.369 Dist. restrs. and SS energy: 16.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -1092.795862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.795862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.467115 (E_RNA) where: Base-Base interactions energy: -786.415 where: short stacking energy: -322.327 Base-Backbone interact. energy: -0.483 local terms energy: -327.568798 where: bonds (distance) C4'-P energy: -63.473 bonds (distance) P-C4' energy: -58.828 flat angles C4'-P-C4' energy: -71.584 flat angles P-C4'-P energy: -38.398 tors. eta vs tors. theta energy: -95.286 Dist. restrs. and SS energy: 21.671 (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: 2 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -1052.592304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.592304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.794112 (E_RNA) where: Base-Base interactions energy: -767.405 where: short stacking energy: -305.821 Base-Backbone interact. energy: 5.986 local terms energy: -311.374768 where: bonds (distance) C4'-P energy: -61.077 bonds (distance) P-C4' energy: -60.297 flat angles C4'-P-C4' energy: -54.885 flat angles P-C4'-P energy: -44.919 tors. eta vs tors. theta energy: -90.197 Dist. restrs. and SS energy: 20.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -1049.367976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.367976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.773939 (E_RNA) where: Base-Base interactions energy: -777.482 where: short stacking energy: -313.565 Base-Backbone interact. energy: 5.386 local terms energy: -291.677932 where: bonds (distance) C4'-P energy: -40.590 bonds (distance) P-C4' energy: -57.097 flat angles C4'-P-C4' energy: -64.226 flat angles P-C4'-P energy: -38.721 tors. eta vs tors. theta energy: -91.044 Dist. restrs. and SS energy: 14.406 (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: 8 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -1018.578144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.578144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.552668 (E_RNA) where: Base-Base interactions energy: -739.234 where: short stacking energy: -295.114 Base-Backbone interact. energy: -0.010 local terms energy: -292.308430 where: bonds (distance) C4'-P energy: -55.439 bonds (distance) P-C4' energy: -44.164 flat angles C4'-P-C4' energy: -61.585 flat angles P-C4'-P energy: -46.262 tors. eta vs tors. theta energy: -84.859 Dist. restrs. and SS energy: 12.975 (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: 282 Temperature: 1.200000 Total energy: -1004.914904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.914904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.716143 (E_RNA) where: Base-Base interactions energy: -737.734 where: short stacking energy: -295.932 Base-Backbone interact. energy: -1.204 local terms energy: -282.778402 where: bonds (distance) C4'-P energy: -58.675 bonds (distance) P-C4' energy: -36.866 flat angles C4'-P-C4' energy: -59.693 flat angles P-C4'-P energy: -40.441 tors. eta vs tors. theta energy: -87.103 Dist. restrs. and SS energy: 16.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -935.896522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.896522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.373259 (E_RNA) where: Base-Base interactions energy: -692.184 where: short stacking energy: -273.331 Base-Backbone interact. energy: 5.413 local terms energy: -263.601779 where: bonds (distance) C4'-P energy: -42.357 bonds (distance) P-C4' energy: -49.520 flat angles C4'-P-C4' energy: -54.426 flat angles P-C4'-P energy: -38.883 tors. eta vs tors. theta energy: -78.415 Dist. restrs. and SS energy: 14.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -898.702249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.702249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.966539 (E_RNA) where: Base-Base interactions energy: -678.120 where: short stacking energy: -257.227 Base-Backbone interact. energy: -0.022 local terms energy: -237.825046 where: bonds (distance) C4'-P energy: -36.996 bonds (distance) P-C4' energy: -53.606 flat angles C4'-P-C4' energy: -49.754 flat angles P-C4'-P energy: -33.778 tors. eta vs tors. theta energy: -63.691 Dist. restrs. and SS energy: 17.264 (S_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: 282 Temperature: 1.350000 Total energy: -793.115426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.115426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.665091 (E_RNA) where: Base-Base interactions energy: -572.143 where: short stacking energy: -221.002 Base-Backbone interact. energy: 3.513 local terms energy: -238.035378 where: bonds (distance) C4'-P energy: -54.598 bonds (distance) P-C4' energy: -46.009 flat angles C4'-P-C4' energy: -49.491 flat angles P-C4'-P energy: -30.924 tors. eta vs tors. theta energy: -57.014 Dist. restrs. and SS energy: 13.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -1111.822553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.822553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.507416 (E_RNA) where: Base-Base interactions energy: -817.252 where: short stacking energy: -334.768 Base-Backbone interact. energy: 5.328 local terms energy: -319.582882 where: bonds (distance) C4'-P energy: -57.127 bonds (distance) P-C4' energy: -56.640 flat angles C4'-P-C4' energy: -62.533 flat angles P-C4'-P energy: -45.575 tors. eta vs tors. theta energy: -97.708 Dist. restrs. and SS energy: 19.685 (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: 4 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -1103.664516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.664516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.297656 (E_RNA) where: Base-Base interactions energy: -805.919 where: short stacking energy: -327.630 Base-Backbone interact. energy: -1.262 local terms energy: -318.116893 where: bonds (distance) C4'-P energy: -55.183 bonds (distance) P-C4' energy: -55.839 flat angles C4'-P-C4' energy: -66.554 flat angles P-C4'-P energy: -48.451 tors. eta vs tors. theta energy: -92.090 Dist. restrs. and SS energy: 21.633 (S_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: 283 Temperature: 1.000000 Total energy: -1086.799996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.799996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.120989 (E_RNA) where: Base-Base interactions energy: -796.301 where: short stacking energy: -314.257 Base-Backbone interact. energy: 5.759 local terms energy: -309.578763 where: bonds (distance) C4'-P energy: -54.320 bonds (distance) P-C4' energy: -53.988 flat angles C4'-P-C4' energy: -64.930 flat angles P-C4'-P energy: -48.536 tors. eta vs tors. theta energy: -87.805 Dist. restrs. and SS energy: 13.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -1069.258996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.258996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.320568 (E_RNA) where: Base-Base interactions energy: -800.857 where: short stacking energy: -315.714 Base-Backbone interact. energy: 5.329 local terms energy: -294.792374 where: bonds (distance) C4'-P energy: -50.566 bonds (distance) P-C4' energy: -50.278 flat angles C4'-P-C4' energy: -63.750 flat angles P-C4'-P energy: -36.469 tors. eta vs tors. theta energy: -93.729 Dist. restrs. and SS energy: 21.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -1036.762360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.762360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.107493 (E_RNA) where: Base-Base interactions energy: -761.919 where: short stacking energy: -308.286 Base-Backbone interact. energy: -0.853 local terms energy: -289.335401 where: bonds (distance) C4'-P energy: -43.960 bonds (distance) P-C4' energy: -60.516 flat angles C4'-P-C4' energy: -61.023 flat angles P-C4'-P energy: -36.959 tors. eta vs tors. theta energy: -86.878 Dist. restrs. and SS energy: 15.345 (S_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: 283 Temperature: 1.150000 Total energy: -986.638520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.638520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.439051 (E_RNA) where: Base-Base interactions energy: -716.080 where: short stacking energy: -288.957 Base-Backbone interact. energy: -0.870 local terms energy: -286.489554 where: bonds (distance) C4'-P energy: -58.912 bonds (distance) P-C4' energy: -54.632 flat angles C4'-P-C4' energy: -52.633 flat angles P-C4'-P energy: -43.120 tors. eta vs tors. theta energy: -77.192 Dist. restrs. and SS energy: 16.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -1001.496926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.496926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.973856 (E_RNA) where: Base-Base interactions energy: -744.305 where: short stacking energy: -300.447 Base-Backbone interact. energy: 7.344 local terms energy: -279.012858 where: bonds (distance) C4'-P energy: -52.604 bonds (distance) P-C4' energy: -40.297 flat angles C4'-P-C4' energy: -54.591 flat angles P-C4'-P energy: -42.513 tors. eta vs tors. theta energy: -89.010 Dist. restrs. and SS energy: 14.477 (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: 1 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -926.586547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.586547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.142597 (E_RNA) where: Base-Base interactions energy: -671.188 where: short stacking energy: -254.777 Base-Backbone interact. energy: 0.844 local terms energy: -268.798321 where: bonds (distance) C4'-P energy: -41.824 bonds (distance) P-C4' energy: -58.821 flat angles C4'-P-C4' energy: -62.690 flat angles P-C4'-P energy: -30.913 tors. eta vs tors. theta energy: -74.550 Dist. restrs. and SS energy: 12.556 (S_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: 283 Temperature: 1.300000 Total energy: -897.419858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.419858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.389374 (E_RNA) where: Base-Base interactions energy: -664.298 where: short stacking energy: -256.494 Base-Backbone interact. energy: 0.019 local terms energy: -251.110668 where: bonds (distance) C4'-P energy: -44.446 bonds (distance) P-C4' energy: -47.579 flat angles C4'-P-C4' energy: -54.230 flat angles P-C4'-P energy: -35.488 tors. eta vs tors. theta energy: -69.367 Dist. restrs. and SS energy: 17.970 (S_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: 283 Temperature: 1.350000 Total energy: -766.875881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.875881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.473482 (E_RNA) where: Base-Base interactions energy: -571.747 where: short stacking energy: -212.578 Base-Backbone interact. energy: 4.163 local terms energy: -216.890159 where: bonds (distance) C4'-P energy: -44.711 bonds (distance) P-C4' energy: -35.973 flat angles C4'-P-C4' energy: -53.553 flat angles P-C4'-P energy: -30.116 tors. eta vs tors. theta energy: -52.537 Dist. restrs. and SS energy: 17.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -1113.291665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.291665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.208887 (E_RNA) where: Base-Base interactions energy: -806.132 where: short stacking energy: -331.851 Base-Backbone interact. energy: 5.326 local terms energy: -332.403741 where: bonds (distance) C4'-P energy: -56.069 bonds (distance) P-C4' energy: -56.592 flat angles C4'-P-C4' energy: -74.468 flat angles P-C4'-P energy: -48.940 tors. eta vs tors. theta energy: -96.335 Dist. restrs. and SS energy: 19.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -1112.390458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.390458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.327769 (E_RNA) where: Base-Base interactions energy: -822.626 where: short stacking energy: -332.092 Base-Backbone interact. energy: 2.467 local terms energy: -311.168408 where: bonds (distance) C4'-P energy: -54.227 bonds (distance) P-C4' energy: -53.519 flat angles C4'-P-C4' energy: -64.891 flat angles P-C4'-P energy: -44.854 tors. eta vs tors. theta energy: -93.677 Dist. restrs. and SS energy: 18.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -1076.997827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.997827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.281289 (E_RNA) where: Base-Base interactions energy: -782.380 where: short stacking energy: -305.403 Base-Backbone interact. energy: 5.251 local terms energy: -322.152527 where: bonds (distance) C4'-P energy: -54.681 bonds (distance) P-C4' energy: -62.078 flat angles C4'-P-C4' energy: -62.551 flat angles P-C4'-P energy: -47.942 tors. eta vs tors. theta energy: -94.900 Dist. restrs. and SS energy: 22.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -1059.354588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.354588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.083680 (E_RNA) where: Base-Base interactions energy: -763.309 where: short stacking energy: -304.253 Base-Backbone interact. energy: 3.574 local terms energy: -316.349267 where: bonds (distance) C4'-P energy: -51.683 bonds (distance) P-C4' energy: -63.480 flat angles C4'-P-C4' energy: -63.379 flat angles P-C4'-P energy: -49.403 tors. eta vs tors. theta energy: -88.404 Dist. restrs. and SS energy: 16.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -1034.029586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.029586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.533664 (E_RNA) where: Base-Base interactions energy: -763.963 where: short stacking energy: -313.226 Base-Backbone interact. energy: -1.343 local terms energy: -284.228258 where: bonds (distance) C4'-P energy: -46.214 bonds (distance) P-C4' energy: -44.578 flat angles C4'-P-C4' energy: -66.451 flat angles P-C4'-P energy: -34.710 tors. eta vs tors. theta energy: -92.274 Dist. restrs. and SS energy: 15.504 (S_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: 284 Temperature: 1.150000 Total energy: -1012.801923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.801923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.879257 (E_RNA) where: Base-Base interactions energy: -751.934 where: short stacking energy: -297.312 Base-Backbone interact. energy: -1.467 local terms energy: -279.479085 where: bonds (distance) C4'-P energy: -49.799 bonds (distance) P-C4' energy: -48.565 flat angles C4'-P-C4' energy: -59.851 flat angles P-C4'-P energy: -34.538 tors. eta vs tors. theta energy: -86.726 Dist. restrs. and SS energy: 20.077 (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: 8 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -981.847736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.847736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.349947 (E_RNA) where: Base-Base interactions energy: -714.981 where: short stacking energy: -276.763 Base-Backbone interact. energy: 6.061 local terms energy: -287.429765 where: bonds (distance) C4'-P energy: -49.928 bonds (distance) P-C4' energy: -57.087 flat angles C4'-P-C4' energy: -64.275 flat angles P-C4'-P energy: -33.741 tors. eta vs tors. theta energy: -82.399 Dist. restrs. and SS energy: 14.502 (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: 1 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -951.854279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.854279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.705658 (E_RNA) where: Base-Base interactions energy: -717.654 where: short stacking energy: -288.123 Base-Backbone interact. energy: 6.629 local terms energy: -260.680966 where: bonds (distance) C4'-P energy: -45.408 bonds (distance) P-C4' energy: -40.145 flat angles C4'-P-C4' energy: -55.111 flat angles P-C4'-P energy: -39.403 tors. eta vs tors. theta energy: -80.614 Dist. restrs. and SS energy: 19.851 (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: 9 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -899.895043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.895043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.502657 (E_RNA) where: Base-Base interactions energy: -665.213 where: short stacking energy: -249.006 Base-Backbone interact. energy: 3.282 local terms energy: -257.571236 where: bonds (distance) C4'-P energy: -46.986 bonds (distance) P-C4' energy: -43.952 flat angles C4'-P-C4' energy: -49.431 flat angles P-C4'-P energy: -47.005 tors. eta vs tors. theta energy: -70.198 Dist. restrs. and SS energy: 19.608 (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: 6 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -804.570077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.570077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.354879 (E_RNA) where: Base-Base interactions energy: -606.681 where: short stacking energy: -220.261 Base-Backbone interact. energy: 0.437 local terms energy: -211.111273 where: bonds (distance) C4'-P energy: -44.190 bonds (distance) P-C4' energy: -29.939 flat angles C4'-P-C4' energy: -43.075 flat angles P-C4'-P energy: -34.036 tors. eta vs tors. theta energy: -59.872 Dist. restrs. and SS energy: 12.785 (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: 10 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -1108.272759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.272759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.481851 (E_RNA) where: Base-Base interactions energy: -810.509 where: short stacking energy: -329.610 Base-Backbone interact. energy: 5.908 local terms energy: -324.880381 where: bonds (distance) C4'-P energy: -57.331 bonds (distance) P-C4' energy: -61.276 flat angles C4'-P-C4' energy: -62.993 flat angles P-C4'-P energy: -44.891 tors. eta vs tors. theta energy: -98.390 Dist. restrs. and SS energy: 21.209 (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: 4 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -1102.707059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.707059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.579686 (E_RNA) where: Base-Base interactions energy: -803.038 where: short stacking energy: -332.402 Base-Backbone interact. energy: 1.438 local terms energy: -322.979518 where: bonds (distance) C4'-P energy: -49.051 bonds (distance) P-C4' energy: -59.080 flat angles C4'-P-C4' energy: -71.541 flat angles P-C4'-P energy: -46.486 tors. eta vs tors. theta energy: -96.820 Dist. restrs. and SS energy: 21.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -1058.555343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.555343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.070811 (E_RNA) where: Base-Base interactions energy: -781.686 where: short stacking energy: -310.221 Base-Backbone interact. energy: 5.901 local terms energy: -300.285947 where: bonds (distance) C4'-P energy: -45.101 bonds (distance) P-C4' energy: -55.954 flat angles C4'-P-C4' energy: -67.762 flat angles P-C4'-P energy: -38.925 tors. eta vs tors. theta energy: -92.543 Dist. restrs. and SS energy: 17.515 (S_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: -1032.049048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.049048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.199435 (E_RNA) where: Base-Base interactions energy: -750.384 where: short stacking energy: -320.170 Base-Backbone interact. energy: 1.792 local terms energy: -299.606657 where: bonds (distance) C4'-P energy: -43.805 bonds (distance) P-C4' energy: -65.994 flat angles C4'-P-C4' energy: -65.677 flat angles P-C4'-P energy: -30.428 tors. eta vs tors. theta energy: -93.702 Dist. restrs. and SS energy: 16.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -1065.106746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.106746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.871482 (E_RNA) where: Base-Base interactions energy: -783.818 where: short stacking energy: -311.320 Base-Backbone interact. energy: 0.425 local terms energy: -297.478261 where: bonds (distance) C4'-P energy: -51.941 bonds (distance) P-C4' energy: -47.882 flat angles C4'-P-C4' energy: -64.178 flat angles P-C4'-P energy: -46.499 tors. eta vs tors. theta energy: -86.979 Dist. restrs. and SS energy: 15.765 (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: 3 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -1020.571824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.571824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.693391 (E_RNA) where: Base-Base interactions energy: -758.925 where: short stacking energy: -304.361 Base-Backbone interact. energy: -1.204 local terms energy: -282.564366 where: bonds (distance) C4'-P energy: -44.166 bonds (distance) P-C4' energy: -50.864 flat angles C4'-P-C4' energy: -55.749 flat angles P-C4'-P energy: -45.796 tors. eta vs tors. theta energy: -85.990 Dist. restrs. and SS energy: 22.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -983.820126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.820126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.581705 (E_RNA) where: Base-Base interactions energy: -721.949 where: short stacking energy: -275.912 Base-Backbone interact. energy: 0.097 local terms energy: -273.729354 where: bonds (distance) C4'-P energy: -58.649 bonds (distance) P-C4' energy: -44.829 flat angles C4'-P-C4' energy: -58.559 flat angles P-C4'-P energy: -28.469 tors. eta vs tors. theta energy: -83.224 Dist. restrs. and SS energy: 11.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -979.236567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.236567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.560817 (E_RNA) where: Base-Base interactions energy: -726.020 where: short stacking energy: -284.720 Base-Backbone interact. energy: 1.002 local terms energy: -268.543019 where: bonds (distance) C4'-P energy: -36.871 bonds (distance) P-C4' energy: -42.886 flat angles C4'-P-C4' energy: -62.936 flat angles P-C4'-P energy: -39.027 tors. eta vs tors. theta energy: -86.823 Dist. restrs. and SS energy: 14.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -870.361960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.361960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.976251 (E_RNA) where: Base-Base interactions energy: -658.852 where: short stacking energy: -243.182 Base-Backbone interact. energy: 3.808 local terms energy: -231.931495 where: bonds (distance) C4'-P energy: -41.118 bonds (distance) P-C4' energy: -50.962 flat angles C4'-P-C4' energy: -44.398 flat angles P-C4'-P energy: -30.495 tors. eta vs tors. theta energy: -64.959 Dist. restrs. and SS energy: 16.614 (S_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: 285 Temperature: 1.350000 Total energy: -811.236945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.236945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.814722 (E_RNA) where: Base-Base interactions energy: -591.346 where: short stacking energy: -236.547 Base-Backbone interact. energy: 6.562 local terms energy: -245.030798 where: bonds (distance) C4'-P energy: -38.549 bonds (distance) P-C4' energy: -50.940 flat angles C4'-P-C4' energy: -45.104 flat angles P-C4'-P energy: -41.664 tors. eta vs tors. theta energy: -68.774 Dist. restrs. and SS energy: 18.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -1115.664290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.664290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.278312 (E_RNA) where: Base-Base interactions energy: -806.624 where: short stacking energy: -323.533 Base-Backbone interact. energy: -1.282 local terms energy: -329.371434 where: bonds (distance) C4'-P energy: -59.788 bonds (distance) P-C4' energy: -61.191 flat angles C4'-P-C4' energy: -66.294 flat angles P-C4'-P energy: -42.063 tors. eta vs tors. theta energy: -100.036 Dist. restrs. and SS energy: 21.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -1108.096729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.096729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.908444 (E_RNA) where: Base-Base interactions energy: -828.841 where: short stacking energy: -322.866 Base-Backbone interact. energy: 0.102 local terms energy: -301.169298 where: bonds (distance) C4'-P energy: -48.353 bonds (distance) P-C4' energy: -49.547 flat angles C4'-P-C4' energy: -67.993 flat angles P-C4'-P energy: -41.780 tors. eta vs tors. theta energy: -93.496 Dist. restrs. and SS energy: 21.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -1073.743163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.743163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.520047 (E_RNA) where: Base-Base interactions energy: -781.499 where: short stacking energy: -298.160 Base-Backbone interact. energy: 7.714 local terms energy: -319.734319 where: bonds (distance) C4'-P energy: -60.063 bonds (distance) P-C4' energy: -50.981 flat angles C4'-P-C4' energy: -69.925 flat angles P-C4'-P energy: -50.005 tors. eta vs tors. theta energy: -88.760 Dist. restrs. and SS energy: 19.777 (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: 5 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -1048.861779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.861779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.526712 (E_RNA) where: Base-Base interactions energy: -773.384 where: short stacking energy: -303.189 Base-Backbone interact. energy: 1.340 local terms energy: -291.482316 where: bonds (distance) C4'-P energy: -54.229 bonds (distance) P-C4' energy: -52.594 flat angles C4'-P-C4' energy: -55.921 flat angles P-C4'-P energy: -37.890 tors. eta vs tors. theta energy: -90.848 Dist. restrs. and SS energy: 14.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -1031.805112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.805112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.472482 (E_RNA) where: Base-Base interactions energy: -758.163 where: short stacking energy: -294.789 Base-Backbone interact. energy: 0.423 local terms energy: -289.733250 where: bonds (distance) C4'-P energy: -47.521 bonds (distance) P-C4' energy: -55.571 flat angles C4'-P-C4' energy: -63.141 flat angles P-C4'-P energy: -38.074 tors. eta vs tors. theta energy: -85.426 Dist. restrs. and SS energy: 15.667 (S_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: 286 Temperature: 1.150000 Total energy: -1013.421585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.421585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.912610 (E_RNA) where: Base-Base interactions energy: -753.841 where: short stacking energy: -302.741 Base-Backbone interact. energy: 0.177 local terms energy: -280.248601 where: bonds (distance) C4'-P energy: -49.137 bonds (distance) P-C4' energy: -42.639 flat angles C4'-P-C4' energy: -61.842 flat angles P-C4'-P energy: -38.199 tors. eta vs tors. theta energy: -88.432 Dist. restrs. and SS energy: 20.491 (S_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: 286 Temperature: 1.200000 Total energy: -1015.145464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.145464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.937599 (E_RNA) where: Base-Base interactions energy: -748.424 where: short stacking energy: -290.510 Base-Backbone interact. energy: 0.962 local terms energy: -284.475452 where: bonds (distance) C4'-P energy: -51.111 bonds (distance) P-C4' energy: -46.136 flat angles C4'-P-C4' energy: -63.292 flat angles P-C4'-P energy: -38.744 tors. eta vs tors. theta energy: -85.193 Dist. restrs. and SS energy: 16.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -976.329287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.329287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.219757 (E_RNA) where: Base-Base interactions energy: -742.706 where: short stacking energy: -305.332 Base-Backbone interact. energy: 3.450 local terms energy: -249.964079 where: bonds (distance) C4'-P energy: -44.426 bonds (distance) P-C4' energy: -34.149 flat angles C4'-P-C4' energy: -56.307 flat angles P-C4'-P energy: -30.603 tors. eta vs tors. theta energy: -84.479 Dist. restrs. and SS energy: 12.890 (S_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: 286 Temperature: 1.300000 Total energy: -906.717920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.717920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.872759 (E_RNA) where: Base-Base interactions energy: -678.742 where: short stacking energy: -247.610 Base-Backbone interact. energy: -1.592 local terms energy: -243.538393 where: bonds (distance) C4'-P energy: -51.558 bonds (distance) P-C4' energy: -39.005 flat angles C4'-P-C4' energy: -43.910 flat angles P-C4'-P energy: -43.419 tors. eta vs tors. theta energy: -65.647 Dist. restrs. and SS energy: 17.155 (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: 6 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -869.401975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.401975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.318957 (E_RNA) where: Base-Base interactions energy: -650.834 where: short stacking energy: -248.730 Base-Backbone interact. energy: 10.671 local terms energy: -244.155284 where: bonds (distance) C4'-P energy: -45.866 bonds (distance) P-C4' energy: -43.169 flat angles C4'-P-C4' energy: -51.278 flat angles P-C4'-P energy: -27.151 tors. eta vs tors. theta energy: -76.691 Dist. restrs. and SS energy: 14.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -1121.205591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.205591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.476874 (E_RNA) where: Base-Base interactions energy: -818.724 where: short stacking energy: -331.094 Base-Backbone interact. energy: -1.589 local terms energy: -321.163450 where: bonds (distance) C4'-P energy: -52.813 bonds (distance) P-C4' energy: -63.439 flat angles C4'-P-C4' energy: -66.379 flat angles P-C4'-P energy: -43.858 tors. eta vs tors. theta energy: -94.675 Dist. restrs. and SS energy: 20.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -1105.028814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.028814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.656343 (E_RNA) where: Base-Base interactions energy: -807.514 where: short stacking energy: -313.597 Base-Backbone interact. energy: -0.392 local terms energy: -318.750532 where: bonds (distance) C4'-P energy: -56.200 bonds (distance) P-C4' energy: -58.572 flat angles C4'-P-C4' energy: -68.552 flat angles P-C4'-P energy: -40.385 tors. eta vs tors. theta energy: -95.042 Dist. restrs. and SS energy: 21.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -1082.613530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.613530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.249697 (E_RNA) where: Base-Base interactions energy: -792.207 where: short stacking energy: -315.233 Base-Backbone interact. energy: 5.460 local terms energy: -316.502540 where: bonds (distance) C4'-P energy: -56.680 bonds (distance) P-C4' energy: -55.648 flat angles C4'-P-C4' energy: -66.000 flat angles P-C4'-P energy: -47.538 tors. eta vs tors. theta energy: -90.637 Dist. restrs. and SS energy: 20.636 (S_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: -1033.732623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.732623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.832037 (E_RNA) where: Base-Base interactions energy: -794.914 where: short stacking energy: -326.290 Base-Backbone interact. energy: 5.861 local terms energy: -261.778448 where: bonds (distance) C4'-P energy: -37.198 bonds (distance) P-C4' energy: -39.404 flat angles C4'-P-C4' energy: -59.492 flat angles P-C4'-P energy: -39.644 tors. eta vs tors. theta energy: -86.041 Dist. restrs. and SS energy: 17.099 (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: 7 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -1010.295087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.295087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.286170 (E_RNA) where: Base-Base interactions energy: -751.811 where: short stacking energy: -303.315 Base-Backbone interact. energy: -0.973 local terms energy: -274.502072 where: bonds (distance) C4'-P energy: -43.236 bonds (distance) P-C4' energy: -46.494 flat angles C4'-P-C4' energy: -59.249 flat angles P-C4'-P energy: -43.367 tors. eta vs tors. theta energy: -82.156 Dist. restrs. and SS energy: 16.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -1032.980101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.980101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.249205 (E_RNA) where: Base-Base interactions energy: -756.933 where: short stacking energy: -311.528 Base-Backbone interact. energy: 0.038 local terms energy: -300.354215 where: bonds (distance) C4'-P energy: -54.590 bonds (distance) P-C4' energy: -48.775 flat angles C4'-P-C4' energy: -67.449 flat angles P-C4'-P energy: -36.887 tors. eta vs tors. theta energy: -92.653 Dist. restrs. and SS energy: 24.269 (S_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: 287 Temperature: 1.200000 Total energy: -993.706582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.706582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.159831 (E_RNA) where: Base-Base interactions energy: -731.414 where: short stacking energy: -302.582 Base-Backbone interact. energy: 1.905 local terms energy: -276.650313 where: bonds (distance) C4'-P energy: -51.913 bonds (distance) P-C4' energy: -44.726 flat angles C4'-P-C4' energy: -53.151 flat angles P-C4'-P energy: -37.262 tors. eta vs tors. theta energy: -89.598 Dist. restrs. and SS energy: 12.453 (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: 9 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -910.092616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.092616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.066491 (E_RNA) where: Base-Base interactions energy: -673.001 where: short stacking energy: -260.582 Base-Backbone interact. energy: -0.541 local terms energy: -255.524842 where: bonds (distance) C4'-P energy: -49.179 bonds (distance) P-C4' energy: -45.817 flat angles C4'-P-C4' energy: -52.978 flat angles P-C4'-P energy: -37.279 tors. eta vs tors. theta energy: -70.272 Dist. restrs. and SS energy: 18.974 (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: 8 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -942.005550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.005550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.767688 (E_RNA) where: Base-Base interactions energy: -692.793 where: short stacking energy: -271.604 Base-Backbone interact. energy: 4.369 local terms energy: -272.344169 where: bonds (distance) C4'-P energy: -45.976 bonds (distance) P-C4' energy: -55.095 flat angles C4'-P-C4' energy: -58.296 flat angles P-C4'-P energy: -38.555 tors. eta vs tors. theta energy: -74.423 Dist. restrs. and SS energy: 18.762 (S_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: 287 Temperature: 1.350000 Total energy: -883.168389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.168389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.649915 (E_RNA) where: Base-Base interactions energy: -678.609 where: short stacking energy: -265.438 Base-Backbone interact. energy: 5.125 local terms energy: -228.165552 where: bonds (distance) C4'-P energy: -45.528 bonds (distance) P-C4' energy: -32.148 flat angles C4'-P-C4' energy: -46.381 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -77.984 Dist. restrs. and SS energy: 18.482 (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: 4 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -1106.749350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.749350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.155081 (E_RNA) where: Base-Base interactions energy: -810.176 where: short stacking energy: -335.746 Base-Backbone interact. energy: -0.048 local terms energy: -316.931190 where: bonds (distance) C4'-P energy: -58.197 bonds (distance) P-C4' energy: -56.651 flat angles C4'-P-C4' energy: -63.652 flat angles P-C4'-P energy: -41.260 tors. eta vs tors. theta energy: -97.171 Dist. restrs. and SS energy: 20.406 (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: 10 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -1105.759042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.759042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.626146 (E_RNA) where: Base-Base interactions energy: -824.464 where: short stacking energy: -332.715 Base-Backbone interact. energy: 4.480 local terms energy: -310.642544 where: bonds (distance) C4'-P energy: -63.191 bonds (distance) P-C4' energy: -49.802 flat angles C4'-P-C4' energy: -62.194 flat angles P-C4'-P energy: -38.538 tors. eta vs tors. theta energy: -96.917 Dist. restrs. and SS energy: 24.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -1069.647808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.647808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.671322 (E_RNA) where: Base-Base interactions energy: -796.810 where: short stacking energy: -313.889 Base-Backbone interact. energy: 8.131 local terms energy: -300.992157 where: bonds (distance) C4'-P energy: -60.600 bonds (distance) P-C4' energy: -43.619 flat angles C4'-P-C4' energy: -68.291 flat angles P-C4'-P energy: -43.605 tors. eta vs tors. theta energy: -84.877 Dist. restrs. and SS energy: 20.024 (S_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: -1043.557521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.557521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.880391 (E_RNA) where: Base-Base interactions energy: -778.317 where: short stacking energy: -308.583 Base-Backbone interact. energy: 5.693 local terms energy: -287.255884 where: bonds (distance) C4'-P energy: -52.790 bonds (distance) P-C4' energy: -53.694 flat angles C4'-P-C4' energy: -62.555 flat angles P-C4'-P energy: -38.720 tors. eta vs tors. theta energy: -79.496 Dist. restrs. and SS energy: 16.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -1018.214751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.214751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.974123 (E_RNA) where: Base-Base interactions energy: -749.206 where: short stacking energy: -282.108 Base-Backbone interact. energy: -0.077 local terms energy: -284.690738 where: bonds (distance) C4'-P energy: -52.757 bonds (distance) P-C4' energy: -47.825 flat angles C4'-P-C4' energy: -60.033 flat angles P-C4'-P energy: -37.404 tors. eta vs tors. theta energy: -86.672 Dist. restrs. and SS energy: 15.759 (S_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: 288 Temperature: 1.150000 Total energy: -1047.138650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.138650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.616102 (E_RNA) where: Base-Base interactions energy: -766.889 where: short stacking energy: -307.774 Base-Backbone interact. energy: 5.166 local terms energy: -305.892375 where: bonds (distance) C4'-P energy: -57.277 bonds (distance) P-C4' energy: -55.443 flat angles C4'-P-C4' energy: -64.608 flat angles P-C4'-P energy: -39.412 tors. eta vs tors. theta energy: -89.152 Dist. restrs. and SS energy: 20.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -1002.110478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.110478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.113880 (E_RNA) where: Base-Base interactions energy: -747.983 where: short stacking energy: -297.701 Base-Backbone interact. energy: 4.358 local terms energy: -272.489079 where: bonds (distance) C4'-P energy: -44.574 bonds (distance) P-C4' energy: -38.645 flat angles C4'-P-C4' energy: -61.287 flat angles P-C4'-P energy: -39.422 tors. eta vs tors. theta energy: -88.560 Dist. restrs. and SS energy: 14.003 (S_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: 288 Temperature: 1.250000 Total energy: -924.066885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.066885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.182014 (E_RNA) where: Base-Base interactions energy: -682.626 where: short stacking energy: -268.347 Base-Backbone interact. energy: 0.832 local terms energy: -256.388265 where: bonds (distance) C4'-P energy: -40.720 bonds (distance) P-C4' energy: -48.038 flat angles C4'-P-C4' energy: -56.651 flat angles P-C4'-P energy: -33.873 tors. eta vs tors. theta energy: -77.106 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: 9, replica: 6 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -904.501403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.501403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.571381 (E_RNA) where: Base-Base interactions energy: -672.763 where: short stacking energy: -251.280 Base-Backbone interact. energy: 3.018 local terms energy: -251.826429 where: bonds (distance) C4'-P energy: -45.535 bonds (distance) P-C4' energy: -43.442 flat angles C4'-P-C4' energy: -44.509 flat angles P-C4'-P energy: -42.074 tors. eta vs tors. theta energy: -76.266 Dist. restrs. and SS energy: 17.070 (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: 8 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -860.213859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.213859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.479193 (E_RNA) where: Base-Base interactions energy: -653.558 where: short stacking energy: -254.465 Base-Backbone interact. energy: -0.628 local terms energy: -224.292660 where: bonds (distance) C4'-P energy: -34.734 bonds (distance) P-C4' energy: -35.144 flat angles C4'-P-C4' energy: -61.389 flat angles P-C4'-P energy: -32.179 tors. eta vs tors. theta energy: -60.847 Dist. restrs. and SS energy: 18.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -1114.316731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.316731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.516956 (E_RNA) where: Base-Base interactions energy: -813.270 where: short stacking energy: -327.188 Base-Backbone interact. energy: 3.916 local terms energy: -325.162465 where: bonds (distance) C4'-P energy: -56.653 bonds (distance) P-C4' energy: -55.254 flat angles C4'-P-C4' energy: -65.951 flat angles P-C4'-P energy: -50.359 tors. eta vs tors. theta energy: -96.946 Dist. restrs. and SS energy: 20.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -1103.837616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.837616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.689835 (E_RNA) where: Base-Base interactions energy: -807.740 where: short stacking energy: -321.989 Base-Backbone interact. energy: -0.725 local terms energy: -318.224579 where: bonds (distance) C4'-P energy: -61.433 bonds (distance) P-C4' energy: -58.188 flat angles C4'-P-C4' energy: -64.536 flat angles P-C4'-P energy: -41.147 tors. eta vs tors. theta energy: -92.921 Dist. restrs. and SS energy: 22.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -1052.067767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.067767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.100003 (E_RNA) where: Base-Base interactions energy: -779.809 where: short stacking energy: -302.924 Base-Backbone interact. energy: 2.881 local terms energy: -297.171634 where: bonds (distance) C4'-P energy: -50.000 bonds (distance) P-C4' energy: -51.201 flat angles C4'-P-C4' energy: -61.815 flat angles P-C4'-P energy: -45.744 tors. eta vs tors. theta energy: -88.412 Dist. restrs. and SS energy: 22.032 (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: 5 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -1054.924252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.924252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.419453 (E_RNA) where: Base-Base interactions energy: -764.417 where: short stacking energy: -309.309 Base-Backbone interact. energy: 5.370 local terms energy: -313.372686 where: bonds (distance) C4'-P energy: -53.811 bonds (distance) P-C4' energy: -61.589 flat angles C4'-P-C4' energy: -62.269 flat angles P-C4'-P energy: -46.443 tors. eta vs tors. theta energy: -89.260 Dist. restrs. and SS energy: 17.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -1010.733797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.733797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.549945 (E_RNA) where: Base-Base interactions energy: -724.403 where: short stacking energy: -292.633 Base-Backbone interact. energy: 0.655 local terms energy: -302.801337 where: bonds (distance) C4'-P energy: -54.662 bonds (distance) P-C4' energy: -55.624 flat angles C4'-P-C4' energy: -64.376 flat angles P-C4'-P energy: -44.562 tors. eta vs tors. theta energy: -83.578 Dist. restrs. and SS energy: 15.816 (S_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: 289 Temperature: 1.150000 Total energy: -1027.321521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.321521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.601342 (E_RNA) where: Base-Base interactions energy: -755.685 where: short stacking energy: -297.444 Base-Backbone interact. energy: 6.697 local terms energy: -296.613725 where: bonds (distance) C4'-P energy: -50.353 bonds (distance) P-C4' energy: -53.704 flat angles C4'-P-C4' energy: -60.071 flat angles P-C4'-P energy: -41.925 tors. eta vs tors. theta energy: -90.561 Dist. restrs. and SS energy: 18.280 (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: 1 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -1007.672069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.672069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.777531 (E_RNA) where: Base-Base interactions energy: -745.028 where: short stacking energy: -282.883 Base-Backbone interact. energy: 4.789 local terms energy: -278.538829 where: bonds (distance) C4'-P energy: -53.136 bonds (distance) P-C4' energy: -45.478 flat angles C4'-P-C4' energy: -59.226 flat angles P-C4'-P energy: -37.731 tors. eta vs tors. theta energy: -82.969 Dist. restrs. and SS energy: 11.105 (S_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: 289 Temperature: 1.250000 Total energy: -961.295858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.295858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.893378 (E_RNA) where: Base-Base interactions energy: -720.141 where: short stacking energy: -280.288 Base-Backbone interact. energy: -0.967 local terms energy: -255.785679 where: bonds (distance) C4'-P energy: -38.290 bonds (distance) P-C4' energy: -54.375 flat angles C4'-P-C4' energy: -48.903 flat angles P-C4'-P energy: -34.164 tors. eta vs tors. theta energy: -80.054 Dist. restrs. and SS energy: 15.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -919.775310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.775310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.101338 (E_RNA) where: Base-Base interactions energy: -667.349 where: short stacking energy: -260.949 Base-Backbone interact. energy: -1.535 local terms energy: -268.217690 where: bonds (distance) C4'-P energy: -46.007 bonds (distance) P-C4' energy: -46.398 flat angles C4'-P-C4' energy: -54.987 flat angles P-C4'-P energy: -45.035 tors. eta vs tors. theta energy: -75.790 Dist. restrs. and SS energy: 17.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -884.452957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.452957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.894329 (E_RNA) where: Base-Base interactions energy: -648.646 where: short stacking energy: -251.498 Base-Backbone interact. energy: 2.021 local terms energy: -250.269216 where: bonds (distance) C4'-P energy: -38.043 bonds (distance) P-C4' energy: -51.193 flat angles C4'-P-C4' energy: -55.386 flat angles P-C4'-P energy: -32.668 tors. eta vs tors. theta energy: -72.979 Dist. restrs. and SS energy: 12.441 (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: 10 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -1135.062196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.062196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1156.576234 (E_RNA) where: Base-Base interactions energy: -827.622 where: short stacking energy: -339.835 Base-Backbone interact. energy: 0.243 local terms energy: -329.197831 where: bonds (distance) C4'-P energy: -61.684 bonds (distance) P-C4' energy: -57.097 flat angles C4'-P-C4' energy: -72.178 flat angles P-C4'-P energy: -42.078 tors. eta vs tors. theta energy: -96.160 Dist. restrs. and SS energy: 21.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -1102.613432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.613432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.134090 (E_RNA) where: Base-Base interactions energy: -807.002 where: short stacking energy: -336.165 Base-Backbone interact. energy: -0.383 local terms energy: -315.749468 where: bonds (distance) C4'-P energy: -57.681 bonds (distance) P-C4' energy: -56.071 flat angles C4'-P-C4' energy: -59.440 flat angles P-C4'-P energy: -48.927 tors. eta vs tors. theta energy: -93.630 Dist. restrs. and SS energy: 20.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -1085.590777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.590777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.804418 (E_RNA) where: Base-Base interactions energy: -800.542 where: short stacking energy: -318.406 Base-Backbone interact. energy: 8.966 local terms energy: -309.228367 where: bonds (distance) C4'-P energy: -53.481 bonds (distance) P-C4' energy: -54.506 flat angles C4'-P-C4' energy: -63.590 flat angles P-C4'-P energy: -43.945 tors. eta vs tors. theta energy: -93.705 Dist. restrs. and SS energy: 15.214 (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: 2 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -1058.386250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.386250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.573436 (E_RNA) where: Base-Base interactions energy: -775.320 where: short stacking energy: -315.737 Base-Backbone interact. energy: -0.918 local terms energy: -301.335612 where: bonds (distance) C4'-P energy: -50.877 bonds (distance) P-C4' energy: -56.321 flat angles C4'-P-C4' energy: -60.924 flat angles P-C4'-P energy: -43.680 tors. eta vs tors. theta energy: -89.533 Dist. restrs. and SS energy: 19.187 (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: 3 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -1043.828347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.828347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.738395 (E_RNA) where: Base-Base interactions energy: -770.102 where: short stacking energy: -307.949 Base-Backbone interact. energy: 4.340 local terms energy: -296.976745 where: bonds (distance) C4'-P energy: -50.962 bonds (distance) P-C4' energy: -59.748 flat angles C4'-P-C4' energy: -56.642 flat angles P-C4'-P energy: -38.280 tors. eta vs tors. theta energy: -91.345 Dist. restrs. and SS energy: 18.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -1017.070676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.070676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.175957 (E_RNA) where: Base-Base interactions energy: -749.539 where: short stacking energy: -319.912 Base-Backbone interact. energy: 7.222 local terms energy: -289.859879 where: bonds (distance) C4'-P energy: -52.921 bonds (distance) P-C4' energy: -41.286 flat angles C4'-P-C4' energy: -56.776 flat angles P-C4'-P energy: -44.943 tors. eta vs tors. theta energy: -93.933 Dist. restrs. and SS energy: 15.105 (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: 9 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -973.812859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.812859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.101918 (E_RNA) where: Base-Base interactions energy: -724.764 where: short stacking energy: -286.705 Base-Backbone interact. energy: -1.113 local terms energy: -264.224750 where: bonds (distance) C4'-P energy: -48.289 bonds (distance) P-C4' energy: -48.546 flat angles C4'-P-C4' energy: -55.093 flat angles P-C4'-P energy: -36.891 tors. eta vs tors. theta energy: -75.406 Dist. restrs. and SS energy: 16.289 (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: 1 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -980.477334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.477334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.991559 (E_RNA) where: Base-Base interactions energy: -734.172 where: short stacking energy: -287.970 Base-Backbone interact. energy: 5.047 local terms energy: -262.866433 where: bonds (distance) C4'-P energy: -41.405 bonds (distance) P-C4' energy: -39.814 flat angles C4'-P-C4' energy: -60.520 flat angles P-C4'-P energy: -37.350 tors. eta vs tors. theta energy: -83.778 Dist. restrs. and SS energy: 11.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -928.527194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.527194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.989623 (E_RNA) where: Base-Base interactions energy: -692.455 where: short stacking energy: -269.455 Base-Backbone interact. energy: -0.613 local terms energy: -248.922417 where: bonds (distance) C4'-P energy: -59.362 bonds (distance) P-C4' energy: -35.931 flat angles C4'-P-C4' energy: -50.129 flat angles P-C4'-P energy: -26.348 tors. eta vs tors. theta energy: -77.153 Dist. restrs. and SS energy: 13.462 (S_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: 290 Temperature: 1.350000 Total energy: -879.462570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.462570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.406663 (E_RNA) where: Base-Base interactions energy: -654.387 where: short stacking energy: -246.232 Base-Backbone interact. energy: 5.798 local terms energy: -247.817552 where: bonds (distance) C4'-P energy: -36.693 bonds (distance) P-C4' energy: -53.671 flat angles C4'-P-C4' energy: -59.791 flat angles P-C4'-P energy: -35.704 tors. eta vs tors. theta energy: -61.957 Dist. restrs. and SS energy: 16.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -1106.425032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.425032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.341190 (E_RNA) where: Base-Base interactions energy: -808.681 where: short stacking energy: -328.659 Base-Backbone interact. energy: 1.300 local terms energy: -319.960980 where: bonds (distance) C4'-P energy: -55.322 bonds (distance) P-C4' energy: -56.228 flat angles C4'-P-C4' energy: -64.621 flat angles P-C4'-P energy: -48.228 tors. eta vs tors. theta energy: -95.562 Dist. restrs. and SS energy: 20.916 (S_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: 291 Temperature: 0.950000 Total energy: -1104.278167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.278167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.373131 (E_RNA) where: Base-Base interactions energy: -809.085 where: short stacking energy: -317.802 Base-Backbone interact. energy: 4.769 local terms energy: -316.057451 where: bonds (distance) C4'-P energy: -49.571 bonds (distance) P-C4' energy: -57.461 flat angles C4'-P-C4' energy: -69.475 flat angles P-C4'-P energy: -47.217 tors. eta vs tors. theta energy: -92.333 Dist. restrs. and SS energy: 16.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -1083.778050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.778050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.514251 (E_RNA) where: Base-Base interactions energy: -787.307 where: short stacking energy: -325.926 Base-Backbone interact. energy: 0.092 local terms energy: -319.298702 where: bonds (distance) C4'-P energy: -50.163 bonds (distance) P-C4' energy: -63.935 flat angles C4'-P-C4' energy: -62.576 flat angles P-C4'-P energy: -50.195 tors. eta vs tors. theta energy: -92.429 Dist. restrs. and SS energy: 22.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -1077.077062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.077062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.487032 (E_RNA) where: Base-Base interactions energy: -785.532 where: short stacking energy: -308.057 Base-Backbone interact. energy: -1.615 local terms energy: -312.340356 where: bonds (distance) C4'-P energy: -60.643 bonds (distance) P-C4' energy: -53.937 flat angles C4'-P-C4' energy: -62.825 flat angles P-C4'-P energy: -40.201 tors. eta vs tors. theta energy: -94.733 Dist. restrs. and SS energy: 22.410 (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: 2 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -1050.254161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.254161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.744886 (E_RNA) where: Base-Base interactions energy: -767.243 where: short stacking energy: -311.091 Base-Backbone interact. energy: -0.702 local terms energy: -303.799491 where: bonds (distance) C4'-P energy: -47.539 bonds (distance) P-C4' energy: -52.299 flat angles C4'-P-C4' energy: -63.624 flat angles P-C4'-P energy: -47.812 tors. eta vs tors. theta energy: -92.526 Dist. restrs. and SS energy: 21.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -995.251748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.251748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.200994 (E_RNA) where: Base-Base interactions energy: -735.421 where: short stacking energy: -289.930 Base-Backbone interact. energy: 6.731 local terms energy: -283.510924 where: bonds (distance) C4'-P energy: -48.971 bonds (distance) P-C4' energy: -54.364 flat angles C4'-P-C4' energy: -51.989 flat angles P-C4'-P energy: -43.397 tors. eta vs tors. theta energy: -84.790 Dist. restrs. and SS energy: 16.949 (S_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: 291 Temperature: 1.200000 Total energy: -1005.803386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.803386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.192642 (E_RNA) where: Base-Base interactions energy: -733.624 where: short stacking energy: -292.575 Base-Backbone interact. energy: -1.412 local terms energy: -286.156959 where: bonds (distance) C4'-P energy: -50.662 bonds (distance) P-C4' energy: -53.049 flat angles C4'-P-C4' energy: -64.362 flat angles P-C4'-P energy: -33.925 tors. eta vs tors. theta energy: -84.159 Dist. restrs. and SS energy: 15.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -904.989583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.989583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.606729 (E_RNA) where: Base-Base interactions energy: -661.497 where: short stacking energy: -255.662 Base-Backbone interact. energy: -1.916 local terms energy: -257.194021 where: bonds (distance) C4'-P energy: -51.007 bonds (distance) P-C4' energy: -47.327 flat angles C4'-P-C4' energy: -58.237 flat angles P-C4'-P energy: -34.119 tors. eta vs tors. theta energy: -66.504 Dist. restrs. and SS energy: 15.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -958.917498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.917498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.578291 (E_RNA) where: Base-Base interactions energy: -706.205 where: short stacking energy: -282.995 Base-Backbone interact. energy: 4.725 local terms energy: -273.098295 where: bonds (distance) C4'-P energy: -39.388 bonds (distance) P-C4' energy: -53.595 flat angles C4'-P-C4' energy: -55.474 flat angles P-C4'-P energy: -44.920 tors. eta vs tors. theta energy: -79.722 Dist. restrs. and SS energy: 15.661 (S_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: 291 Temperature: 1.350000 Total energy: -850.988904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.988904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.654006 (E_RNA) where: Base-Base interactions energy: -613.929 where: short stacking energy: -237.876 Base-Backbone interact. energy: -1.291 local terms energy: -255.433835 where: bonds (distance) C4'-P energy: -48.618 bonds (distance) P-C4' energy: -42.071 flat angles C4'-P-C4' energy: -62.950 flat angles P-C4'-P energy: -33.358 tors. eta vs tors. theta energy: -68.436 Dist. restrs. and SS energy: 19.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -1119.924979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.924979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.490135 (E_RNA) where: Base-Base interactions energy: -824.474 where: short stacking energy: -342.563 Base-Backbone interact. energy: -0.452 local terms energy: -316.563885 where: bonds (distance) C4'-P energy: -52.803 bonds (distance) P-C4' energy: -55.141 flat angles C4'-P-C4' energy: -68.649 flat angles P-C4'-P energy: -40.463 tors. eta vs tors. theta energy: -99.508 Dist. restrs. and SS energy: 21.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -1100.662563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.662563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.756352 (E_RNA) where: Base-Base interactions energy: -811.839 where: short stacking energy: -335.726 Base-Backbone interact. energy: 5.229 local terms energy: -311.145715 where: bonds (distance) C4'-P energy: -52.190 bonds (distance) P-C4' energy: -54.694 flat angles C4'-P-C4' energy: -66.143 flat angles P-C4'-P energy: -39.194 tors. eta vs tors. theta energy: -98.925 Dist. restrs. and SS energy: 17.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -1087.309133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.309133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.363433 (E_RNA) where: Base-Base interactions energy: -810.510 where: short stacking energy: -317.305 Base-Backbone interact. energy: -0.887 local terms energy: -294.965907 where: bonds (distance) C4'-P energy: -42.708 bonds (distance) P-C4' energy: -56.101 flat angles C4'-P-C4' energy: -63.012 flat angles P-C4'-P energy: -38.161 tors. eta vs tors. theta energy: -94.983 Dist. restrs. and SS energy: 19.054 (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: 3 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -1052.880850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.880850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.153347 (E_RNA) where: Base-Base interactions energy: -782.293 where: short stacking energy: -300.588 Base-Backbone interact. energy: 1.835 local terms energy: -292.695307 where: bonds (distance) C4'-P energy: -41.034 bonds (distance) P-C4' energy: -53.964 flat angles C4'-P-C4' energy: -66.111 flat angles P-C4'-P energy: -47.725 tors. eta vs tors. theta energy: -83.861 Dist. restrs. and SS energy: 20.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -1043.872747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.872747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.574116 (E_RNA) where: Base-Base interactions energy: -765.750 where: short stacking energy: -312.170 Base-Backbone interact. energy: 5.498 local terms energy: -304.322574 where: bonds (distance) C4'-P energy: -54.925 bonds (distance) P-C4' energy: -56.940 flat angles C4'-P-C4' energy: -64.565 flat angles P-C4'-P energy: -42.214 tors. eta vs tors. theta energy: -85.678 Dist. restrs. and SS energy: 20.701 (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: 7 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -1018.361687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.361687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.490419 (E_RNA) where: Base-Base interactions energy: -758.421 where: short stacking energy: -292.705 Base-Backbone interact. energy: 5.870 local terms energy: -281.939470 where: bonds (distance) C4'-P energy: -50.417 bonds (distance) P-C4' energy: -51.170 flat angles C4'-P-C4' energy: -62.225 flat angles P-C4'-P energy: -40.884 tors. eta vs tors. theta energy: -77.244 Dist. restrs. and SS energy: 16.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -984.341798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.341798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.010416 (E_RNA) where: Base-Base interactions energy: -724.508 where: short stacking energy: -282.913 Base-Backbone interact. energy: -1.671 local terms energy: -273.831410 where: bonds (distance) C4'-P energy: -49.575 bonds (distance) P-C4' energy: -47.088 flat angles C4'-P-C4' energy: -57.778 flat angles P-C4'-P energy: -38.429 tors. eta vs tors. theta energy: -80.962 Dist. restrs. and SS energy: 15.669 (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: 8 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -923.684345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.684345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.059523 (E_RNA) where: Base-Base interactions energy: -674.668 where: short stacking energy: -253.958 Base-Backbone interact. energy: -0.418 local terms energy: -261.973612 where: bonds (distance) C4'-P energy: -52.147 bonds (distance) P-C4' energy: -48.749 flat angles C4'-P-C4' energy: -55.407 flat angles P-C4'-P energy: -42.218 tors. eta vs tors. theta energy: -63.453 Dist. restrs. and SS energy: 13.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -957.355820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.355820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.237941 (E_RNA) where: Base-Base interactions energy: -719.877 where: short stacking energy: -281.388 Base-Backbone interact. energy: -1.533 local terms energy: -251.828149 where: bonds (distance) C4'-P energy: -53.555 bonds (distance) P-C4' energy: -33.548 flat angles C4'-P-C4' energy: -49.272 flat angles P-C4'-P energy: -34.380 tors. eta vs tors. theta energy: -81.073 Dist. restrs. and SS energy: 15.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -884.224015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.224015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.431295 (E_RNA) where: Base-Base interactions energy: -655.862 where: short stacking energy: -250.577 Base-Backbone interact. energy: 3.533 local terms energy: -249.102628 where: bonds (distance) C4'-P energy: -43.603 bonds (distance) P-C4' energy: -49.896 flat angles C4'-P-C4' energy: -58.529 flat angles P-C4'-P energy: -36.501 tors. eta vs tors. theta energy: -60.574 Dist. restrs. and SS energy: 17.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -1109.225346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.225346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.670050 (E_RNA) where: Base-Base interactions energy: -801.371 where: short stacking energy: -338.813 Base-Backbone interact. energy: 3.745 local terms energy: -330.043332 where: bonds (distance) C4'-P energy: -57.521 bonds (distance) P-C4' energy: -63.431 flat angles C4'-P-C4' energy: -64.779 flat angles P-C4'-P energy: -47.979 tors. eta vs tors. theta energy: -96.332 Dist. restrs. and SS energy: 18.445 (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: 5 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -1090.215493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.215493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.920995 (E_RNA) where: Base-Base interactions energy: -794.821 where: short stacking energy: -325.108 Base-Backbone interact. energy: 4.005 local terms energy: -316.104880 where: bonds (distance) C4'-P energy: -54.107 bonds (distance) P-C4' energy: -59.363 flat angles C4'-P-C4' energy: -61.210 flat angles P-C4'-P energy: -45.187 tors. eta vs tors. theta energy: -96.236 Dist. restrs. and SS energy: 16.706 (S_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: 293 Temperature: 1.000000 Total energy: -1092.156932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.156932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.784525 (E_RNA) where: Base-Base interactions energy: -800.890 where: short stacking energy: -323.913 Base-Backbone interact. energy: -0.109 local terms energy: -312.785211 where: bonds (distance) C4'-P energy: -48.395 bonds (distance) P-C4' energy: -57.317 flat angles C4'-P-C4' energy: -67.449 flat angles P-C4'-P energy: -42.887 tors. eta vs tors. theta energy: -96.737 Dist. restrs. and SS energy: 21.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -1081.399366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.399366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.770040 (E_RNA) where: Base-Base interactions energy: -777.895 where: short stacking energy: -313.060 Base-Backbone interact. energy: 0.296 local terms energy: -325.171140 where: bonds (distance) C4'-P energy: -49.929 bonds (distance) P-C4' energy: -67.391 flat angles C4'-P-C4' energy: -71.756 flat angles P-C4'-P energy: -47.395 tors. eta vs tors. theta energy: -88.700 Dist. restrs. and SS energy: 21.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -1077.661697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.661697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.903603 (E_RNA) where: Base-Base interactions energy: -790.073 where: short stacking energy: -308.831 Base-Backbone interact. energy: 6.829 local terms energy: -314.659477 where: bonds (distance) C4'-P energy: -55.779 bonds (distance) P-C4' energy: -56.709 flat angles C4'-P-C4' energy: -61.673 flat angles P-C4'-P energy: -46.634 tors. eta vs tors. theta energy: -93.864 Dist. restrs. and SS energy: 20.242 (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: 7 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -1016.456085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.456085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.588549 (E_RNA) where: Base-Base interactions energy: -742.878 where: short stacking energy: -296.685 Base-Backbone interact. energy: 5.140 local terms energy: -292.849945 where: bonds (distance) C4'-P energy: -55.278 bonds (distance) P-C4' energy: -54.818 flat angles C4'-P-C4' energy: -56.627 flat angles P-C4'-P energy: -39.568 tors. eta vs tors. theta energy: -86.559 Dist. restrs. and SS energy: 14.132 (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: 9 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -1040.627178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.627178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.790337 (E_RNA) where: Base-Base interactions energy: -762.787 where: short stacking energy: -317.790 Base-Backbone interact. energy: -0.375 local terms energy: -292.628393 where: bonds (distance) C4'-P energy: -48.748 bonds (distance) P-C4' energy: -49.016 flat angles C4'-P-C4' energy: -62.434 flat angles P-C4'-P energy: -38.550 tors. eta vs tors. theta energy: -93.881 Dist. restrs. and SS energy: 15.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -951.227523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.227523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.764243 (E_RNA) where: Base-Base interactions energy: -700.516 where: short stacking energy: -276.490 Base-Backbone interact. energy: 5.804 local terms energy: -269.052666 where: bonds (distance) C4'-P energy: -48.379 bonds (distance) P-C4' energy: -43.789 flat angles C4'-P-C4' energy: -56.448 flat angles P-C4'-P energy: -38.290 tors. eta vs tors. theta energy: -82.147 Dist. restrs. and SS energy: 12.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -904.779649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.779649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.070125 (E_RNA) where: Base-Base interactions energy: -672.722 where: short stacking energy: -260.284 Base-Backbone interact. energy: -0.659 local terms energy: -245.689192 where: bonds (distance) C4'-P energy: -41.773 bonds (distance) P-C4' energy: -43.554 flat angles C4'-P-C4' energy: -57.613 flat angles P-C4'-P energy: -35.282 tors. eta vs tors. theta energy: -67.467 Dist. restrs. and SS energy: 14.290 (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: 6 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -867.223282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.223282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.199863 (E_RNA) where: Base-Base interactions energy: -649.780 where: short stacking energy: -251.911 Base-Backbone interact. energy: 0.047 local terms energy: -229.466652 where: bonds (distance) C4'-P energy: -34.387 bonds (distance) P-C4' energy: -44.788 flat angles C4'-P-C4' energy: -50.928 flat angles P-C4'-P energy: -31.324 tors. eta vs tors. theta energy: -68.040 Dist. restrs. and SS energy: 11.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -1108.144538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.144538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.400151 (E_RNA) where: Base-Base interactions energy: -822.145 where: short stacking energy: -325.021 Base-Backbone interact. energy: 5.473 local terms energy: -313.728819 where: bonds (distance) C4'-P energy: -54.944 bonds (distance) P-C4' energy: -53.474 flat angles C4'-P-C4' energy: -59.687 flat angles P-C4'-P energy: -48.691 tors. eta vs tors. theta energy: -96.933 Dist. restrs. and SS energy: 22.256 (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: 5 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -1083.792068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.792068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.009459 (E_RNA) where: Base-Base interactions energy: -790.502 where: short stacking energy: -318.260 Base-Backbone interact. energy: 3.983 local terms energy: -313.489861 where: bonds (distance) C4'-P energy: -58.078 bonds (distance) P-C4' energy: -62.578 flat angles C4'-P-C4' energy: -62.812 flat angles P-C4'-P energy: -42.158 tors. eta vs tors. theta energy: -87.864 Dist. restrs. and SS energy: 16.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -1082.539669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.539669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.388035 (E_RNA) where: Base-Base interactions energy: -805.035 where: short stacking energy: -307.767 Base-Backbone interact. energy: 11.319 local terms energy: -307.671557 where: bonds (distance) C4'-P energy: -57.693 bonds (distance) P-C4' energy: -54.035 flat angles C4'-P-C4' energy: -63.449 flat angles P-C4'-P energy: -42.601 tors. eta vs tors. theta energy: -89.894 Dist. restrs. and SS energy: 18.848 (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: 4 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -1068.466325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.466325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.237196 (E_RNA) where: Base-Base interactions energy: -789.219 where: short stacking energy: -321.484 Base-Backbone interact. energy: -1.114 local terms energy: -299.903854 where: bonds (distance) C4'-P energy: -57.221 bonds (distance) P-C4' energy: -49.255 flat angles C4'-P-C4' energy: -62.438 flat angles P-C4'-P energy: -45.572 tors. eta vs tors. theta energy: -85.418 Dist. restrs. and SS energy: 21.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -1051.650116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.650116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.585225 (E_RNA) where: Base-Base interactions energy: -765.639 where: short stacking energy: -306.062 Base-Backbone interact. energy: 2.642 local terms energy: -307.588184 where: bonds (distance) C4'-P energy: -46.876 bonds (distance) P-C4' energy: -58.769 flat angles C4'-P-C4' energy: -64.781 flat angles P-C4'-P energy: -44.213 tors. eta vs tors. theta energy: -92.950 Dist. restrs. and SS energy: 18.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -1025.269971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.269971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.519056 (E_RNA) where: Base-Base interactions energy: -742.779 where: short stacking energy: -297.648 Base-Backbone interact. energy: -0.076 local terms energy: -297.663718 where: bonds (distance) C4'-P energy: -48.753 bonds (distance) P-C4' energy: -59.659 flat angles C4'-P-C4' energy: -61.568 flat angles P-C4'-P energy: -32.632 tors. eta vs tors. theta energy: -95.053 Dist. restrs. and SS energy: 15.249 (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: 1 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -996.875792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.875792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.976060 (E_RNA) where: Base-Base interactions energy: -740.223 where: short stacking energy: -285.881 Base-Backbone interact. energy: 7.787 local terms energy: -281.540495 where: bonds (distance) C4'-P energy: -40.105 bonds (distance) P-C4' energy: -57.610 flat angles C4'-P-C4' energy: -57.405 flat angles P-C4'-P energy: -42.353 tors. eta vs tors. theta energy: -84.067 Dist. restrs. and SS energy: 17.100 (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: 9 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -973.997122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.997122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.565233 (E_RNA) where: Base-Base interactions energy: -713.750 where: short stacking energy: -288.414 Base-Backbone interact. energy: 1.478 local terms energy: -279.293577 where: bonds (distance) C4'-P energy: -40.336 bonds (distance) P-C4' energy: -47.760 flat angles C4'-P-C4' energy: -62.252 flat angles P-C4'-P energy: -37.332 tors. eta vs tors. theta energy: -91.615 Dist. restrs. and SS energy: 17.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -941.477819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.477819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.698274 (E_RNA) where: Base-Base interactions energy: -715.162 where: short stacking energy: -269.857 Base-Backbone interact. energy: 4.873 local terms energy: -247.409614 where: bonds (distance) C4'-P energy: -48.687 bonds (distance) P-C4' energy: -39.191 flat angles C4'-P-C4' energy: -58.537 flat angles P-C4'-P energy: -30.631 tors. eta vs tors. theta energy: -70.363 Dist. restrs. and SS energy: 16.220 (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: 6 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -831.070961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.070961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.095193 (E_RNA) where: Base-Base interactions energy: -608.028 where: short stacking energy: -232.120 Base-Backbone interact. energy: 0.160 local terms energy: -239.227203 where: bonds (distance) C4'-P energy: -47.737 bonds (distance) P-C4' energy: -47.850 flat angles C4'-P-C4' energy: -49.203 flat angles P-C4'-P energy: -32.946 tors. eta vs tors. theta energy: -61.492 Dist. restrs. and SS energy: 16.024 (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: 10 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -1126.898531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.898531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.190447 (E_RNA) where: Base-Base interactions energy: -826.455 where: short stacking energy: -330.541 Base-Backbone interact. energy: 4.680 local terms energy: -327.414730 where: bonds (distance) C4'-P energy: -59.833 bonds (distance) P-C4' energy: -55.060 flat angles C4'-P-C4' energy: -68.453 flat angles P-C4'-P energy: -49.924 tors. eta vs tors. theta energy: -94.145 Dist. restrs. and SS energy: 22.292 (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: 295 Temperature: 0.950000 Total energy: -1094.183596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.183596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.796873 (E_RNA) where: Base-Base interactions energy: -814.251 where: short stacking energy: -324.126 Base-Backbone interact. energy: 4.648 local terms energy: -303.194374 where: bonds (distance) C4'-P energy: -49.169 bonds (distance) P-C4' energy: -50.823 flat angles C4'-P-C4' energy: -64.937 flat angles P-C4'-P energy: -40.319 tors. eta vs tors. theta energy: -97.946 Dist. restrs. and SS energy: 18.613 (S_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: -1080.601784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.601784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.267304 (E_RNA) where: Base-Base interactions energy: -797.796 where: short stacking energy: -330.704 Base-Backbone interact. energy: 5.888 local terms energy: -305.359670 where: bonds (distance) C4'-P energy: -50.713 bonds (distance) P-C4' energy: -63.302 flat angles C4'-P-C4' energy: -56.743 flat angles P-C4'-P energy: -37.409 tors. eta vs tors. theta energy: -97.192 Dist. restrs. and SS energy: 16.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -1070.360531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.360531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.713196 (E_RNA) where: Base-Base interactions energy: -799.328 where: short stacking energy: -317.638 Base-Backbone interact. energy: 5.237 local terms energy: -299.621765 where: bonds (distance) C4'-P energy: -51.504 bonds (distance) P-C4' energy: -52.791 flat angles C4'-P-C4' energy: -65.530 flat angles P-C4'-P energy: -35.571 tors. eta vs tors. theta energy: -94.226 Dist. restrs. and SS energy: 23.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -1039.548105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.548105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.699496 (E_RNA) where: Base-Base interactions energy: -765.099 where: short stacking energy: -299.551 Base-Backbone interact. energy: 5.650 local terms energy: -302.250753 where: bonds (distance) C4'-P energy: -51.048 bonds (distance) P-C4' energy: -59.645 flat angles C4'-P-C4' energy: -57.815 flat angles P-C4'-P energy: -40.422 tors. eta vs tors. theta energy: -93.321 Dist. restrs. and SS energy: 22.151 (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: 1 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -1028.548723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.548723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.272720 (E_RNA) where: Base-Base interactions energy: -742.945 where: short stacking energy: -295.318 Base-Backbone interact. energy: -1.202 local terms energy: -301.125855 where: bonds (distance) C4'-P energy: -53.842 bonds (distance) P-C4' energy: -61.301 flat angles C4'-P-C4' energy: -55.419 flat angles P-C4'-P energy: -42.764 tors. eta vs tors. theta energy: -87.800 Dist. restrs. and SS energy: 16.724 (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: 7 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -1026.202288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.202288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.281848 (E_RNA) where: Base-Base interactions energy: -744.768 where: short stacking energy: -304.778 Base-Backbone interact. energy: -1.214 local terms energy: -296.300152 where: bonds (distance) C4'-P energy: -52.856 bonds (distance) P-C4' energy: -52.552 flat angles C4'-P-C4' energy: -56.578 flat angles P-C4'-P energy: -42.649 tors. eta vs tors. theta energy: -91.665 Dist. restrs. and SS energy: 16.080 (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: 9 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -967.839069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.839069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.704986 (E_RNA) where: Base-Base interactions energy: -710.831 where: short stacking energy: -289.880 Base-Backbone interact. energy: 0.394 local terms energy: -274.268274 where: bonds (distance) C4'-P energy: -49.911 bonds (distance) P-C4' energy: -48.775 flat angles C4'-P-C4' energy: -52.445 flat angles P-C4'-P energy: -38.985 tors. eta vs tors. theta energy: -84.151 Dist. restrs. and SS energy: 16.866 (S_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: 295 Temperature: 1.300000 Total energy: -928.242526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.242526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.063202 (E_RNA) where: Base-Base interactions energy: -673.957 where: short stacking energy: -260.642 Base-Backbone interact. energy: 0.225 local terms energy: -268.330636 where: bonds (distance) C4'-P energy: -51.613 bonds (distance) P-C4' energy: -53.934 flat angles C4'-P-C4' energy: -51.092 flat angles P-C4'-P energy: -38.458 tors. eta vs tors. theta energy: -73.235 Dist. restrs. and SS energy: 13.821 (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: 6 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -830.843921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.843921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.599766 (E_RNA) where: Base-Base interactions energy: -592.912 where: short stacking energy: -239.235 Base-Backbone interact. energy: -0.750 local terms energy: -253.938179 where: bonds (distance) C4'-P energy: -52.244 bonds (distance) P-C4' energy: -47.765 flat angles C4'-P-C4' energy: -52.692 flat angles P-C4'-P energy: -43.052 tors. eta vs tors. theta energy: -58.184 Dist. restrs. and SS energy: 16.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -1116.032383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.032383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.014202 (E_RNA) where: Base-Base interactions energy: -828.700 where: short stacking energy: -327.073 Base-Backbone interact. energy: 7.468 local terms energy: -315.782117 where: bonds (distance) C4'-P energy: -53.761 bonds (distance) P-C4' energy: -58.178 flat angles C4'-P-C4' energy: -65.549 flat angles P-C4'-P energy: -40.438 tors. eta vs tors. theta energy: -97.856 Dist. restrs. and SS energy: 20.982 (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: 10 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -1090.948242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.948242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.527085 (E_RNA) where: Base-Base interactions energy: -795.329 where: short stacking energy: -326.159 Base-Backbone interact. energy: 0.126 local terms energy: -320.323686 where: bonds (distance) C4'-P energy: -54.386 bonds (distance) P-C4' energy: -54.309 flat angles C4'-P-C4' energy: -62.886 flat angles P-C4'-P energy: -52.192 tors. eta vs tors. theta energy: -96.552 Dist. restrs. and SS energy: 24.579 (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: 4 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -1093.412372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.412372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.886412 (E_RNA) where: Base-Base interactions energy: -795.542 where: short stacking energy: -323.631 Base-Backbone interact. energy: -0.215 local terms energy: -318.128876 where: bonds (distance) C4'-P energy: -48.083 bonds (distance) P-C4' energy: -65.180 flat angles C4'-P-C4' energy: -68.474 flat angles P-C4'-P energy: -44.424 tors. eta vs tors. theta energy: -91.967 Dist. restrs. and SS energy: 20.474 (S_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: 296 Temperature: 1.050000 Total energy: -1058.407203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.407203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.440622 (E_RNA) where: Base-Base interactions energy: -778.923 where: short stacking energy: -316.108 Base-Backbone interact. energy: 5.334 local terms energy: -299.851937 where: bonds (distance) C4'-P energy: -45.323 bonds (distance) P-C4' energy: -56.576 flat angles C4'-P-C4' energy: -65.904 flat angles P-C4'-P energy: -38.434 tors. eta vs tors. theta energy: -93.616 Dist. restrs. and SS energy: 15.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -1040.172178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.172178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.308229 (E_RNA) where: Base-Base interactions energy: -770.226 where: short stacking energy: -302.737 Base-Backbone interact. energy: -0.505 local terms energy: -291.577981 where: bonds (distance) C4'-P energy: -47.510 bonds (distance) P-C4' energy: -50.152 flat angles C4'-P-C4' energy: -58.953 flat angles P-C4'-P energy: -39.940 tors. eta vs tors. theta energy: -95.022 Dist. restrs. and SS energy: 22.136 (S_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: 296 Temperature: 1.150000 Total energy: -1029.499564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.499564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.335005 (E_RNA) where: Base-Base interactions energy: -750.139 where: short stacking energy: -308.526 Base-Backbone interact. energy: 5.651 local terms energy: -302.846910 where: bonds (distance) C4'-P energy: -53.250 bonds (distance) P-C4' energy: -51.856 flat angles C4'-P-C4' energy: -63.051 flat angles P-C4'-P energy: -41.260 tors. eta vs tors. theta energy: -93.429 Dist. restrs. and SS energy: 17.835 (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: 7 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -997.068970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.068970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.995610 (E_RNA) where: Base-Base interactions energy: -724.147 where: short stacking energy: -293.884 Base-Backbone interact. energy: -1.282 local terms energy: -286.566711 where: bonds (distance) C4'-P energy: -47.901 bonds (distance) P-C4' energy: -48.395 flat angles C4'-P-C4' energy: -56.393 flat angles P-C4'-P energy: -48.526 tors. eta vs tors. theta energy: -85.353 Dist. restrs. and SS energy: 14.927 (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: 9 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -951.054448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.054448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.818881 (E_RNA) where: Base-Base interactions energy: -714.543 where: short stacking energy: -280.678 Base-Backbone interact. energy: 3.021 local terms energy: -252.296409 where: bonds (distance) C4'-P energy: -44.579 bonds (distance) P-C4' energy: -45.036 flat angles C4'-P-C4' energy: -53.975 flat angles P-C4'-P energy: -29.517 tors. eta vs tors. theta energy: -79.190 Dist. restrs. and SS energy: 12.764 (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: 8 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -937.732625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.732625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.507472 (E_RNA) where: Base-Base interactions energy: -698.192 where: short stacking energy: -264.859 Base-Backbone interact. energy: -1.116 local terms energy: -253.199761 where: bonds (distance) C4'-P energy: -40.570 bonds (distance) P-C4' energy: -48.304 flat angles C4'-P-C4' energy: -61.011 flat angles P-C4'-P energy: -33.104 tors. eta vs tors. theta energy: -70.211 Dist. restrs. and SS energy: 14.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -827.713550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.713550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.800392 (E_RNA) where: Base-Base interactions energy: -598.312 where: short stacking energy: -235.954 Base-Backbone interact. energy: 2.178 local terms energy: -247.666199 where: bonds (distance) C4'-P energy: -48.674 bonds (distance) P-C4' energy: -49.502 flat angles C4'-P-C4' energy: -51.010 flat angles P-C4'-P energy: -32.180 tors. eta vs tors. theta energy: -66.300 Dist. restrs. and SS energy: 16.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -1123.578152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.578152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.908695 (E_RNA) where: Base-Base interactions energy: -836.494 where: short stacking energy: -329.635 Base-Backbone interact. energy: 5.589 local terms energy: -313.004026 where: bonds (distance) C4'-P energy: -60.888 bonds (distance) P-C4' energy: -52.045 flat angles C4'-P-C4' energy: -70.129 flat angles P-C4'-P energy: -36.374 tors. eta vs tors. theta energy: -93.568 Dist. restrs. and SS energy: 20.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -1097.614252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.614252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.308737 (E_RNA) where: Base-Base interactions energy: -809.353 where: short stacking energy: -328.662 Base-Backbone interact. energy: 3.925 local terms energy: -314.881163 where: bonds (distance) C4'-P energy: -54.597 bonds (distance) P-C4' energy: -51.759 flat angles C4'-P-C4' energy: -72.753 flat angles P-C4'-P energy: -40.460 tors. eta vs tors. theta energy: -95.312 Dist. restrs. and SS energy: 22.694 (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: 10 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -1076.281712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.281712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.713721 (E_RNA) where: Base-Base interactions energy: -786.381 where: short stacking energy: -320.582 Base-Backbone interact. energy: 3.675 local terms energy: -314.007443 where: bonds (distance) C4'-P energy: -59.479 bonds (distance) P-C4' energy: -52.406 flat angles C4'-P-C4' energy: -62.468 flat angles P-C4'-P energy: -45.374 tors. eta vs tors. theta energy: -94.281 Dist. restrs. and SS energy: 20.432 (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: 5 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -1058.943441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.943441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.295075 (E_RNA) where: Base-Base interactions energy: -755.944 where: short stacking energy: -305.609 Base-Backbone interact. energy: -0.186 local terms energy: -318.165539 where: bonds (distance) C4'-P energy: -58.816 bonds (distance) P-C4' energy: -60.967 flat angles C4'-P-C4' energy: -60.286 flat angles P-C4'-P energy: -48.366 tors. eta vs tors. theta energy: -89.731 Dist. restrs. and SS energy: 15.352 (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: 297 Temperature: 1.100000 Total energy: -1052.256710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.256710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.112971 (E_RNA) where: Base-Base interactions energy: -772.387 where: short stacking energy: -313.943 Base-Backbone interact. energy: 1.635 local terms energy: -304.361354 where: bonds (distance) C4'-P energy: -53.279 bonds (distance) P-C4' energy: -50.786 flat angles C4'-P-C4' energy: -64.330 flat angles P-C4'-P energy: -40.208 tors. eta vs tors. theta energy: -95.758 Dist. restrs. and SS energy: 22.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -1020.323654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.323654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.335737 (E_RNA) where: Base-Base interactions energy: -741.333 where: short stacking energy: -309.372 Base-Backbone interact. energy: 5.066 local terms energy: -299.068353 where: bonds (distance) C4'-P energy: -52.313 bonds (distance) P-C4' energy: -53.744 flat angles C4'-P-C4' energy: -65.412 flat angles P-C4'-P energy: -40.135 tors. eta vs tors. theta energy: -87.465 Dist. restrs. and SS energy: 15.012 (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: 7 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -982.667717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.667717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.160404 (E_RNA) where: Base-Base interactions energy: -713.635 where: short stacking energy: -288.389 Base-Backbone interact. energy: -0.920 local terms energy: -280.606006 where: bonds (distance) C4'-P energy: -44.958 bonds (distance) P-C4' energy: -48.934 flat angles C4'-P-C4' energy: -60.457 flat angles P-C4'-P energy: -39.835 tors. eta vs tors. theta energy: -86.421 Dist. restrs. and SS energy: 12.493 (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: 9 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -949.372741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.372741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.314190 (E_RNA) where: Base-Base interactions energy: -711.849 where: short stacking energy: -273.917 Base-Backbone interact. energy: -2.510 local terms energy: -252.954971 where: bonds (distance) C4'-P energy: -41.490 bonds (distance) P-C4' energy: -50.139 flat angles C4'-P-C4' energy: -61.007 flat angles P-C4'-P energy: -25.270 tors. eta vs tors. theta energy: -75.049 Dist. restrs. and SS energy: 17.941 (S_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: 297 Temperature: 1.300000 Total energy: -931.117822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.117822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.727163 (E_RNA) where: Base-Base interactions energy: -707.002 where: short stacking energy: -270.522 Base-Backbone interact. energy: -0.240 local terms energy: -238.485755 where: bonds (distance) C4'-P energy: -41.116 bonds (distance) P-C4' energy: -43.207 flat angles C4'-P-C4' energy: -52.417 flat angles P-C4'-P energy: -33.934 tors. eta vs tors. theta energy: -67.811 Dist. restrs. and SS energy: 14.609 (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: 6 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -856.473858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.473858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.053305 (E_RNA) where: Base-Base interactions energy: -614.658 where: short stacking energy: -239.488 Base-Backbone interact. energy: -1.575 local terms energy: -250.821015 where: bonds (distance) C4'-P energy: -52.374 bonds (distance) P-C4' energy: -38.860 flat angles C4'-P-C4' energy: -52.019 flat angles P-C4'-P energy: -34.686 tors. eta vs tors. theta energy: -72.882 Dist. restrs. and SS energy: 10.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -1112.797038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.797038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.734647 (E_RNA) where: Base-Base interactions energy: -805.422 where: short stacking energy: -330.832 Base-Backbone interact. energy: 6.343 local terms energy: -335.655418 where: bonds (distance) C4'-P energy: -58.286 bonds (distance) P-C4' energy: -57.495 flat angles C4'-P-C4' energy: -70.543 flat angles P-C4'-P energy: -53.162 tors. eta vs tors. theta energy: -96.168 Dist. restrs. and SS energy: 21.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -1093.514329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.514329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.959064 (E_RNA) where: Base-Base interactions energy: -791.542 where: short stacking energy: -318.082 Base-Backbone interact. energy: 0.155 local terms energy: -321.572509 where: bonds (distance) C4'-P energy: -58.372 bonds (distance) P-C4' energy: -53.951 flat angles C4'-P-C4' energy: -72.173 flat angles P-C4'-P energy: -42.135 tors. eta vs tors. theta energy: -94.942 Dist. restrs. and SS energy: 19.445 (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: 10 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -1082.468967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.468967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.179747 (E_RNA) where: Base-Base interactions energy: -802.410 where: short stacking energy: -320.323 Base-Backbone interact. energy: 5.109 local terms energy: -304.878139 where: bonds (distance) C4'-P energy: -60.065 bonds (distance) P-C4' energy: -47.993 flat angles C4'-P-C4' energy: -65.893 flat angles P-C4'-P energy: -38.957 tors. eta vs tors. theta energy: -91.969 Dist. restrs. and SS energy: 19.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -1065.312492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.312492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.823756 (E_RNA) where: Base-Base interactions energy: -782.114 where: short stacking energy: -323.288 Base-Backbone interact. energy: -1.564 local terms energy: -297.145409 where: bonds (distance) C4'-P energy: -48.042 bonds (distance) P-C4' energy: -52.122 flat angles C4'-P-C4' energy: -63.309 flat angles P-C4'-P energy: -38.126 tors. eta vs tors. theta energy: -95.547 Dist. restrs. and SS energy: 15.511 (S_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: 298 Temperature: 1.100000 Total energy: -1038.953427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.953427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.695850 (E_RNA) where: Base-Base interactions energy: -746.943 where: short stacking energy: -314.925 Base-Backbone interact. energy: 5.504 local terms energy: -312.257268 where: bonds (distance) C4'-P energy: -53.166 bonds (distance) P-C4' energy: -51.246 flat angles C4'-P-C4' energy: -67.786 flat angles P-C4'-P energy: -48.783 tors. eta vs tors. theta energy: -91.275 Dist. restrs. and SS energy: 14.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -1003.553700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.553700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.224137 (E_RNA) where: Base-Base interactions energy: -755.039 where: short stacking energy: -304.444 Base-Backbone interact. energy: 4.983 local terms energy: -277.168215 where: bonds (distance) C4'-P energy: -50.227 bonds (distance) P-C4' energy: -42.271 flat angles C4'-P-C4' energy: -61.733 flat angles P-C4'-P energy: -38.332 tors. eta vs tors. theta energy: -84.605 Dist. restrs. and SS energy: 23.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -983.529509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.529509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.517065 (E_RNA) where: Base-Base interactions energy: -725.816 where: short stacking energy: -273.453 Base-Backbone interact. energy: 0.882 local terms energy: -276.582735 where: bonds (distance) C4'-P energy: -51.206 bonds (distance) P-C4' energy: -46.205 flat angles C4'-P-C4' energy: -57.419 flat angles P-C4'-P energy: -35.749 tors. eta vs tors. theta energy: -86.003 Dist. restrs. and SS energy: 17.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -933.629595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.629595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.721158 (E_RNA) where: Base-Base interactions energy: -681.134 where: short stacking energy: -278.072 Base-Backbone interact. energy: 1.407 local terms energy: -267.993475 where: bonds (distance) C4'-P energy: -39.996 bonds (distance) P-C4' energy: -43.237 flat angles C4'-P-C4' energy: -60.140 flat angles P-C4'-P energy: -40.670 tors. eta vs tors. theta energy: -83.950 Dist. restrs. and SS energy: 14.092 (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: 8 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -908.894760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.894760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.120185 (E_RNA) where: Base-Base interactions energy: -696.564 where: short stacking energy: -257.433 Base-Backbone interact. energy: 0.357 local terms energy: -228.913849 where: bonds (distance) C4'-P energy: -44.456 bonds (distance) P-C4' energy: -31.249 flat angles C4'-P-C4' energy: -57.232 flat angles P-C4'-P energy: -31.108 tors. eta vs tors. theta energy: -64.870 Dist. restrs. and SS energy: 16.225 (S_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: 298 Temperature: 1.350000 Total energy: -828.143529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.143529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.501084 (E_RNA) where: Base-Base interactions energy: -612.756 where: short stacking energy: -249.138 Base-Backbone interact. energy: -0.480 local terms energy: -228.264465 where: bonds (distance) C4'-P energy: -44.328 bonds (distance) P-C4' energy: -32.556 flat angles C4'-P-C4' energy: -53.282 flat angles P-C4'-P energy: -36.126 tors. eta vs tors. theta energy: -61.974 Dist. restrs. and SS energy: 13.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -1116.793415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.793415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.619908 (E_RNA) where: Base-Base interactions energy: -814.582 where: short stacking energy: -323.084 Base-Backbone interact. energy: 4.977 local terms energy: -330.015050 where: bonds (distance) C4'-P energy: -63.284 bonds (distance) P-C4' energy: -60.338 flat angles C4'-P-C4' energy: -65.585 flat angles P-C4'-P energy: -47.565 tors. eta vs tors. theta energy: -93.243 Dist. restrs. and SS energy: 22.826 (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: 10 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -1101.689077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.689077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.821870 (E_RNA) where: Base-Base interactions energy: -805.156 where: short stacking energy: -321.799 Base-Backbone interact. energy: -0.426 local terms energy: -315.239811 where: bonds (distance) C4'-P energy: -52.323 bonds (distance) P-C4' energy: -57.816 flat angles C4'-P-C4' energy: -68.452 flat angles P-C4'-P energy: -41.918 tors. eta vs tors. theta energy: -94.732 Dist. restrs. and SS energy: 19.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -1090.006327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.006327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.203612 (E_RNA) where: Base-Base interactions energy: -797.647 where: short stacking energy: -331.658 Base-Backbone interact. energy: -0.891 local terms energy: -311.665541 where: bonds (distance) C4'-P energy: -60.336 bonds (distance) P-C4' energy: -54.341 flat angles C4'-P-C4' energy: -56.651 flat angles P-C4'-P energy: -47.413 tors. eta vs tors. theta energy: -92.925 Dist. restrs. and SS energy: 20.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -1055.407187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.407187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.261301 (E_RNA) where: Base-Base interactions energy: -767.396 where: short stacking energy: -308.590 Base-Backbone interact. energy: -0.533 local terms energy: -302.331724 where: bonds (distance) C4'-P energy: -52.033 bonds (distance) P-C4' energy: -42.371 flat angles C4'-P-C4' energy: -74.185 flat angles P-C4'-P energy: -46.774 tors. eta vs tors. theta energy: -86.968 Dist. restrs. and SS energy: 14.854 (S_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: 299 Temperature: 1.100000 Total energy: -1047.217019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.217019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.235922 (E_RNA) where: Base-Base interactions energy: -774.300 where: short stacking energy: -320.307 Base-Backbone interact. energy: 5.886 local terms energy: -292.822051 where: bonds (distance) C4'-P energy: -38.470 bonds (distance) P-C4' energy: -57.311 flat angles C4'-P-C4' energy: -64.167 flat angles P-C4'-P energy: -38.231 tors. eta vs tors. theta energy: -94.642 Dist. restrs. and SS energy: 14.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -1021.867235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.867235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.727791 (E_RNA) where: Base-Base interactions energy: -762.631 where: short stacking energy: -295.182 Base-Backbone interact. energy: 5.685 local terms energy: -281.781212 where: bonds (distance) C4'-P energy: -51.851 bonds (distance) P-C4' energy: -53.684 flat angles C4'-P-C4' energy: -56.551 flat angles P-C4'-P energy: -38.815 tors. eta vs tors. theta energy: -80.880 Dist. restrs. and SS energy: 16.861 (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: 2 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -985.196737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.196737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.085362 (E_RNA) where: Base-Base interactions energy: -726.430 where: short stacking energy: -295.667 Base-Backbone interact. energy: 5.222 local terms energy: -284.876822 where: bonds (distance) C4'-P energy: -48.065 bonds (distance) P-C4' energy: -50.234 flat angles C4'-P-C4' energy: -60.654 flat angles P-C4'-P energy: -37.817 tors. eta vs tors. theta energy: -88.107 Dist. restrs. and SS energy: 20.889 (S_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: -959.366676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.366676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.506611 (E_RNA) where: Base-Base interactions energy: -704.508 where: short stacking energy: -270.981 Base-Backbone interact. energy: -1.797 local terms energy: -267.201315 where: bonds (distance) C4'-P energy: -50.336 bonds (distance) P-C4' energy: -42.590 flat angles C4'-P-C4' energy: -60.561 flat angles P-C4'-P energy: -43.361 tors. eta vs tors. theta energy: -70.353 Dist. restrs. and SS energy: 14.140 (S_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: 299 Temperature: 1.300000 Total energy: -915.494922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.494922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.139947 (E_RNA) where: Base-Base interactions energy: -664.888 where: short stacking energy: -245.375 Base-Backbone interact. energy: -0.344 local terms energy: -266.907855 where: bonds (distance) C4'-P energy: -38.579 bonds (distance) P-C4' energy: -58.049 flat angles C4'-P-C4' energy: -53.591 flat angles P-C4'-P energy: -41.391 tors. eta vs tors. theta energy: -75.298 Dist. restrs. and SS energy: 16.645 (S_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: 299 Temperature: 1.350000 Total energy: -843.829843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.829843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.546327 (E_RNA) where: Base-Base interactions energy: -618.690 where: short stacking energy: -232.889 Base-Backbone interact. energy: -1.063 local terms energy: -236.793302 where: bonds (distance) C4'-P energy: -46.358 bonds (distance) P-C4' energy: -47.294 flat angles C4'-P-C4' energy: -40.596 flat angles P-C4'-P energy: -37.192 tors. eta vs tors. theta energy: -65.354 Dist. restrs. and SS energy: 12.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -1121.198401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.198401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.986889 (E_RNA) where: Base-Base interactions energy: -818.839 where: short stacking energy: -337.624 Base-Backbone interact. energy: 0.185 local terms energy: -324.332766 where: bonds (distance) C4'-P energy: -53.190 bonds (distance) P-C4' energy: -57.957 flat angles C4'-P-C4' energy: -64.261 flat angles P-C4'-P energy: -46.937 tors. eta vs tors. theta energy: -101.989 Dist. restrs. and SS energy: 21.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -1103.377733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.377733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.899723 (E_RNA) where: Base-Base interactions energy: -801.055 where: short stacking energy: -338.538 Base-Backbone interact. energy: -1.722 local terms energy: -320.122618 where: bonds (distance) C4'-P energy: -52.581 bonds (distance) P-C4' energy: -58.354 flat angles C4'-P-C4' energy: -70.302 flat angles P-C4'-P energy: -41.721 tors. eta vs tors. theta energy: -97.164 Dist. restrs. and SS energy: 19.522 (S_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: 300 Temperature: 1.000000 Total energy: -1080.073348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.073348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.074495 (E_RNA) where: Base-Base interactions energy: -789.877 where: short stacking energy: -324.377 Base-Backbone interact. energy: 5.749 local terms energy: -309.945739 where: bonds (distance) C4'-P energy: -47.851 bonds (distance) P-C4' energy: -59.057 flat angles C4'-P-C4' energy: -64.804 flat angles P-C4'-P energy: -41.417 tors. eta vs tors. theta energy: -96.817 Dist. restrs. and SS energy: 14.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -1080.713641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.713641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.020001 (E_RNA) where: Base-Base interactions energy: -795.756 where: short stacking energy: -329.915 Base-Backbone interact. energy: -1.712 local terms energy: -304.551565 where: bonds (distance) C4'-P energy: -48.144 bonds (distance) P-C4' energy: -59.128 flat angles C4'-P-C4' energy: -61.446 flat angles P-C4'-P energy: -47.757 tors. eta vs tors. theta energy: -88.077 Dist. restrs. and SS energy: 21.306 (S_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: 300 Temperature: 1.100000 Total energy: -1048.045584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.045584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.521346 (E_RNA) where: Base-Base interactions energy: -784.767 where: short stacking energy: -304.745 Base-Backbone interact. energy: 5.837 local terms energy: -284.591853 where: bonds (distance) C4'-P energy: -46.064 bonds (distance) P-C4' energy: -54.016 flat angles C4'-P-C4' energy: -57.368 flat angles P-C4'-P energy: -36.926 tors. eta vs tors. theta energy: -90.219 Dist. restrs. and SS energy: 15.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -1021.222561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.222561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.089519 (E_RNA) where: Base-Base interactions energy: -770.193 where: short stacking energy: -304.231 Base-Backbone interact. energy: 2.914 local terms energy: -268.810684 where: bonds (distance) C4'-P energy: -36.002 bonds (distance) P-C4' energy: -42.764 flat angles C4'-P-C4' energy: -62.988 flat angles P-C4'-P energy: -37.509 tors. eta vs tors. theta energy: -89.548 Dist. restrs. and SS energy: 14.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -959.036083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.036083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.954986 (E_RNA) where: Base-Base interactions energy: -713.792 where: short stacking energy: -275.763 Base-Backbone interact. energy: -0.262 local terms energy: -259.901367 where: bonds (distance) C4'-P energy: -38.665 bonds (distance) P-C4' energy: -47.914 flat angles C4'-P-C4' energy: -64.368 flat angles P-C4'-P energy: -39.595 tors. eta vs tors. theta energy: -69.360 Dist. restrs. and SS energy: 14.919 (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: 2 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -969.352827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.352827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.765429 (E_RNA) where: Base-Base interactions energy: -718.085 where: short stacking energy: -293.183 Base-Backbone interact. energy: 5.614 local terms energy: -279.294996 where: bonds (distance) C4'-P energy: -41.486 bonds (distance) P-C4' energy: -44.332 flat angles C4'-P-C4' energy: -66.217 flat angles P-C4'-P energy: -38.035 tors. eta vs tors. theta energy: -89.225 Dist. restrs. and SS energy: 22.413 (S_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: 300 Temperature: 1.300000 Total energy: -917.560879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.560879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.014092 (E_RNA) where: Base-Base interactions energy: -657.566 where: short stacking energy: -248.274 Base-Backbone interact. energy: 1.917 local terms energy: -275.365231 where: bonds (distance) C4'-P energy: -46.836 bonds (distance) P-C4' energy: -54.614 flat angles C4'-P-C4' energy: -55.084 flat angles P-C4'-P energy: -37.943 tors. eta vs tors. theta energy: -80.888 Dist. restrs. and SS energy: 13.453 (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: 6 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -875.734108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.734108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.507806 (E_RNA) where: Base-Base interactions energy: -645.240 where: short stacking energy: -260.128 Base-Backbone interact. energy: 3.080 local terms energy: -250.348133 where: bonds (distance) C4'-P energy: -45.055 bonds (distance) P-C4' energy: -31.482 flat angles C4'-P-C4' energy: -65.067 flat angles P-C4'-P energy: -36.944 tors. eta vs tors. theta energy: -71.800 Dist. restrs. and SS energy: 16.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -1095.420995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.420995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.071922 (E_RNA) where: Base-Base interactions energy: -801.944 where: short stacking energy: -318.628 Base-Backbone interact. energy: 1.547 local terms energy: -316.674594 where: bonds (distance) C4'-P energy: -57.210 bonds (distance) P-C4' energy: -52.948 flat angles C4'-P-C4' energy: -64.102 flat angles P-C4'-P energy: -45.492 tors. eta vs tors. theta energy: -96.923 Dist. restrs. and SS energy: 21.651 (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: 10 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -1098.632615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.632615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.048594 (E_RNA) where: Base-Base interactions energy: -792.393 where: short stacking energy: -316.113 Base-Backbone interact. energy: 5.518 local terms energy: -330.172643 where: bonds (distance) C4'-P energy: -60.724 bonds (distance) P-C4' energy: -59.291 flat angles C4'-P-C4' energy: -68.131 flat angles P-C4'-P energy: -45.890 tors. eta vs tors. theta energy: -96.137 Dist. restrs. and SS energy: 18.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -1086.321400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.321400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.614694 (E_RNA) where: Base-Base interactions energy: -788.681 where: short stacking energy: -314.769 Base-Backbone interact. energy: 5.530 local terms energy: -320.463801 where: bonds (distance) C4'-P energy: -56.161 bonds (distance) P-C4' energy: -56.713 flat angles C4'-P-C4' energy: -66.264 flat angles P-C4'-P energy: -47.968 tors. eta vs tors. theta energy: -93.357 Dist. restrs. and SS energy: 17.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -1067.251093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.251093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.863037 (E_RNA) where: Base-Base interactions energy: -783.415 where: short stacking energy: -302.551 Base-Backbone interact. energy: -0.788 local terms energy: -300.659859 where: bonds (distance) C4'-P energy: -55.999 bonds (distance) P-C4' energy: -47.769 flat angles C4'-P-C4' energy: -61.261 flat angles P-C4'-P energy: -46.209 tors. eta vs tors. theta energy: -89.422 Dist. restrs. and SS energy: 17.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -1049.728658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.728658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.816409 (E_RNA) where: Base-Base interactions energy: -796.393 where: short stacking energy: -326.772 Base-Backbone interact. energy: 5.262 local terms energy: -276.685249 where: bonds (distance) C4'-P energy: -33.455 bonds (distance) P-C4' energy: -45.822 flat angles C4'-P-C4' energy: -60.899 flat angles P-C4'-P energy: -42.631 tors. eta vs tors. theta energy: -93.879 Dist. restrs. and SS energy: 18.088 (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: 7 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -1026.298431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.298431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.622955 (E_RNA) where: Base-Base interactions energy: -766.002 where: short stacking energy: -293.473 Base-Backbone interact. energy: 6.245 local terms energy: -281.866045 where: bonds (distance) C4'-P energy: -54.820 bonds (distance) P-C4' energy: -42.812 flat angles C4'-P-C4' energy: -59.757 flat angles P-C4'-P energy: -36.341 tors. eta vs tors. theta energy: -88.136 Dist. restrs. and SS energy: 15.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -944.004743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.004743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.156677 (E_RNA) where: Base-Base interactions energy: -695.446 where: short stacking energy: -270.502 Base-Backbone interact. energy: -0.664 local terms energy: -263.046434 where: bonds (distance) C4'-P energy: -48.815 bonds (distance) P-C4' energy: -51.849 flat angles C4'-P-C4' energy: -55.071 flat angles P-C4'-P energy: -32.571 tors. eta vs tors. theta energy: -74.741 Dist. restrs. and SS energy: 15.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -941.008619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.008619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.548130 (E_RNA) where: Base-Base interactions energy: -687.579 where: short stacking energy: -257.916 Base-Backbone interact. energy: 5.197 local terms energy: -274.166132 where: bonds (distance) C4'-P energy: -50.733 bonds (distance) P-C4' energy: -47.109 flat angles C4'-P-C4' energy: -70.378 flat angles P-C4'-P energy: -40.259 tors. eta vs tors. theta energy: -65.687 Dist. restrs. and SS energy: 15.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -929.425626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.425626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.790050 (E_RNA) where: Base-Base interactions energy: -689.724 where: short stacking energy: -277.509 Base-Backbone interact. energy: -0.080 local terms energy: -262.985929 where: bonds (distance) C4'-P energy: -51.724 bonds (distance) P-C4' energy: -43.952 flat angles C4'-P-C4' energy: -54.045 flat angles P-C4'-P energy: -31.665 tors. eta vs tors. theta energy: -81.600 Dist. restrs. and SS energy: 23.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -873.036969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.036969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.025323 (E_RNA) where: Base-Base interactions energy: -628.007 where: short stacking energy: -243.394 Base-Backbone interact. energy: 5.014 local terms energy: -265.032528 where: bonds (distance) C4'-P energy: -47.969 bonds (distance) P-C4' energy: -52.225 flat angles C4'-P-C4' energy: -52.550 flat angles P-C4'-P energy: -40.449 tors. eta vs tors. theta energy: -71.840 Dist. restrs. and SS energy: 14.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -1114.637271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.637271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.299951 (E_RNA) where: Base-Base interactions energy: -823.166 where: short stacking energy: -331.472 Base-Backbone interact. energy: 4.888 local terms energy: -318.021908 where: bonds (distance) C4'-P energy: -57.918 bonds (distance) P-C4' energy: -56.623 flat angles C4'-P-C4' energy: -65.416 flat angles P-C4'-P energy: -46.896 tors. eta vs tors. theta energy: -91.168 Dist. restrs. and SS energy: 21.663 (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: 302 Temperature: 0.950000 Total energy: -1086.675769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.675769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.284948 (E_RNA) where: Base-Base interactions energy: -795.221 where: short stacking energy: -325.325 Base-Backbone interact. energy: 0.437 local terms energy: -308.501325 where: bonds (distance) C4'-P energy: -53.488 bonds (distance) P-C4' energy: -54.529 flat angles C4'-P-C4' energy: -67.502 flat angles P-C4'-P energy: -42.059 tors. eta vs tors. theta energy: -90.923 Dist. restrs. and SS energy: 16.609 (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: 5 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -1066.665847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.665847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.458371 (E_RNA) where: Base-Base interactions energy: -787.917 where: short stacking energy: -312.599 Base-Backbone interact. energy: 5.065 local terms energy: -300.606886 where: bonds (distance) C4'-P energy: -50.854 bonds (distance) P-C4' energy: -53.734 flat angles C4'-P-C4' energy: -57.615 flat angles P-C4'-P energy: -45.647 tors. eta vs tors. theta energy: -92.757 Dist. restrs. and SS energy: 16.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -1054.699671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.699671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.965542 (E_RNA) where: Base-Base interactions energy: -772.741 where: short stacking energy: -303.091 Base-Backbone interact. energy: -2.172 local terms energy: -298.052583 where: bonds (distance) C4'-P energy: -51.313 bonds (distance) P-C4' energy: -54.444 flat angles C4'-P-C4' energy: -60.893 flat angles P-C4'-P energy: -44.323 tors. eta vs tors. theta energy: -87.079 Dist. restrs. and SS energy: 18.266 (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: 7 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -1041.929277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.929277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.400231 (E_RNA) where: Base-Base interactions energy: -769.512 where: short stacking energy: -305.424 Base-Backbone interact. energy: 4.487 local terms energy: -292.375955 where: bonds (distance) C4'-P energy: -46.763 bonds (distance) P-C4' energy: -46.662 flat angles C4'-P-C4' energy: -67.062 flat angles P-C4'-P energy: -47.563 tors. eta vs tors. theta energy: -84.326 Dist. restrs. and SS energy: 15.471 (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: 1 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -1025.062291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.062291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.598643 (E_RNA) where: Base-Base interactions energy: -760.930 where: short stacking energy: -303.685 Base-Backbone interact. energy: 5.071 local terms energy: -284.740111 where: bonds (distance) C4'-P energy: -41.566 bonds (distance) P-C4' energy: -57.234 flat angles C4'-P-C4' energy: -59.195 flat angles P-C4'-P energy: -45.130 tors. eta vs tors. theta energy: -81.615 Dist. restrs. and SS energy: 15.536 (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: 8 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -940.440087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.440087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.884130 (E_RNA) where: Base-Base interactions energy: -710.011 where: short stacking energy: -276.938 Base-Backbone interact. energy: 10.490 local terms energy: -256.362466 where: bonds (distance) C4'-P energy: -55.502 bonds (distance) P-C4' energy: -39.549 flat angles C4'-P-C4' energy: -58.070 flat angles P-C4'-P energy: -34.066 tors. eta vs tors. theta energy: -69.175 Dist. restrs. and SS energy: 15.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -937.085298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.085298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.630268 (E_RNA) where: Base-Base interactions energy: -689.896 where: short stacking energy: -261.976 Base-Backbone interact. energy: 0.112 local terms energy: -260.846334 where: bonds (distance) C4'-P energy: -46.516 bonds (distance) P-C4' energy: -61.614 flat angles C4'-P-C4' energy: -44.840 flat angles P-C4'-P energy: -38.005 tors. eta vs tors. theta energy: -69.870 Dist. restrs. and SS energy: 13.545 (S_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: 302 Temperature: 1.300000 Total energy: -917.964394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.964394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.617691 (E_RNA) where: Base-Base interactions energy: -710.517 where: short stacking energy: -276.686 Base-Backbone interact. energy: 1.828 local terms energy: -224.928474 where: bonds (distance) C4'-P energy: -40.671 bonds (distance) P-C4' energy: -20.477 flat angles C4'-P-C4' energy: -52.641 flat angles P-C4'-P energy: -28.468 tors. eta vs tors. theta energy: -82.671 Dist. restrs. and SS energy: 15.653 (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: 6 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -859.238654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.238654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.757880 (E_RNA) where: Base-Base interactions energy: -650.493 where: short stacking energy: -252.007 Base-Backbone interact. energy: 5.330 local terms energy: -228.595420 where: bonds (distance) C4'-P energy: -41.064 bonds (distance) P-C4' energy: -42.361 flat angles C4'-P-C4' energy: -45.344 flat angles P-C4'-P energy: -37.590 tors. eta vs tors. theta energy: -62.237 Dist. restrs. and SS energy: 14.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -1116.805588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.805588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.908545 (E_RNA) where: Base-Base interactions energy: -823.003 where: short stacking energy: -335.773 Base-Backbone interact. energy: 7.006 local terms energy: -321.911491 where: bonds (distance) C4'-P energy: -56.136 bonds (distance) P-C4' energy: -52.851 flat angles C4'-P-C4' energy: -68.486 flat angles P-C4'-P energy: -48.517 tors. eta vs tors. theta energy: -95.923 Dist. restrs. and SS energy: 21.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -1109.596596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.596596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.712944 (E_RNA) where: Base-Base interactions energy: -810.164 where: short stacking energy: -320.191 Base-Backbone interact. energy: 4.857 local terms energy: -325.406026 where: bonds (distance) C4'-P energy: -51.591 bonds (distance) P-C4' energy: -59.649 flat angles C4'-P-C4' energy: -69.443 flat angles P-C4'-P energy: -48.336 tors. eta vs tors. theta energy: -96.388 Dist. restrs. and SS energy: 21.116 (S_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: 303 Temperature: 1.000000 Total energy: -1085.428728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.428728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.053780 (E_RNA) where: Base-Base interactions energy: -799.743 where: short stacking energy: -326.374 Base-Backbone interact. energy: 5.202 local terms energy: -308.512433 where: bonds (distance) C4'-P energy: -41.404 bonds (distance) P-C4' energy: -57.423 flat angles C4'-P-C4' energy: -65.347 flat angles P-C4'-P energy: -50.216 tors. eta vs tors. theta energy: -94.123 Dist. restrs. and SS energy: 17.625 (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: 7 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -1053.770815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.770815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.568414 (E_RNA) where: Base-Base interactions energy: -768.694 where: short stacking energy: -313.708 Base-Backbone interact. energy: 7.413 local terms energy: -306.287183 where: bonds (distance) C4'-P energy: -59.471 bonds (distance) P-C4' energy: -51.107 flat angles C4'-P-C4' energy: -59.552 flat angles P-C4'-P energy: -42.041 tors. eta vs tors. theta energy: -94.117 Dist. restrs. and SS energy: 13.798 (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: 4 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -1033.084853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.084853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.570628 (E_RNA) where: Base-Base interactions energy: -763.457 where: short stacking energy: -296.029 Base-Backbone interact. energy: -2.968 local terms energy: -285.145141 where: bonds (distance) C4'-P energy: -51.204 bonds (distance) P-C4' energy: -51.786 flat angles C4'-P-C4' energy: -51.497 flat angles P-C4'-P energy: -45.887 tors. eta vs tors. theta energy: -84.771 Dist. restrs. and SS energy: 18.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -934.383133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.383133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.917999 (E_RNA) where: Base-Base interactions energy: -685.287 where: short stacking energy: -261.138 Base-Backbone interact. energy: 1.377 local terms energy: -266.007797 where: bonds (distance) C4'-P energy: -53.748 bonds (distance) P-C4' energy: -53.001 flat angles C4'-P-C4' energy: -56.728 flat angles P-C4'-P energy: -34.113 tors. eta vs tors. theta energy: -68.418 Dist. restrs. and SS energy: 15.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -1004.915836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.915836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.295990 (E_RNA) where: Base-Base interactions energy: -753.479 where: short stacking energy: -289.554 Base-Backbone interact. energy: 2.943 local terms energy: -268.759871 where: bonds (distance) C4'-P energy: -43.692 bonds (distance) P-C4' energy: -42.349 flat angles C4'-P-C4' energy: -59.991 flat angles P-C4'-P energy: -34.096 tors. eta vs tors. theta energy: -88.632 Dist. restrs. and SS energy: 14.380 (S_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: 303 Temperature: 1.250000 Total energy: -956.375327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.375327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.282430 (E_RNA) where: Base-Base interactions energy: -713.661 where: short stacking energy: -273.343 Base-Backbone interact. energy: -1.012 local terms energy: -262.609765 where: bonds (distance) C4'-P energy: -44.545 bonds (distance) P-C4' energy: -42.615 flat angles C4'-P-C4' energy: -54.896 flat angles P-C4'-P energy: -41.995 tors. eta vs tors. theta energy: -78.559 Dist. restrs. and SS energy: 20.907 (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: 9 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -927.600716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.600716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.347007 (E_RNA) where: Base-Base interactions energy: -684.570 where: short stacking energy: -258.372 Base-Backbone interact. energy: -1.524 local terms energy: -255.253469 where: bonds (distance) C4'-P energy: -42.944 bonds (distance) P-C4' energy: -51.175 flat angles C4'-P-C4' energy: -55.682 flat angles P-C4'-P energy: -32.556 tors. eta vs tors. theta energy: -72.896 Dist. restrs. and SS energy: 13.746 (S_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: 303 Temperature: 1.350000 Total energy: -881.682051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.682051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.533666 (E_RNA) where: Base-Base interactions energy: -657.452 where: short stacking energy: -249.104 Base-Backbone interact. energy: 0.193 local terms energy: -237.274813 where: bonds (distance) C4'-P energy: -44.103 bonds (distance) P-C4' energy: -43.213 flat angles C4'-P-C4' energy: -55.692 flat angles P-C4'-P energy: -28.970 tors. eta vs tors. theta energy: -65.297 Dist. restrs. and SS energy: 12.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -1116.192979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.192979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.626621 (E_RNA) where: Base-Base interactions energy: -831.754 where: short stacking energy: -338.499 Base-Backbone interact. energy: 4.664 local terms energy: -309.536458 where: bonds (distance) C4'-P energy: -48.696 bonds (distance) P-C4' energy: -57.738 flat angles C4'-P-C4' energy: -70.916 flat angles P-C4'-P energy: -39.395 tors. eta vs tors. theta energy: -92.793 Dist. restrs. and SS energy: 20.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -1100.751240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.751240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.069821 (E_RNA) where: Base-Base interactions energy: -811.797 where: short stacking energy: -330.544 Base-Backbone interact. energy: 8.635 local terms energy: -317.907850 where: bonds (distance) C4'-P energy: -56.737 bonds (distance) P-C4' energy: -51.950 flat angles C4'-P-C4' energy: -64.849 flat angles P-C4'-P energy: -50.711 tors. eta vs tors. theta energy: -93.662 Dist. restrs. and SS energy: 20.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -1081.373467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.373467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.436724 (E_RNA) where: Base-Base interactions energy: -769.843 where: short stacking energy: -319.612 Base-Backbone interact. energy: -0.359 local terms energy: -326.235415 where: bonds (distance) C4'-P energy: -57.943 bonds (distance) P-C4' energy: -51.923 flat angles C4'-P-C4' energy: -69.487 flat angles P-C4'-P energy: -47.035 tors. eta vs tors. theta energy: -99.847 Dist. restrs. and SS energy: 15.063 (S_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: 304 Temperature: 1.050000 Total energy: -1052.318263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.318263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.385279 (E_RNA) where: Base-Base interactions energy: -778.387 where: short stacking energy: -308.003 Base-Backbone interact. energy: 7.026 local terms energy: -296.024771 where: bonds (distance) C4'-P energy: -49.020 bonds (distance) P-C4' energy: -54.078 flat angles C4'-P-C4' energy: -58.601 flat angles P-C4'-P energy: -43.689 tors. eta vs tors. theta energy: -90.636 Dist. restrs. and SS energy: 15.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -1040.146199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.146199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.507915 (E_RNA) where: Base-Base interactions energy: -781.234 where: short stacking energy: -315.657 Base-Backbone interact. energy: 4.016 local terms energy: -280.289665 where: bonds (distance) C4'-P energy: -52.479 bonds (distance) P-C4' energy: -46.447 flat angles C4'-P-C4' energy: -58.015 flat angles P-C4'-P energy: -35.692 tors. eta vs tors. theta energy: -87.657 Dist. restrs. and SS energy: 17.362 (S_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: 304 Temperature: 1.150000 Total energy: -958.998201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.998201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.955651 (E_RNA) where: Base-Base interactions energy: -716.418 where: short stacking energy: -282.724 Base-Backbone interact. energy: 4.691 local terms energy: -264.228695 where: bonds (distance) C4'-P energy: -38.068 bonds (distance) P-C4' energy: -51.402 flat angles C4'-P-C4' energy: -53.566 flat angles P-C4'-P energy: -45.715 tors. eta vs tors. theta energy: -75.478 Dist. restrs. and SS energy: 16.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -996.137234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.137234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.031285 (E_RNA) where: Base-Base interactions energy: -760.180 where: short stacking energy: -302.890 Base-Backbone interact. energy: 5.041 local terms energy: -254.892551 where: bonds (distance) C4'-P energy: -37.068 bonds (distance) P-C4' energy: -41.884 flat angles C4'-P-C4' energy: -51.248 flat angles P-C4'-P energy: -41.251 tors. eta vs tors. theta energy: -83.442 Dist. restrs. and SS energy: 13.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -946.510211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.510211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.181734 (E_RNA) where: Base-Base interactions energy: -711.747 where: short stacking energy: -282.215 Base-Backbone interact. energy: 2.621 local terms energy: -258.055338 where: bonds (distance) C4'-P energy: -49.364 bonds (distance) P-C4' energy: -41.677 flat angles C4'-P-C4' energy: -56.679 flat angles P-C4'-P energy: -32.815 tors. eta vs tors. theta energy: -77.521 Dist. restrs. and SS energy: 20.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -931.743654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.743654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.441589 (E_RNA) where: Base-Base interactions energy: -689.009 where: short stacking energy: -264.143 Base-Backbone interact. energy: 0.284 local terms energy: -256.717352 where: bonds (distance) C4'-P energy: -54.316 bonds (distance) P-C4' energy: -37.621 flat angles C4'-P-C4' energy: -57.393 flat angles P-C4'-P energy: -35.451 tors. eta vs tors. theta energy: -71.936 Dist. restrs. and SS energy: 13.698 (S_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: 304 Temperature: 1.350000 Total energy: -875.198748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.198748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.225163 (E_RNA) where: Base-Base interactions energy: -655.325 where: short stacking energy: -256.658 Base-Backbone interact. energy: -0.858 local terms energy: -234.042848 where: bonds (distance) C4'-P energy: -40.423 bonds (distance) P-C4' energy: -40.229 flat angles C4'-P-C4' energy: -56.168 flat angles P-C4'-P energy: -25.532 tors. eta vs tors. theta energy: -71.691 Dist. restrs. and SS energy: 15.026 (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: 10 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -1112.594309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.594309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.271659 (E_RNA) where: Base-Base interactions energy: -823.960 where: short stacking energy: -323.931 Base-Backbone interact. energy: 4.328 local terms energy: -312.639687 where: bonds (distance) C4'-P energy: -60.418 bonds (distance) P-C4' energy: -58.996 flat angles C4'-P-C4' energy: -61.537 flat angles P-C4'-P energy: -39.479 tors. eta vs tors. theta energy: -92.209 Dist. restrs. and SS energy: 19.677 (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: 7 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -1098.246365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.246365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.532883 (E_RNA) where: Base-Base interactions energy: -794.355 where: short stacking energy: -323.177 Base-Backbone interact. energy: 7.192 local terms energy: -328.369948 where: bonds (distance) C4'-P energy: -60.115 bonds (distance) P-C4' energy: -57.565 flat angles C4'-P-C4' energy: -71.130 flat angles P-C4'-P energy: -46.737 tors. eta vs tors. theta energy: -92.823 Dist. restrs. and SS energy: 17.287 (S_DIST_RNA) chem. 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: -1085.074478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.074478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.684546 (E_RNA) where: Base-Base interactions energy: -788.923 where: short stacking energy: -298.420 Base-Backbone interact. energy: 5.891 local terms energy: -322.652248 where: bonds (distance) C4'-P energy: -59.297 bonds (distance) P-C4' energy: -57.899 flat angles C4'-P-C4' energy: -73.607 flat angles P-C4'-P energy: -38.442 tors. eta vs tors. theta energy: -93.407 Dist. restrs. and SS energy: 20.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -1049.009884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.009884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.519274 (E_RNA) where: Base-Base interactions energy: -783.596 where: short stacking energy: -313.575 Base-Backbone interact. energy: 0.281 local terms energy: -289.204363 where: bonds (distance) C4'-P energy: -52.764 bonds (distance) P-C4' energy: -45.584 flat angles C4'-P-C4' energy: -62.085 flat angles P-C4'-P energy: -41.842 tors. eta vs tors. theta energy: -86.928 Dist. restrs. and SS energy: 23.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -1036.307299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.307299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.076384 (E_RNA) where: Base-Base interactions energy: -780.244 where: short stacking energy: -306.042 Base-Backbone interact. energy: 6.558 local terms energy: -279.390653 where: bonds (distance) C4'-P energy: -44.384 bonds (distance) P-C4' energy: -42.689 flat angles C4'-P-C4' energy: -65.840 flat angles P-C4'-P energy: -41.456 tors. eta vs tors. theta energy: -85.022 Dist. restrs. and SS energy: 16.769 (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: 1 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -1016.743180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.743180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.481334 (E_RNA) where: Base-Base interactions energy: -750.915 where: short stacking energy: -288.771 Base-Backbone interact. energy: -0.175 local terms energy: -281.391487 where: bonds (distance) C4'-P energy: -45.838 bonds (distance) P-C4' energy: -51.673 flat angles C4'-P-C4' energy: -57.523 flat angles P-C4'-P energy: -40.462 tors. eta vs tors. theta energy: -85.895 Dist. restrs. and SS energy: 15.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -936.477294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.477294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.223353 (E_RNA) where: Base-Base interactions energy: -690.154 where: short stacking energy: -272.480 Base-Backbone interact. energy: 3.600 local terms energy: -266.669358 where: bonds (distance) C4'-P energy: -43.840 bonds (distance) P-C4' energy: -52.175 flat angles C4'-P-C4' energy: -60.975 flat angles P-C4'-P energy: -34.722 tors. eta vs tors. theta energy: -74.957 Dist. restrs. and SS energy: 16.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -934.651553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.651553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.469196 (E_RNA) where: Base-Base interactions energy: -687.222 where: short stacking energy: -267.973 Base-Backbone interact. energy: -2.719 local terms energy: -265.528395 where: bonds (distance) C4'-P energy: -41.196 bonds (distance) P-C4' energy: -52.193 flat angles C4'-P-C4' energy: -58.120 flat angles P-C4'-P energy: -36.189 tors. eta vs tors. theta energy: -77.830 Dist. restrs. and SS energy: 20.818 (S_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: 305 Temperature: 1.300000 Total energy: -933.586171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.586171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.495582 (E_RNA) where: Base-Base interactions energy: -693.904 where: short stacking energy: -271.735 Base-Backbone interact. energy: 0.754 local terms energy: -257.345251 where: bonds (distance) C4'-P energy: -51.097 bonds (distance) P-C4' energy: -51.860 flat angles C4'-P-C4' energy: -56.044 flat angles P-C4'-P energy: -30.440 tors. eta vs tors. theta energy: -67.905 Dist. restrs. and SS energy: 16.909 (S_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: 305 Temperature: 1.350000 Total energy: -905.001801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.001801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.846505 (E_RNA) where: Base-Base interactions energy: -655.808 where: short stacking energy: -247.530 Base-Backbone interact. energy: 7.514 local terms energy: -272.552506 where: bonds (distance) C4'-P energy: -45.502 bonds (distance) P-C4' energy: -56.244 flat angles C4'-P-C4' energy: -56.912 flat angles P-C4'-P energy: -39.143 tors. eta vs tors. theta energy: -74.751 Dist. restrs. and SS energy: 15.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -1125.061501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.061501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.966010 (E_RNA) where: Base-Base interactions energy: -818.891 where: short stacking energy: -334.625 Base-Backbone interact. energy: 2.049 local terms energy: -328.123996 where: bonds (distance) C4'-P energy: -59.346 bonds (distance) P-C4' energy: -57.983 flat angles C4'-P-C4' energy: -68.323 flat angles P-C4'-P energy: -46.422 tors. eta vs tors. theta energy: -96.050 Dist. restrs. and SS energy: 19.905 (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: 7 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -1101.740021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.740021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.597355 (E_RNA) where: Base-Base interactions energy: -806.449 where: short stacking energy: -320.941 Base-Backbone interact. energy: 0.695 local terms energy: -310.843395 where: bonds (distance) C4'-P energy: -49.194 bonds (distance) P-C4' energy: -57.292 flat angles C4'-P-C4' energy: -68.159 flat angles P-C4'-P energy: -42.596 tors. eta vs tors. theta energy: -93.602 Dist. restrs. and SS energy: 14.857 (S_DIST_RNA) chem. 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: -1087.547155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.547155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.774035 (E_RNA) where: Base-Base interactions energy: -802.442 where: short stacking energy: -321.530 Base-Backbone interact. energy: 5.324 local terms energy: -312.656426 where: bonds (distance) C4'-P energy: -54.229 bonds (distance) P-C4' energy: -60.194 flat angles C4'-P-C4' energy: -65.180 flat angles P-C4'-P energy: -44.238 tors. eta vs tors. theta energy: -88.814 Dist. restrs. and SS energy: 22.227 (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: 4 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -1057.743042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.743042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.314512 (E_RNA) where: Base-Base interactions energy: -771.721 where: short stacking energy: -309.255 Base-Backbone interact. energy: 0.559 local terms energy: -308.152641 where: bonds (distance) C4'-P energy: -55.227 bonds (distance) P-C4' energy: -57.157 flat angles C4'-P-C4' energy: -72.864 flat angles P-C4'-P energy: -36.955 tors. eta vs tors. theta energy: -85.949 Dist. restrs. and SS energy: 21.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -1063.822278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.822278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.015441 (E_RNA) where: Base-Base interactions energy: -790.266 where: short stacking energy: -313.567 Base-Backbone interact. energy: 2.867 local terms energy: -294.616949 where: bonds (distance) C4'-P energy: -46.738 bonds (distance) P-C4' energy: -59.461 flat angles C4'-P-C4' energy: -55.317 flat angles P-C4'-P energy: -46.204 tors. eta vs tors. theta energy: -86.897 Dist. restrs. and SS energy: 18.193 (S_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: 306 Temperature: 1.150000 Total energy: -1027.483997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.483997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.924398 (E_RNA) where: Base-Base interactions energy: -749.236 where: short stacking energy: -310.436 Base-Backbone interact. energy: -1.771 local terms energy: -290.917845 where: bonds (distance) C4'-P energy: -52.412 bonds (distance) P-C4' energy: -50.324 flat angles C4'-P-C4' energy: -64.763 flat angles P-C4'-P energy: -34.913 tors. eta vs tors. theta energy: -88.505 Dist. restrs. and SS energy: 14.440 (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: 2 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -1005.440195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.440195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.418928 (E_RNA) where: Base-Base interactions energy: -750.303 where: short stacking energy: -297.177 Base-Backbone interact. energy: 5.970 local terms energy: -281.086812 where: bonds (distance) C4'-P energy: -49.591 bonds (distance) P-C4' energy: -46.503 flat angles C4'-P-C4' energy: -56.448 flat angles P-C4'-P energy: -38.860 tors. eta vs tors. theta energy: -89.684 Dist. restrs. and SS energy: 19.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -910.326467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.326467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.007925 (E_RNA) where: Base-Base interactions energy: -676.684 where: short stacking energy: -263.441 Base-Backbone interact. energy: 6.304 local terms energy: -259.628404 where: bonds (distance) C4'-P energy: -42.977 bonds (distance) P-C4' energy: -51.483 flat angles C4'-P-C4' energy: -56.543 flat angles P-C4'-P energy: -37.026 tors. eta vs tors. theta energy: -71.600 Dist. restrs. and SS energy: 19.681 (S_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: -922.195369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.195369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.195166 (E_RNA) where: Base-Base interactions energy: -687.955 where: short stacking energy: -275.594 Base-Backbone interact. energy: 6.636 local terms energy: -255.875495 where: bonds (distance) C4'-P energy: -47.630 bonds (distance) P-C4' energy: -44.807 flat angles C4'-P-C4' energy: -51.203 flat angles P-C4'-P energy: -35.065 tors. eta vs tors. theta energy: -77.171 Dist. restrs. and SS energy: 15.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -909.736024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.736024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.879504 (E_RNA) where: Base-Base interactions energy: -678.845 where: short stacking energy: -254.133 Base-Backbone interact. energy: 1.339 local terms energy: -251.373765 where: bonds (distance) C4'-P energy: -49.504 bonds (distance) P-C4' energy: -45.582 flat angles C4'-P-C4' energy: -54.639 flat angles P-C4'-P energy: -32.416 tors. eta vs tors. theta energy: -69.233 Dist. restrs. and SS energy: 19.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -1133.251437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.251437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.980378 (E_RNA) where: Base-Base interactions energy: -825.799 where: short stacking energy: -329.021 Base-Backbone interact. energy: 5.826 local terms energy: -336.007432 where: bonds (distance) C4'-P energy: -58.435 bonds (distance) P-C4' energy: -65.379 flat angles C4'-P-C4' energy: -67.163 flat angles P-C4'-P energy: -49.045 tors. eta vs tors. theta energy: -95.985 Dist. restrs. and SS energy: 22.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -1101.471778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.471778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.038611 (E_RNA) where: Base-Base interactions energy: -802.769 where: short stacking energy: -319.071 Base-Backbone interact. energy: -0.334 local terms energy: -317.935472 where: bonds (distance) C4'-P energy: -58.341 bonds (distance) P-C4' energy: -50.867 flat angles C4'-P-C4' energy: -68.325 flat angles P-C4'-P energy: -47.788 tors. eta vs tors. theta energy: -92.614 Dist. restrs. and SS energy: 19.567 (S_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: 307 Temperature: 1.000000 Total energy: -1074.585326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.585326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.142679 (E_RNA) where: Base-Base interactions energy: -771.312 where: short stacking energy: -319.620 Base-Backbone interact. energy: -0.657 local terms energy: -320.173908 where: bonds (distance) C4'-P energy: -53.580 bonds (distance) P-C4' energy: -56.408 flat angles C4'-P-C4' energy: -64.642 flat angles P-C4'-P energy: -48.111 tors. eta vs tors. theta energy: -97.432 Dist. restrs. and SS energy: 17.557 (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: 307 Temperature: 1.050000 Total energy: -1070.555508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.555508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.139302 (E_RNA) where: Base-Base interactions energy: -785.400 where: short stacking energy: -315.913 Base-Backbone interact. energy: -1.060 local terms energy: -301.679292 where: bonds (distance) C4'-P energy: -52.463 bonds (distance) P-C4' energy: -50.174 flat angles C4'-P-C4' energy: -65.183 flat angles P-C4'-P energy: -36.704 tors. eta vs tors. theta energy: -97.156 Dist. restrs. and SS energy: 17.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -1026.728898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.728898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.132066 (E_RNA) where: Base-Base interactions energy: -748.522 where: short stacking energy: -296.715 Base-Backbone interact. energy: -0.126 local terms energy: -290.483722 where: bonds (distance) C4'-P energy: -53.236 bonds (distance) P-C4' energy: -49.239 flat angles C4'-P-C4' energy: -63.598 flat angles P-C4'-P energy: -36.714 tors. eta vs tors. theta energy: -87.697 Dist. restrs. and SS energy: 12.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -1038.817746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.817746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.956190 (E_RNA) where: Base-Base interactions energy: -763.370 where: short stacking energy: -296.583 Base-Backbone interact. energy: 4.973 local terms energy: -299.558862 where: bonds (distance) C4'-P energy: -53.919 bonds (distance) P-C4' energy: -62.679 flat angles C4'-P-C4' energy: -55.822 flat angles P-C4'-P energy: -37.789 tors. eta vs tors. theta energy: -89.349 Dist. restrs. and SS energy: 19.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -1002.312350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.312350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.378405 (E_RNA) where: Base-Base interactions energy: -751.692 where: short stacking energy: -292.768 Base-Backbone interact. energy: 2.170 local terms energy: -269.856764 where: bonds (distance) C4'-P energy: -33.580 bonds (distance) P-C4' energy: -48.449 flat angles C4'-P-C4' energy: -63.348 flat angles P-C4'-P energy: -32.675 tors. eta vs tors. theta energy: -91.805 Dist. restrs. and SS energy: 17.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -948.718897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.718897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.870547 (E_RNA) where: Base-Base interactions energy: -714.245 where: short stacking energy: -277.835 Base-Backbone interact. energy: 3.492 local terms energy: -254.118053 where: bonds (distance) C4'-P energy: -40.653 bonds (distance) P-C4' energy: -43.266 flat angles C4'-P-C4' energy: -51.529 flat angles P-C4'-P energy: -39.111 tors. eta vs tors. theta energy: -79.559 Dist. restrs. and SS energy: 16.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -907.121848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.121848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.252088 (E_RNA) where: Base-Base interactions energy: -670.171 where: short stacking energy: -258.481 Base-Backbone interact. energy: 4.622 local terms energy: -259.702562 where: bonds (distance) C4'-P energy: -50.783 bonds (distance) P-C4' energy: -48.862 flat angles C4'-P-C4' energy: -50.752 flat angles P-C4'-P energy: -39.193 tors. eta vs tors. theta energy: -70.112 Dist. restrs. and SS energy: 18.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -908.751377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.751377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.611136 (E_RNA) where: Base-Base interactions energy: -664.184 where: short stacking energy: -259.658 Base-Backbone interact. energy: -0.076 local terms energy: -257.351311 where: bonds (distance) C4'-P energy: -45.801 bonds (distance) P-C4' energy: -48.665 flat angles C4'-P-C4' energy: -52.890 flat angles P-C4'-P energy: -33.873 tors. eta vs tors. theta energy: -76.122 Dist. restrs. and SS energy: 12.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -1129.615693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.615693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.667411 (E_RNA) where: Base-Base interactions energy: -834.641 where: short stacking energy: -341.275 Base-Backbone interact. energy: 5.389 local terms energy: -320.415019 where: bonds (distance) C4'-P energy: -60.811 bonds (distance) P-C4' energy: -60.058 flat angles C4'-P-C4' energy: -63.650 flat angles P-C4'-P energy: -42.158 tors. eta vs tors. theta energy: -93.739 Dist. restrs. and SS energy: 20.052 (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: 3 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -1104.500727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.500727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.178695 (E_RNA) where: Base-Base interactions energy: -799.007 where: short stacking energy: -327.635 Base-Backbone interact. energy: 2.155 local terms energy: -327.326988 where: bonds (distance) C4'-P energy: -55.349 bonds (distance) P-C4' energy: -61.479 flat angles C4'-P-C4' energy: -66.534 flat angles P-C4'-P energy: -47.292 tors. eta vs tors. theta energy: -96.673 Dist. restrs. and SS energy: 19.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -1087.451097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.451097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.810893 (E_RNA) where: Base-Base interactions energy: -802.976 where: short stacking energy: -314.395 Base-Backbone interact. energy: 1.441 local terms energy: -304.275657 where: bonds (distance) C4'-P energy: -51.706 bonds (distance) P-C4' energy: -50.596 flat angles C4'-P-C4' energy: -65.193 flat angles P-C4'-P energy: -45.011 tors. eta vs tors. theta energy: -91.770 Dist. restrs. and SS energy: 18.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -1067.262301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.262301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.098777 (E_RNA) where: Base-Base interactions energy: -770.033 where: short stacking energy: -318.094 Base-Backbone interact. energy: -1.483 local terms energy: -310.582026 where: bonds (distance) C4'-P energy: -53.921 bonds (distance) P-C4' energy: -54.943 flat angles C4'-P-C4' energy: -64.338 flat angles P-C4'-P energy: -43.987 tors. eta vs tors. theta energy: -93.394 Dist. restrs. and SS energy: 14.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -1034.792368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.792368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.972066 (E_RNA) where: Base-Base interactions energy: -752.097 where: short stacking energy: -298.180 Base-Backbone interact. energy: -2.000 local terms energy: -299.874934 where: bonds (distance) C4'-P energy: -53.996 bonds (distance) P-C4' energy: -50.949 flat angles C4'-P-C4' energy: -62.787 flat angles P-C4'-P energy: -47.703 tors. eta vs tors. theta energy: -84.440 Dist. restrs. and SS energy: 19.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -1004.601940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.601940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.260361 (E_RNA) where: Base-Base interactions energy: -750.220 where: short stacking energy: -312.119 Base-Backbone interact. energy: 5.057 local terms energy: -277.097763 where: bonds (distance) C4'-P energy: -41.308 bonds (distance) P-C4' energy: -47.826 flat angles C4'-P-C4' energy: -54.922 flat angles P-C4'-P energy: -47.700 tors. eta vs tors. theta energy: -85.341 Dist. restrs. and SS energy: 17.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -985.082578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.082578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.618755 (E_RNA) where: Base-Base interactions energy: -730.884 where: short stacking energy: -303.087 Base-Backbone interact. energy: 0.305 local terms energy: -271.039911 where: bonds (distance) C4'-P energy: -44.794 bonds (distance) P-C4' energy: -46.690 flat angles C4'-P-C4' energy: -49.819 flat angles P-C4'-P energy: -40.215 tors. eta vs tors. theta energy: -89.523 Dist. restrs. and SS energy: 16.536 (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: 8 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -925.836895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.836895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.713068 (E_RNA) where: Base-Base interactions energy: -686.988 where: short stacking energy: -273.868 Base-Backbone interact. energy: 4.526 local terms energy: -258.251153 where: bonds (distance) C4'-P energy: -38.641 bonds (distance) P-C4' energy: -47.418 flat angles C4'-P-C4' energy: -61.374 flat angles P-C4'-P energy: -34.363 tors. eta vs tors. theta energy: -76.455 Dist. restrs. and SS energy: 14.876 (S_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: 308 Temperature: 1.300000 Total energy: -914.391838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.391838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.520646 (E_RNA) where: Base-Base interactions energy: -681.604 where: short stacking energy: -257.843 Base-Backbone interact. energy: 4.844 local terms energy: -252.760655 where: bonds (distance) C4'-P energy: -43.728 bonds (distance) P-C4' energy: -55.173 flat angles C4'-P-C4' energy: -51.494 flat angles P-C4'-P energy: -33.005 tors. eta vs tors. theta energy: -69.362 Dist. restrs. and SS energy: 15.129 (S_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: 308 Temperature: 1.350000 Total energy: -897.199747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.199747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.972876 (E_RNA) where: Base-Base interactions energy: -667.772 where: short stacking energy: -269.531 Base-Backbone interact. energy: 1.016 local terms energy: -246.216209 where: bonds (distance) C4'-P energy: -49.548 bonds (distance) P-C4' energy: -35.706 flat angles C4'-P-C4' energy: -49.558 flat angles P-C4'-P energy: -43.611 tors. eta vs tors. theta energy: -67.792 Dist. restrs. and SS energy: 15.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -1136.686620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.686620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.790426 (E_RNA) where: Base-Base interactions energy: -835.849 where: short stacking energy: -333.441 Base-Backbone interact. energy: 5.512 local terms energy: -325.453642 where: bonds (distance) C4'-P energy: -61.407 bonds (distance) P-C4' energy: -52.303 flat angles C4'-P-C4' energy: -68.853 flat angles P-C4'-P energy: -46.724 tors. eta vs tors. theta energy: -96.167 Dist. restrs. and SS energy: 19.104 (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: 3 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -1100.324729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.324729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.491629 (E_RNA) where: Base-Base interactions energy: -802.785 where: short stacking energy: -324.299 Base-Backbone interact. energy: 3.887 local terms energy: -324.593850 where: bonds (distance) C4'-P energy: -59.938 bonds (distance) P-C4' energy: -55.977 flat angles C4'-P-C4' energy: -68.752 flat angles P-C4'-P energy: -42.061 tors. eta vs tors. theta energy: -97.866 Dist. restrs. and SS energy: 23.167 (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: 4 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -1091.877038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.877038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.646462 (E_RNA) where: Base-Base interactions energy: -809.126 where: short stacking energy: -324.242 Base-Backbone interact. energy: 0.092 local terms energy: -304.612444 where: bonds (distance) C4'-P energy: -55.703 bonds (distance) P-C4' energy: -53.836 flat angles C4'-P-C4' energy: -64.489 flat angles P-C4'-P energy: -35.149 tors. eta vs tors. theta energy: -95.436 Dist. restrs. and SS energy: 21.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -1075.974975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.974975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.378831 (E_RNA) where: Base-Base interactions energy: -798.220 where: short stacking energy: -313.658 Base-Backbone interact. energy: 1.377 local terms energy: -294.536121 where: bonds (distance) C4'-P energy: -58.730 bonds (distance) P-C4' energy: -51.373 flat angles C4'-P-C4' energy: -62.518 flat angles P-C4'-P energy: -33.725 tors. eta vs tors. theta energy: -88.189 Dist. restrs. and SS energy: 15.404 (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: 2 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -1035.034109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.034109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.976033 (E_RNA) where: Base-Base interactions energy: -766.379 where: short stacking energy: -310.609 Base-Backbone interact. energy: -1.508 local terms energy: -287.089510 where: bonds (distance) C4'-P energy: -40.948 bonds (distance) P-C4' energy: -51.727 flat angles C4'-P-C4' energy: -62.259 flat angles P-C4'-P energy: -45.709 tors. eta vs tors. theta energy: -86.447 Dist. restrs. and SS energy: 19.942 (S_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: 309 Temperature: 1.150000 Total energy: -984.395360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.395360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.208642 (E_RNA) where: Base-Base interactions energy: -716.718 where: short stacking energy: -278.967 Base-Backbone interact. energy: -1.231 local terms energy: -283.259104 where: bonds (distance) C4'-P energy: -50.184 bonds (distance) P-C4' energy: -56.864 flat angles C4'-P-C4' energy: -62.324 flat angles P-C4'-P energy: -37.994 tors. eta vs tors. theta energy: -75.892 Dist. restrs. and SS energy: 16.813 (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: 5 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -978.342486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.342486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.019828 (E_RNA) where: Base-Base interactions energy: -707.440 where: short stacking energy: -280.325 Base-Backbone interact. energy: -1.626 local terms energy: -286.953701 where: bonds (distance) C4'-P energy: -56.549 bonds (distance) P-C4' energy: -48.393 flat angles C4'-P-C4' energy: -64.169 flat angles P-C4'-P energy: -38.598 tors. eta vs tors. theta energy: -79.244 Dist. restrs. and SS energy: 17.677 (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: 8 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -950.858533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.858533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.099822 (E_RNA) where: Base-Base interactions energy: -713.185 where: short stacking energy: -274.171 Base-Backbone interact. energy: 6.253 local terms energy: -259.167681 where: bonds (distance) C4'-P energy: -41.924 bonds (distance) P-C4' energy: -47.432 flat angles C4'-P-C4' energy: -56.474 flat angles P-C4'-P energy: -37.480 tors. eta vs tors. theta energy: -75.859 Dist. restrs. and SS energy: 15.241 (S_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: 309 Temperature: 1.300000 Total energy: -933.150195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.150195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.957209 (E_RNA) where: Base-Base interactions energy: -687.473 where: short stacking energy: -269.204 Base-Backbone interact. energy: 0.049 local terms energy: -259.533101 where: bonds (distance) C4'-P energy: -41.058 bonds (distance) P-C4' energy: -54.508 flat angles C4'-P-C4' energy: -57.815 flat angles P-C4'-P energy: -36.047 tors. eta vs tors. theta energy: -70.105 Dist. restrs. and SS energy: 13.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -893.863261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.863261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.877220 (E_RNA) where: Base-Base interactions energy: -668.023 where: short stacking energy: -246.734 Base-Backbone interact. energy: -2.667 local terms energy: -241.187672 where: bonds (distance) C4'-P energy: -35.276 bonds (distance) P-C4' energy: -48.572 flat angles C4'-P-C4' energy: -52.443 flat angles P-C4'-P energy: -28.308 tors. eta vs tors. theta energy: -76.588 Dist. restrs. and SS energy: 18.014 (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: 3 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -1129.124473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.124473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.981148 (E_RNA) where: Base-Base interactions energy: -841.555 where: short stacking energy: -337.872 Base-Backbone interact. energy: 5.053 local terms energy: -313.479721 where: bonds (distance) C4'-P energy: -50.245 bonds (distance) P-C4' energy: -53.346 flat angles C4'-P-C4' energy: -72.256 flat angles P-C4'-P energy: -46.211 tors. eta vs tors. theta energy: -91.421 Dist. restrs. and SS energy: 20.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -1115.399003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.399003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.966179 (E_RNA) where: Base-Base interactions energy: -818.462 where: short stacking energy: -327.508 Base-Backbone interact. energy: 6.646 local terms energy: -322.149989 where: bonds (distance) C4'-P energy: -44.593 bonds (distance) P-C4' energy: -69.467 flat angles C4'-P-C4' energy: -71.284 flat angles P-C4'-P energy: -46.259 tors. eta vs tors. theta energy: -90.548 Dist. restrs. and SS energy: 18.567 (S_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: 310 Temperature: 1.000000 Total energy: -1085.017492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.017492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.498371 (E_RNA) where: Base-Base interactions energy: -779.610 where: short stacking energy: -314.267 Base-Backbone interact. energy: 1.920 local terms energy: -321.808711 where: bonds (distance) C4'-P energy: -60.706 bonds (distance) P-C4' energy: -55.883 flat angles C4'-P-C4' energy: -65.970 flat angles P-C4'-P energy: -51.838 tors. eta vs tors. theta energy: -87.412 Dist. restrs. and SS energy: 14.481 (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: 4 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -1064.254760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.254760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.310924 (E_RNA) where: Base-Base interactions energy: -784.754 where: short stacking energy: -313.955 Base-Backbone interact. energy: -1.187 local terms energy: -301.370446 where: bonds (distance) C4'-P energy: -52.432 bonds (distance) P-C4' energy: -52.708 flat angles C4'-P-C4' energy: -64.048 flat angles P-C4'-P energy: -42.730 tors. eta vs tors. theta energy: -89.452 Dist. restrs. and SS energy: 23.056 (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: 2 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -1036.440617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.440617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.661818 (E_RNA) where: Base-Base interactions energy: -764.218 where: short stacking energy: -314.264 Base-Backbone interact. energy: -0.294 local terms energy: -293.150332 where: bonds (distance) C4'-P energy: -47.139 bonds (distance) P-C4' energy: -61.823 flat angles C4'-P-C4' energy: -61.596 flat angles P-C4'-P energy: -36.426 tors. eta vs tors. theta energy: -86.167 Dist. restrs. and SS energy: 21.221 (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: 1 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -987.101658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.101658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.950059 (E_RNA) where: Base-Base interactions energy: -737.263 where: short stacking energy: -290.353 Base-Backbone interact. energy: -0.110 local terms energy: -267.577331 where: bonds (distance) C4'-P energy: -51.844 bonds (distance) P-C4' energy: -37.781 flat angles C4'-P-C4' energy: -58.902 flat angles P-C4'-P energy: -43.228 tors. eta vs tors. theta energy: -75.822 Dist. restrs. and SS energy: 17.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -994.891228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.891228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.810316 (E_RNA) where: Base-Base interactions energy: -738.104 where: short stacking energy: -291.253 Base-Backbone interact. energy: 0.467 local terms energy: -272.174031 where: bonds (distance) C4'-P energy: -46.420 bonds (distance) P-C4' energy: -52.531 flat angles C4'-P-C4' energy: -57.980 flat angles P-C4'-P energy: -36.999 tors. eta vs tors. theta energy: -78.245 Dist. restrs. and SS energy: 14.919 (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: 8 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -950.650513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.650513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.491589 (E_RNA) where: Base-Base interactions energy: -689.833 where: short stacking energy: -265.499 Base-Backbone interact. energy: 3.089 local terms energy: -275.747372 where: bonds (distance) C4'-P energy: -52.144 bonds (distance) P-C4' energy: -46.964 flat angles C4'-P-C4' energy: -57.158 flat angles P-C4'-P energy: -39.978 tors. eta vs tors. theta energy: -79.504 Dist. restrs. and SS energy: 11.841 (S_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: 310 Temperature: 1.300000 Total energy: -941.506148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.506148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.134706 (E_RNA) where: Base-Base interactions energy: -704.829 where: short stacking energy: -277.532 Base-Backbone interact. energy: 5.639 local terms energy: -257.945069 where: bonds (distance) C4'-P energy: -46.554 bonds (distance) P-C4' energy: -58.832 flat angles C4'-P-C4' energy: -50.778 flat angles P-C4'-P energy: -26.973 tors. eta vs tors. theta energy: -74.808 Dist. restrs. and SS energy: 15.629 (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: 9 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -858.036871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.036871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.789171 (E_RNA) where: Base-Base interactions energy: -645.607 where: short stacking energy: -249.894 Base-Backbone interact. energy: -1.427 local terms energy: -223.755617 where: bonds (distance) C4'-P energy: -40.936 bonds (distance) P-C4' energy: -41.975 flat angles C4'-P-C4' energy: -49.093 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -66.438 Dist. restrs. and SS energy: 12.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -1118.630741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.630741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.350016 (E_RNA) where: Base-Base interactions energy: -824.338 where: short stacking energy: -318.890 Base-Backbone interact. energy: 4.746 local terms energy: -317.757963 where: bonds (distance) C4'-P energy: -56.103 bonds (distance) P-C4' energy: -62.367 flat angles C4'-P-C4' energy: -66.123 flat angles P-C4'-P energy: -42.078 tors. eta vs tors. theta energy: -91.086 Dist. restrs. and SS energy: 18.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -1108.124078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.124078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.293670 (E_RNA) where: Base-Base interactions energy: -822.613 where: short stacking energy: -324.892 Base-Backbone interact. energy: 7.223 local terms energy: -313.903211 where: bonds (distance) C4'-P energy: -56.073 bonds (distance) P-C4' energy: -59.829 flat angles C4'-P-C4' energy: -65.234 flat angles P-C4'-P energy: -38.517 tors. eta vs tors. theta energy: -94.250 Dist. restrs. and SS energy: 21.170 (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: 7 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -1088.674077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.674077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.778809 (E_RNA) where: Base-Base interactions energy: -794.804 where: short stacking energy: -310.754 Base-Backbone interact. energy: 5.390 local terms energy: -314.364946 where: bonds (distance) C4'-P energy: -63.064 bonds (distance) P-C4' energy: -58.840 flat angles C4'-P-C4' energy: -59.905 flat angles P-C4'-P energy: -41.745 tors. eta vs tors. theta energy: -90.812 Dist. restrs. and SS energy: 15.105 (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: 4 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -1058.677928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.677928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.968271 (E_RNA) where: Base-Base interactions energy: -771.425 where: short stacking energy: -305.679 Base-Backbone interact. energy: -0.526 local terms energy: -305.016377 where: bonds (distance) C4'-P energy: -54.713 bonds (distance) P-C4' energy: -58.090 flat angles C4'-P-C4' energy: -64.863 flat angles P-C4'-P energy: -36.911 tors. eta vs tors. theta energy: -90.439 Dist. restrs. and SS energy: 18.290 (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: 2 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -1024.959170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.959170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.568956 (E_RNA) where: Base-Base interactions energy: -742.469 where: short stacking energy: -299.052 Base-Backbone interact. energy: -1.646 local terms energy: -303.454362 where: bonds (distance) C4'-P energy: -50.719 bonds (distance) P-C4' energy: -64.143 flat angles C4'-P-C4' energy: -61.329 flat angles P-C4'-P energy: -36.440 tors. eta vs tors. theta energy: -90.823 Dist. restrs. and SS energy: 22.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -998.009706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.009706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.476026 (E_RNA) where: Base-Base interactions energy: -742.897 where: short stacking energy: -303.352 Base-Backbone interact. energy: 4.295 local terms energy: -274.873816 where: bonds (distance) C4'-P energy: -45.013 bonds (distance) P-C4' energy: -36.044 flat angles C4'-P-C4' energy: -63.833 flat angles P-C4'-P energy: -42.279 tors. eta vs tors. theta energy: -87.705 Dist. restrs. and SS energy: 15.466 (S_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: 311 Temperature: 1.200000 Total energy: -992.836459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.836459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.593905 (E_RNA) where: Base-Base interactions energy: -734.911 where: short stacking energy: -291.931 Base-Backbone interact. energy: 4.528 local terms energy: -277.210462 where: bonds (distance) C4'-P energy: -51.241 bonds (distance) P-C4' energy: -44.325 flat angles C4'-P-C4' energy: -60.918 flat angles P-C4'-P energy: -37.782 tors. eta vs tors. theta energy: -82.944 Dist. restrs. and SS energy: 14.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -936.062885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.062885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.037408 (E_RNA) where: Base-Base interactions energy: -701.112 where: short stacking energy: -265.766 Base-Backbone interact. energy: 6.633 local terms energy: -255.558652 where: bonds (distance) C4'-P energy: -35.203 bonds (distance) P-C4' energy: -42.665 flat angles C4'-P-C4' energy: -60.873 flat angles P-C4'-P energy: -44.038 tors. eta vs tors. theta energy: -72.780 Dist. restrs. and SS energy: 13.975 (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: 8 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -929.672110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.672110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.082580 (E_RNA) where: Base-Base interactions energy: -697.049 where: short stacking energy: -277.647 Base-Backbone interact. energy: 5.771 local terms energy: -250.804381 where: bonds (distance) C4'-P energy: -48.180 bonds (distance) P-C4' energy: -43.811 flat angles C4'-P-C4' energy: -50.142 flat angles P-C4'-P energy: -35.196 tors. eta vs tors. theta energy: -73.475 Dist. restrs. and SS energy: 12.410 (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: 9 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -839.942457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.942457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.824049 (E_RNA) where: Base-Base interactions energy: -629.645 where: short stacking energy: -246.356 Base-Backbone interact. energy: 4.649 local terms energy: -226.828593 where: bonds (distance) C4'-P energy: -37.633 bonds (distance) P-C4' energy: -37.482 flat angles C4'-P-C4' energy: -58.955 flat angles P-C4'-P energy: -32.172 tors. eta vs tors. theta energy: -60.587 Dist. restrs. and SS energy: 11.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -1113.870458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.870458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.366325 (E_RNA) where: Base-Base interactions energy: -826.545 where: short stacking energy: -332.870 Base-Backbone interact. energy: 4.074 local terms energy: -312.895732 where: bonds (distance) C4'-P energy: -54.254 bonds (distance) P-C4' energy: -51.423 flat angles C4'-P-C4' energy: -67.722 flat angles P-C4'-P energy: -48.564 tors. eta vs tors. theta energy: -90.933 Dist. restrs. and SS energy: 21.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -1107.025346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.025346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.603853 (E_RNA) where: Base-Base interactions energy: -825.430 where: short stacking energy: -314.543 Base-Backbone interact. energy: 5.311 local terms energy: -307.485713 where: bonds (distance) C4'-P energy: -56.911 bonds (distance) P-C4' energy: -48.982 flat angles C4'-P-C4' energy: -67.966 flat angles P-C4'-P energy: -40.358 tors. eta vs tors. theta energy: -93.269 Dist. restrs. and SS energy: 20.579 (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: 4 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -1092.980040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.980040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.998955 (E_RNA) where: Base-Base interactions energy: -793.354 where: short stacking energy: -322.681 Base-Backbone interact. energy: 0.682 local terms energy: -323.327192 where: bonds (distance) C4'-P energy: -58.467 bonds (distance) P-C4' energy: -62.671 flat angles C4'-P-C4' energy: -69.110 flat angles P-C4'-P energy: -44.485 tors. eta vs tors. theta energy: -88.594 Dist. restrs. and SS energy: 23.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -1070.937708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.937708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.535950 (E_RNA) where: Base-Base interactions energy: -774.174 where: short stacking energy: -308.978 Base-Backbone interact. energy: -1.948 local terms energy: -310.414448 where: bonds (distance) C4'-P energy: -58.385 bonds (distance) P-C4' energy: -58.850 flat angles C4'-P-C4' energy: -59.261 flat angles P-C4'-P energy: -34.645 tors. eta vs tors. theta energy: -99.273 Dist. restrs. and SS energy: 15.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -1032.278907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.278907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.781643 (E_RNA) where: Base-Base interactions energy: -736.106 where: short stacking energy: -298.204 Base-Backbone interact. energy: -0.512 local terms energy: -316.163490 where: bonds (distance) C4'-P energy: -53.304 bonds (distance) P-C4' energy: -64.195 flat angles C4'-P-C4' energy: -67.899 flat angles P-C4'-P energy: -39.409 tors. eta vs tors. theta energy: -91.356 Dist. restrs. and SS energy: 20.503 (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: 5 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -1024.060213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.060213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.075355 (E_RNA) where: Base-Base interactions energy: -744.623 where: short stacking energy: -301.652 Base-Backbone interact. energy: 0.075 local terms energy: -297.527755 where: bonds (distance) C4'-P energy: -53.811 bonds (distance) P-C4' energy: -51.972 flat angles C4'-P-C4' energy: -64.572 flat angles P-C4'-P energy: -40.904 tors. eta vs tors. theta energy: -86.269 Dist. restrs. and SS energy: 18.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -1012.310936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.310936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.273991 (E_RNA) where: Base-Base interactions energy: -768.856 where: short stacking energy: -310.240 Base-Backbone interact. energy: 3.426 local terms energy: -262.843627 where: bonds (distance) C4'-P energy: -33.131 bonds (distance) P-C4' energy: -41.942 flat angles C4'-P-C4' energy: -63.278 flat angles P-C4'-P energy: -34.178 tors. eta vs tors. theta energy: -90.315 Dist. restrs. and SS energy: 15.963 (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: 1 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -938.724164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.724164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.632998 (E_RNA) where: Base-Base interactions energy: -728.108 where: short stacking energy: -278.163 Base-Backbone interact. energy: 7.419 local terms energy: -235.943654 where: bonds (distance) C4'-P energy: -24.311 bonds (distance) P-C4' energy: -45.943 flat angles C4'-P-C4' energy: -59.372 flat angles P-C4'-P energy: -33.206 tors. eta vs tors. theta energy: -73.112 Dist. restrs. and SS energy: 17.909 (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: 8 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -897.524523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.524523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.299158 (E_RNA) where: Base-Base interactions energy: -674.055 where: short stacking energy: -263.415 Base-Backbone interact. energy: 8.412 local terms energy: -247.655757 where: bonds (distance) C4'-P energy: -42.001 bonds (distance) P-C4' energy: -43.568 flat angles C4'-P-C4' energy: -52.242 flat angles P-C4'-P energy: -37.039 tors. eta vs tors. theta energy: -72.806 Dist. restrs. and SS energy: 15.775 (S_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: 312 Temperature: 1.350000 Total energy: -823.031033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.031033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.368531 (E_RNA) where: Base-Base interactions energy: -623.399 where: short stacking energy: -238.466 Base-Backbone interact. energy: 6.345 local terms energy: -225.314417 where: bonds (distance) C4'-P energy: -35.940 bonds (distance) P-C4' energy: -49.187 flat angles C4'-P-C4' energy: -48.362 flat angles P-C4'-P energy: -34.137 tors. eta vs tors. theta energy: -57.688 Dist. restrs. and SS energy: 19.337 (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: 10 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -1119.854067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.854067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.852817 (E_RNA) where: Base-Base interactions energy: -825.527 where: short stacking energy: -324.472 Base-Backbone interact. energy: 5.193 local terms energy: -318.518945 where: bonds (distance) C4'-P energy: -58.442 bonds (distance) P-C4' energy: -46.525 flat angles C4'-P-C4' energy: -66.597 flat angles P-C4'-P energy: -55.328 tors. eta vs tors. theta energy: -91.627 Dist. restrs. and SS energy: 18.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -1094.219344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.219344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.096680 (E_RNA) where: Base-Base interactions energy: -797.579 where: short stacking energy: -314.955 Base-Backbone interact. energy: -0.292 local terms energy: -317.226175 where: bonds (distance) C4'-P energy: -56.151 bonds (distance) P-C4' energy: -61.490 flat angles C4'-P-C4' energy: -67.485 flat angles P-C4'-P energy: -42.164 tors. eta vs tors. theta energy: -89.936 Dist. restrs. and SS energy: 20.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -1069.620587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.620587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.222856 (E_RNA) where: Base-Base interactions energy: -794.033 where: short stacking energy: -319.597 Base-Backbone interact. energy: 6.663 local terms energy: -301.852876 where: bonds (distance) C4'-P energy: -50.381 bonds (distance) P-C4' energy: -53.664 flat angles C4'-P-C4' energy: -67.465 flat angles P-C4'-P energy: -40.284 tors. eta vs tors. theta energy: -90.059 Dist. restrs. and SS energy: 19.602 (S_DIST_RNA) chem. 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: -1056.058219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.058219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.775097 (E_RNA) where: Base-Base interactions energy: -770.082 where: short stacking energy: -307.234 Base-Backbone interact. energy: 6.067 local terms energy: -313.760034 where: bonds (distance) C4'-P energy: -51.681 bonds (distance) P-C4' energy: -53.429 flat angles C4'-P-C4' energy: -71.765 flat angles P-C4'-P energy: -49.375 tors. eta vs tors. theta energy: -87.509 Dist. restrs. and SS energy: 21.717 (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: 7 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -1034.214282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.214282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.340786 (E_RNA) where: Base-Base interactions energy: -770.173 where: short stacking energy: -312.287 Base-Backbone interact. energy: 4.955 local terms energy: -283.122683 where: bonds (distance) C4'-P energy: -51.384 bonds (distance) P-C4' energy: -47.260 flat angles C4'-P-C4' energy: -59.913 flat angles P-C4'-P energy: -42.992 tors. eta vs tors. theta energy: -81.575 Dist. restrs. and SS energy: 14.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -996.728505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.728505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.873760 (E_RNA) where: Base-Base interactions energy: -729.472 where: short stacking energy: -273.543 Base-Backbone interact. energy: 3.777 local terms energy: -291.178871 where: bonds (distance) C4'-P energy: -42.904 bonds (distance) P-C4' energy: -61.970 flat angles C4'-P-C4' energy: -62.036 flat angles P-C4'-P energy: -40.401 tors. eta vs tors. theta energy: -83.868 Dist. restrs. and SS energy: 20.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -998.172938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.172938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.230528 (E_RNA) where: Base-Base interactions energy: -740.452 where: short stacking energy: -286.562 Base-Backbone interact. energy: 4.924 local terms energy: -280.702227 where: bonds (distance) C4'-P energy: -43.641 bonds (distance) P-C4' energy: -46.805 flat angles C4'-P-C4' energy: -67.097 flat angles P-C4'-P energy: -39.463 tors. eta vs tors. theta energy: -83.696 Dist. restrs. and SS energy: 18.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -940.224557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.224557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.200560 (E_RNA) where: Base-Base interactions energy: -696.514 where: short stacking energy: -267.292 Base-Backbone interact. energy: 2.550 local terms energy: -261.236642 where: bonds (distance) C4'-P energy: -41.127 bonds (distance) P-C4' energy: -49.967 flat angles C4'-P-C4' energy: -53.541 flat angles P-C4'-P energy: -45.120 tors. eta vs tors. theta energy: -71.481 Dist. restrs. and SS energy: 14.976 (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: 8 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -915.607974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.607974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.999201 (E_RNA) where: Base-Base interactions energy: -688.161 where: short stacking energy: -271.919 Base-Backbone interact. energy: 10.211 local terms energy: -256.049403 where: bonds (distance) C4'-P energy: -56.699 bonds (distance) P-C4' energy: -58.007 flat angles C4'-P-C4' energy: -50.210 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -65.690 Dist. restrs. and SS energy: 18.391 (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: 9 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -859.777646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.777646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.702381 (E_RNA) where: Base-Base interactions energy: -649.452 where: short stacking energy: -264.317 Base-Backbone interact. energy: 1.889 local terms energy: -226.139582 where: bonds (distance) C4'-P energy: -47.071 bonds (distance) P-C4' energy: -27.404 flat angles C4'-P-C4' energy: -55.004 flat angles P-C4'-P energy: -29.626 tors. eta vs tors. theta energy: -67.034 Dist. restrs. and SS energy: 13.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -1114.228227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.228227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.122879 (E_RNA) where: Base-Base interactions energy: -818.046 where: short stacking energy: -320.279 Base-Backbone interact. energy: 4.614 local terms energy: -321.691137 where: bonds (distance) C4'-P energy: -57.921 bonds (distance) P-C4' energy: -61.327 flat angles C4'-P-C4' energy: -67.881 flat angles P-C4'-P energy: -44.677 tors. eta vs tors. theta energy: -89.885 Dist. restrs. and SS energy: 20.895 (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: 4 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -1105.640207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.640207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.642924 (E_RNA) where: Base-Base interactions energy: -813.836 where: short stacking energy: -318.403 Base-Backbone interact. energy: 5.056 local terms energy: -316.862387 where: bonds (distance) C4'-P energy: -59.581 bonds (distance) P-C4' energy: -50.221 flat angles C4'-P-C4' energy: -66.126 flat angles P-C4'-P energy: -47.605 tors. eta vs tors. theta energy: -93.330 Dist. restrs. and SS energy: 20.003 (S_DIST_RNA) chem. 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: -1063.559865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.559865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.798582 (E_RNA) where: Base-Base interactions energy: -795.764 where: short stacking energy: -320.370 Base-Backbone interact. energy: 5.208 local terms energy: -294.242800 where: bonds (distance) C4'-P energy: -50.799 bonds (distance) P-C4' energy: -51.307 flat angles C4'-P-C4' energy: -62.714 flat angles P-C4'-P energy: -37.959 tors. eta vs tors. theta energy: -91.464 Dist. restrs. and SS energy: 21.239 (S_DIST_RNA) chem. 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: -1056.641856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.641856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.215242 (E_RNA) where: Base-Base interactions energy: -775.777 where: short stacking energy: -304.627 Base-Backbone interact. energy: 4.636 local terms energy: -306.073883 where: bonds (distance) C4'-P energy: -48.910 bonds (distance) P-C4' energy: -51.558 flat angles C4'-P-C4' energy: -66.533 flat angles P-C4'-P energy: -53.819 tors. eta vs tors. theta energy: -85.254 Dist. restrs. and SS energy: 20.573 (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: 7 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -1026.075843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.075843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.885971 (E_RNA) where: Base-Base interactions energy: -747.735 where: short stacking energy: -299.343 Base-Backbone interact. energy: -0.899 local terms energy: -292.252312 where: bonds (distance) C4'-P energy: -51.706 bonds (distance) P-C4' energy: -43.874 flat angles C4'-P-C4' energy: -64.624 flat angles P-C4'-P energy: -45.659 tors. eta vs tors. theta energy: -86.388 Dist. restrs. and SS energy: 14.810 (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: 314 Temperature: 1.150000 Total energy: -985.428747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.428747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.435733 (E_RNA) where: Base-Base interactions energy: -735.456 where: short stacking energy: -288.932 Base-Backbone interact. energy: 4.309 local terms energy: -270.288896 where: bonds (distance) C4'-P energy: -37.088 bonds (distance) P-C4' energy: -49.793 flat angles C4'-P-C4' energy: -54.103 flat angles P-C4'-P energy: -41.214 tors. eta vs tors. theta energy: -88.092 Dist. restrs. and SS energy: 16.007 (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: 6 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -994.591352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.591352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.863663 (E_RNA) where: Base-Base interactions energy: -730.035 where: short stacking energy: -287.848 Base-Backbone interact. energy: -0.720 local terms energy: -281.109605 where: bonds (distance) C4'-P energy: -48.992 bonds (distance) P-C4' energy: -48.621 flat angles C4'-P-C4' energy: -58.853 flat angles P-C4'-P energy: -44.255 tors. eta vs tors. theta energy: -80.388 Dist. restrs. and SS energy: 17.272 (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: 1 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -932.616712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.616712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.473350 (E_RNA) where: Base-Base interactions energy: -697.207 where: short stacking energy: -273.818 Base-Backbone interact. energy: 4.448 local terms energy: -253.713910 where: bonds (distance) C4'-P energy: -44.623 bonds (distance) P-C4' energy: -48.202 flat angles C4'-P-C4' energy: -57.222 flat angles P-C4'-P energy: -35.998 tors. eta vs tors. theta energy: -67.669 Dist. restrs. and SS energy: 13.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -951.435516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.435516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.125384 (E_RNA) where: Base-Base interactions energy: -701.497 where: short stacking energy: -276.277 Base-Backbone interact. energy: 7.201 local terms energy: -273.829157 where: bonds (distance) C4'-P energy: -46.591 bonds (distance) P-C4' energy: -54.159 flat angles C4'-P-C4' energy: -60.969 flat angles P-C4'-P energy: -34.156 tors. eta vs tors. theta energy: -77.955 Dist. restrs. and SS energy: 16.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -837.089577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.089577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.045041 (E_RNA) where: Base-Base interactions energy: -622.850 where: short stacking energy: -240.157 Base-Backbone interact. energy: -0.249 local terms energy: -227.945744 where: bonds (distance) C4'-P energy: -51.640 bonds (distance) P-C4' energy: -36.810 flat angles C4'-P-C4' energy: -48.803 flat angles P-C4'-P energy: -31.277 tors. eta vs tors. theta energy: -59.416 Dist. restrs. and SS energy: 13.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -1122.332462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.332462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.464206 (E_RNA) where: Base-Base interactions energy: -831.005 where: short stacking energy: -321.867 Base-Backbone interact. energy: 5.710 local terms energy: -316.169459 where: bonds (distance) C4'-P energy: -57.607 bonds (distance) P-C4' energy: -60.703 flat angles C4'-P-C4' energy: -62.265 flat angles P-C4'-P energy: -42.345 tors. eta vs tors. theta energy: -93.249 Dist. restrs. and SS energy: 19.132 (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: 315 Temperature: 0.950000 Total energy: -1078.879960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.879960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.366148 (E_RNA) where: Base-Base interactions energy: -790.442 where: short stacking energy: -315.160 Base-Backbone interact. energy: 4.373 local terms energy: -315.296971 where: bonds (distance) C4'-P energy: -58.268 bonds (distance) P-C4' energy: -59.778 flat angles C4'-P-C4' energy: -63.514 flat angles P-C4'-P energy: -43.035 tors. eta vs tors. theta energy: -90.702 Dist. restrs. and SS energy: 22.486 (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: 4 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -1091.968620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.968620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.170909 (E_RNA) where: Base-Base interactions energy: -818.817 where: short stacking energy: -334.301 Base-Backbone interact. energy: -0.967 local terms energy: -293.387333 where: bonds (distance) C4'-P energy: -37.972 bonds (distance) P-C4' energy: -56.616 flat angles C4'-P-C4' energy: -58.277 flat angles P-C4'-P energy: -47.203 tors. eta vs tors. theta energy: -93.320 Dist. restrs. and SS energy: 21.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -1054.773392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.773392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.162556 (E_RNA) where: Base-Base interactions energy: -794.218 where: short stacking energy: -319.110 Base-Backbone interact. energy: 4.741 local terms energy: -286.685637 where: bonds (distance) C4'-P energy: -51.181 bonds (distance) P-C4' energy: -54.594 flat angles C4'-P-C4' energy: -53.032 flat angles P-C4'-P energy: -38.419 tors. eta vs tors. theta energy: -89.459 Dist. restrs. and SS energy: 21.389 (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: 7 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -1065.201080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.201080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.880373 (E_RNA) where: Base-Base interactions energy: -786.624 where: short stacking energy: -323.032 Base-Backbone interact. energy: 5.622 local terms energy: -301.877650 where: bonds (distance) C4'-P energy: -52.944 bonds (distance) P-C4' energy: -47.658 flat angles C4'-P-C4' energy: -62.104 flat angles P-C4'-P energy: -44.844 tors. eta vs tors. theta energy: -94.328 Dist. restrs. and SS energy: 17.679 (S_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: 315 Temperature: 1.150000 Total energy: -1045.509146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.509146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.649578 (E_RNA) where: Base-Base interactions energy: -767.967 where: short stacking energy: -307.435 Base-Backbone interact. energy: -0.468 local terms energy: -292.215247 where: bonds (distance) C4'-P energy: -61.036 bonds (distance) P-C4' energy: -40.952 flat angles C4'-P-C4' energy: -64.985 flat angles P-C4'-P energy: -36.491 tors. eta vs tors. theta energy: -88.752 Dist. restrs. and SS energy: 15.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -975.808362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.808362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.713158 (E_RNA) where: Base-Base interactions energy: -724.025 where: short stacking energy: -277.597 Base-Backbone interact. energy: -1.051 local terms energy: -265.636465 where: bonds (distance) C4'-P energy: -47.075 bonds (distance) P-C4' energy: -46.620 flat angles C4'-P-C4' energy: -56.547 flat angles P-C4'-P energy: -34.696 tors. eta vs tors. theta energy: -80.699 Dist. restrs. and SS energy: 14.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -965.386174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.386174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.449203 (E_RNA) where: Base-Base interactions energy: -739.964 where: short stacking energy: -284.107 Base-Backbone interact. energy: 5.080 local terms energy: -249.565127 where: bonds (distance) C4'-P energy: -46.992 bonds (distance) P-C4' energy: -39.864 flat angles C4'-P-C4' energy: -45.817 flat angles P-C4'-P energy: -39.701 tors. eta vs tors. theta energy: -77.191 Dist. restrs. and SS energy: 19.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -918.437264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.437264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.506694 (E_RNA) where: Base-Base interactions energy: -691.366 where: short stacking energy: -277.339 Base-Backbone interact. energy: -1.191 local terms energy: -242.950221 where: bonds (distance) C4'-P energy: -33.550 bonds (distance) P-C4' energy: -47.254 flat angles C4'-P-C4' energy: -56.490 flat angles P-C4'-P energy: -31.587 tors. eta vs tors. theta energy: -74.069 Dist. restrs. and SS energy: 17.069 (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: 315 Temperature: 1.350000 Total energy: -852.854375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.854375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.688445 (E_RNA) where: Base-Base interactions energy: -626.437 where: short stacking energy: -240.372 Base-Backbone interact. energy: -0.250 local terms energy: -243.001650 where: bonds (distance) C4'-P energy: -48.383 bonds (distance) P-C4' energy: -46.480 flat angles C4'-P-C4' energy: -53.040 flat angles P-C4'-P energy: -28.750 tors. eta vs tors. theta energy: -66.348 Dist. restrs. and SS energy: 16.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -1117.055070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.055070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.078485 (E_RNA) where: Base-Base interactions energy: -817.177 where: short stacking energy: -334.183 Base-Backbone interact. energy: 6.699 local terms energy: -326.600083 where: bonds (distance) C4'-P energy: -50.159 bonds (distance) P-C4' energy: -71.217 flat angles C4'-P-C4' energy: -62.958 flat angles P-C4'-P energy: -51.376 tors. eta vs tors. theta energy: -90.890 Dist. restrs. and SS energy: 20.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -1084.442031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.442031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.987482 (E_RNA) where: Base-Base interactions energy: -794.688 where: short stacking energy: -317.131 Base-Backbone interact. energy: 2.340 local terms energy: -313.640109 where: bonds (distance) C4'-P energy: -46.919 bonds (distance) P-C4' energy: -58.884 flat angles C4'-P-C4' energy: -67.363 flat angles P-C4'-P energy: -52.276 tors. eta vs tors. theta energy: -88.199 Dist. restrs. and SS energy: 21.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -1071.882351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.882351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.328269 (E_RNA) where: Base-Base interactions energy: -770.248 where: short stacking energy: -304.010 Base-Backbone interact. energy: -1.458 local terms energy: -320.622594 where: bonds (distance) C4'-P energy: -57.975 bonds (distance) P-C4' energy: -60.352 flat angles C4'-P-C4' energy: -60.325 flat angles P-C4'-P energy: -44.959 tors. eta vs tors. theta energy: -97.012 Dist. restrs. and SS energy: 20.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -1060.229940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.229940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.558914 (E_RNA) where: Base-Base interactions energy: -775.204 where: short stacking energy: -306.905 Base-Backbone interact. energy: -1.635 local terms energy: -306.720809 where: bonds (distance) C4'-P energy: -58.403 bonds (distance) P-C4' energy: -54.506 flat angles C4'-P-C4' energy: -62.972 flat angles P-C4'-P energy: -39.569 tors. eta vs tors. theta energy: -91.270 Dist. restrs. and SS energy: 23.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -1039.595433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.595433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.326280 (E_RNA) where: Base-Base interactions energy: -784.320 where: short stacking energy: -307.789 Base-Backbone interact. energy: 5.896 local terms energy: -273.902268 where: bonds (distance) C4'-P energy: -36.571 bonds (distance) P-C4' energy: -51.822 flat angles C4'-P-C4' energy: -58.951 flat angles P-C4'-P energy: -42.552 tors. eta vs tors. theta energy: -84.007 Dist. restrs. and SS energy: 12.731 (S_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: 316 Temperature: 1.150000 Total energy: -1044.570219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.570219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.235003 (E_RNA) where: Base-Base interactions energy: -755.352 where: short stacking energy: -307.811 Base-Backbone interact. energy: 0.191 local terms energy: -305.073898 where: bonds (distance) C4'-P energy: -51.979 bonds (distance) P-C4' energy: -56.923 flat angles C4'-P-C4' energy: -67.245 flat angles P-C4'-P energy: -41.554 tors. eta vs tors. theta energy: -87.374 Dist. restrs. and SS energy: 15.665 (S_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: 316 Temperature: 1.200000 Total energy: -981.196133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.196133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.499936 (E_RNA) where: Base-Base interactions energy: -734.803 where: short stacking energy: -299.464 Base-Backbone interact. energy: 5.336 local terms energy: -268.033489 where: bonds (distance) C4'-P energy: -39.964 bonds (distance) P-C4' energy: -47.994 flat angles C4'-P-C4' energy: -64.995 flat angles P-C4'-P energy: -32.325 tors. eta vs tors. theta energy: -82.756 Dist. restrs. and SS energy: 16.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -952.553534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.553534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.644349 (E_RNA) where: Base-Base interactions energy: -696.227 where: short stacking energy: -270.115 Base-Backbone interact. energy: 7.567 local terms energy: -280.984235 where: bonds (distance) C4'-P energy: -50.740 bonds (distance) P-C4' energy: -53.249 flat angles C4'-P-C4' energy: -55.276 flat angles P-C4'-P energy: -47.486 tors. eta vs tors. theta energy: -74.233 Dist. restrs. and SS energy: 17.091 (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: 1 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -918.713034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.713034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.036896 (E_RNA) where: Base-Base interactions energy: -673.718 where: short stacking energy: -276.475 Base-Backbone interact. energy: -0.467 local terms energy: -258.851366 where: bonds (distance) C4'-P energy: -40.999 bonds (distance) P-C4' energy: -46.777 flat angles C4'-P-C4' energy: -55.587 flat angles P-C4'-P energy: -30.487 tors. eta vs tors. theta energy: -85.001 Dist. restrs. and SS energy: 14.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -886.970047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.970047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.741262 (E_RNA) where: Base-Base interactions energy: -650.555 where: short stacking energy: -246.918 Base-Backbone interact. energy: -0.899 local terms energy: -249.287433 where: bonds (distance) C4'-P energy: -44.078 bonds (distance) P-C4' energy: -44.005 flat angles C4'-P-C4' energy: -59.795 flat angles P-C4'-P energy: -37.056 tors. eta vs tors. theta energy: -64.354 Dist. restrs. and SS energy: 13.771 (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: 10 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -1111.960711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.960711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.002283 (E_RNA) where: Base-Base interactions energy: -811.147 where: short stacking energy: -326.920 Base-Backbone interact. energy: 4.285 local terms energy: -324.139580 where: bonds (distance) C4'-P energy: -62.350 bonds (distance) P-C4' energy: -60.282 flat angles C4'-P-C4' energy: -67.550 flat angles P-C4'-P energy: -41.047 tors. eta vs tors. theta energy: -92.910 Dist. restrs. and SS energy: 19.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -1103.204444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.204444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.565199 (E_RNA) where: Base-Base interactions energy: -818.836 where: short stacking energy: -335.287 Base-Backbone interact. energy: 0.864 local terms energy: -306.593287 where: bonds (distance) C4'-P energy: -44.801 bonds (distance) P-C4' energy: -57.826 flat angles C4'-P-C4' energy: -63.134 flat angles P-C4'-P energy: -47.802 tors. eta vs tors. theta energy: -93.030 Dist. restrs. and SS energy: 21.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -1059.404554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.404554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.131588 (E_RNA) where: Base-Base interactions energy: -789.032 where: short stacking energy: -320.361 Base-Backbone interact. energy: 5.389 local terms energy: -293.488791 where: bonds (distance) C4'-P energy: -54.133 bonds (distance) P-C4' energy: -45.537 flat angles C4'-P-C4' energy: -61.636 flat angles P-C4'-P energy: -38.797 tors. eta vs tors. theta energy: -93.385 Dist. restrs. and SS energy: 17.727 (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: 7 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -1052.524926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.524926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.960391 (E_RNA) where: Base-Base interactions energy: -766.811 where: short stacking energy: -305.204 Base-Backbone interact. energy: 0.194 local terms energy: -301.342945 where: bonds (distance) C4'-P energy: -57.861 bonds (distance) P-C4' energy: -50.465 flat angles C4'-P-C4' energy: -62.208 flat angles P-C4'-P energy: -41.669 tors. eta vs tors. theta energy: -89.139 Dist. restrs. and SS energy: 15.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -1048.576288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.576288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.996471 (E_RNA) where: Base-Base interactions energy: -766.570 where: short stacking energy: -307.862 Base-Backbone interact. energy: 1.328 local terms energy: -304.754285 where: bonds (distance) C4'-P energy: -49.674 bonds (distance) P-C4' energy: -62.202 flat angles C4'-P-C4' energy: -63.322 flat angles P-C4'-P energy: -35.397 tors. eta vs tors. theta energy: -94.160 Dist. restrs. and SS energy: 21.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -989.697458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.697458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.295220 (E_RNA) where: Base-Base interactions energy: -731.722 where: short stacking energy: -275.464 Base-Backbone interact. energy: 4.914 local terms energy: -277.487606 where: bonds (distance) C4'-P energy: -40.238 bonds (distance) P-C4' energy: -49.641 flat angles C4'-P-C4' energy: -61.695 flat angles P-C4'-P energy: -44.872 tors. eta vs tors. theta energy: -81.042 Dist. restrs. and SS energy: 14.598 (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: 6 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -1003.099554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.099554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.569074 (E_RNA) where: Base-Base interactions energy: -738.764 where: short stacking energy: -286.060 Base-Backbone interact. energy: -0.080 local terms energy: -279.724889 where: bonds (distance) C4'-P energy: -39.139 bonds (distance) P-C4' energy: -42.254 flat angles C4'-P-C4' energy: -63.600 flat angles P-C4'-P energy: -43.346 tors. eta vs tors. theta energy: -91.386 Dist. restrs. and SS energy: 15.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -961.992224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.992224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.078237 (E_RNA) where: Base-Base interactions energy: -710.065 where: short stacking energy: -278.292 Base-Backbone interact. energy: -1.268 local terms energy: -263.744869 where: bonds (distance) C4'-P energy: -43.478 bonds (distance) P-C4' energy: -51.854 flat angles C4'-P-C4' energy: -55.256 flat angles P-C4'-P energy: -30.908 tors. eta vs tors. theta energy: -82.249 Dist. restrs. and SS energy: 13.086 (S_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: 317 Temperature: 1.300000 Total energy: -933.260290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.260290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.753339 (E_RNA) where: Base-Base interactions energy: -669.454 where: short stacking energy: -273.596 Base-Backbone interact. energy: 1.792 local terms energy: -282.091170 where: bonds (distance) C4'-P energy: -51.414 bonds (distance) P-C4' energy: -59.517 flat angles C4'-P-C4' energy: -59.555 flat angles P-C4'-P energy: -43.770 tors. eta vs tors. theta energy: -67.835 Dist. restrs. and SS energy: 16.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -869.245753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.245753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.895251 (E_RNA) where: Base-Base interactions energy: -649.789 where: short stacking energy: -245.151 Base-Backbone interact. energy: -2.058 local terms energy: -237.048485 where: bonds (distance) C4'-P energy: -44.079 bonds (distance) P-C4' energy: -49.025 flat angles C4'-P-C4' energy: -42.584 flat angles P-C4'-P energy: -34.547 tors. eta vs tors. theta energy: -66.813 Dist. restrs. and SS energy: 19.649 (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: 10 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -1111.543817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.543817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.155573 (E_RNA) where: Base-Base interactions energy: -822.792 where: short stacking energy: -333.366 Base-Backbone interact. energy: 5.417 local terms energy: -316.780848 where: bonds (distance) C4'-P energy: -56.125 bonds (distance) P-C4' energy: -59.038 flat angles C4'-P-C4' energy: -63.490 flat angles P-C4'-P energy: -44.774 tors. eta vs tors. theta energy: -93.353 Dist. restrs. and SS energy: 22.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -1098.360736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.360736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.725851 (E_RNA) where: Base-Base interactions energy: -804.612 where: short stacking energy: -324.351 Base-Backbone interact. energy: 1.374 local terms energy: -314.487954 where: bonds (distance) C4'-P energy: -55.674 bonds (distance) P-C4' energy: -60.981 flat angles C4'-P-C4' energy: -69.016 flat angles P-C4'-P energy: -38.981 tors. eta vs tors. theta energy: -89.835 Dist. restrs. and SS energy: 19.365 (S_DIST_RNA) chem. 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: -1074.043918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.043918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.280211 (E_RNA) where: Base-Base interactions energy: -782.820 where: short stacking energy: -314.986 Base-Backbone interact. energy: 7.393 local terms energy: -317.852990 where: bonds (distance) C4'-P energy: -54.046 bonds (distance) P-C4' energy: -60.485 flat angles C4'-P-C4' energy: -65.045 flat angles P-C4'-P energy: -44.509 tors. eta vs tors. theta energy: -93.768 Dist. restrs. and SS energy: 19.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -1076.230338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.230338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.326794 (E_RNA) where: Base-Base interactions energy: -786.564 where: short stacking energy: -316.798 Base-Backbone interact. energy: 2.497 local terms energy: -306.260480 where: bonds (distance) C4'-P energy: -49.529 bonds (distance) P-C4' energy: -58.679 flat angles C4'-P-C4' energy: -60.744 flat angles P-C4'-P energy: -39.709 tors. eta vs tors. theta energy: -97.598 Dist. restrs. and SS energy: 14.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -1061.861830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.861830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.368504 (E_RNA) where: Base-Base interactions energy: -779.489 where: short stacking energy: -305.510 Base-Backbone interact. energy: 1.649 local terms energy: -304.528677 where: bonds (distance) C4'-P energy: -49.056 bonds (distance) P-C4' energy: -55.825 flat angles C4'-P-C4' energy: -60.349 flat angles P-C4'-P energy: -49.255 tors. eta vs tors. theta energy: -90.044 Dist. restrs. and SS energy: 20.507 (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: 5 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -989.123105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.123105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.766146 (E_RNA) where: Base-Base interactions energy: -726.774 where: short stacking energy: -288.677 Base-Backbone interact. energy: 5.318 local terms energy: -281.309909 where: bonds (distance) C4'-P energy: -54.864 bonds (distance) P-C4' energy: -49.648 flat angles C4'-P-C4' energy: -54.135 flat angles P-C4'-P energy: -39.823 tors. eta vs tors. theta energy: -82.841 Dist. restrs. and SS energy: 13.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -992.741885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.741885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.803433 (E_RNA) where: Base-Base interactions energy: -724.670 where: short stacking energy: -288.932 Base-Backbone interact. energy: -0.404 local terms energy: -281.729189 where: bonds (distance) C4'-P energy: -48.856 bonds (distance) P-C4' energy: -47.441 flat angles C4'-P-C4' energy: -56.084 flat angles P-C4'-P energy: -37.856 tors. eta vs tors. theta energy: -91.493 Dist. restrs. and SS energy: 14.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -954.343365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.343365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.117692 (E_RNA) where: Base-Base interactions energy: -703.035 where: short stacking energy: -269.400 Base-Backbone interact. energy: 0.847 local terms energy: -265.929666 where: bonds (distance) C4'-P energy: -41.964 bonds (distance) P-C4' energy: -55.769 flat angles C4'-P-C4' energy: -56.832 flat angles P-C4'-P energy: -30.317 tors. eta vs tors. theta energy: -81.047 Dist. restrs. and SS energy: 13.774 (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: 8 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -941.409471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.409471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.801310 (E_RNA) where: Base-Base interactions energy: -700.592 where: short stacking energy: -280.383 Base-Backbone interact. energy: 0.017 local terms energy: -258.226454 where: bonds (distance) C4'-P energy: -46.462 bonds (distance) P-C4' energy: -39.656 flat angles C4'-P-C4' energy: -55.386 flat angles P-C4'-P energy: -34.352 tors. eta vs tors. theta energy: -82.371 Dist. restrs. and SS energy: 17.392 (S_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: 318 Temperature: 1.350000 Total energy: -929.391201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.391201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.965025 (E_RNA) where: Base-Base interactions energy: -695.149 where: short stacking energy: -265.749 Base-Backbone interact. energy: 0.752 local terms energy: -249.567434 where: bonds (distance) C4'-P energy: -43.993 bonds (distance) P-C4' energy: -44.038 flat angles C4'-P-C4' energy: -52.996 flat angles P-C4'-P energy: -33.261 tors. eta vs tors. theta energy: -75.280 Dist. restrs. and SS energy: 14.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -1105.732346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.732346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.898908 (E_RNA) where: Base-Base interactions energy: -820.672 where: short stacking energy: -326.065 Base-Backbone interact. energy: 1.924 local terms energy: -308.150306 where: bonds (distance) C4'-P energy: -57.236 bonds (distance) P-C4' energy: -50.966 flat angles C4'-P-C4' energy: -64.394 flat angles P-C4'-P energy: -39.217 tors. eta vs tors. theta energy: -96.337 Dist. restrs. and SS energy: 21.167 (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: 319 Temperature: 0.950000 Total energy: -1093.952758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.952758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.351186 (E_RNA) where: Base-Base interactions energy: -798.387 where: short stacking energy: -306.538 Base-Backbone interact. energy: -2.440 local terms energy: -311.523855 where: bonds (distance) C4'-P energy: -56.684 bonds (distance) P-C4' energy: -52.324 flat angles C4'-P-C4' energy: -65.605 flat angles P-C4'-P energy: -48.232 tors. eta vs tors. theta energy: -88.678 Dist. restrs. and SS energy: 18.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -1077.506447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.506447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.810200 (E_RNA) where: Base-Base interactions energy: -801.195 where: short stacking energy: -308.457 Base-Backbone interact. energy: 5.134 local terms energy: -302.748898 where: bonds (distance) C4'-P energy: -56.023 bonds (distance) P-C4' energy: -60.114 flat angles C4'-P-C4' energy: -62.832 flat angles P-C4'-P energy: -40.775 tors. eta vs tors. theta energy: -83.004 Dist. restrs. and SS energy: 21.304 (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: 7 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -1068.508285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.508285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.499730 (E_RNA) where: Base-Base interactions energy: -793.745 where: short stacking energy: -313.804 Base-Backbone interact. energy: 5.046 local terms energy: -294.800394 where: bonds (distance) C4'-P energy: -45.923 bonds (distance) P-C4' energy: -49.265 flat angles C4'-P-C4' energy: -65.893 flat angles P-C4'-P energy: -46.879 tors. eta vs tors. theta energy: -86.840 Dist. restrs. and SS energy: 14.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -1047.119785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.119785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.135929 (E_RNA) where: Base-Base interactions energy: -774.606 where: short stacking energy: -305.658 Base-Backbone interact. energy: 4.501 local terms energy: -298.030857 where: bonds (distance) C4'-P energy: -55.797 bonds (distance) P-C4' energy: -47.093 flat angles C4'-P-C4' energy: -64.965 flat angles P-C4'-P energy: -43.593 tors. eta vs tors. theta energy: -86.582 Dist. restrs. and SS energy: 21.016 (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: 319 Temperature: 1.150000 Total energy: -1017.708187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.708187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.370837 (E_RNA) where: Base-Base interactions energy: -753.889 where: short stacking energy: -304.501 Base-Backbone interact. energy: 0.491 local terms energy: -279.972528 where: bonds (distance) C4'-P energy: -48.762 bonds (distance) P-C4' energy: -43.240 flat angles C4'-P-C4' energy: -60.102 flat angles P-C4'-P energy: -34.795 tors. eta vs tors. theta energy: -93.074 Dist. restrs. and SS energy: 15.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -974.858587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.858587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.314155 (E_RNA) where: Base-Base interactions energy: -703.530 where: short stacking energy: -268.903 Base-Backbone interact. energy: 6.654 local terms energy: -293.438793 where: bonds (distance) C4'-P energy: -55.781 bonds (distance) P-C4' energy: -63.148 flat angles C4'-P-C4' energy: -62.430 flat angles P-C4'-P energy: -39.870 tors. eta vs tors. theta energy: -72.210 Dist. restrs. and SS energy: 15.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -941.961549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.961549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.541656 (E_RNA) where: Base-Base interactions energy: -697.767 where: short stacking energy: -267.307 Base-Backbone interact. energy: -1.198 local terms energy: -260.576993 where: bonds (distance) C4'-P energy: -41.771 bonds (distance) P-C4' energy: -50.762 flat angles C4'-P-C4' energy: -58.022 flat angles P-C4'-P energy: -38.080 tors. eta vs tors. theta energy: -71.942 Dist. restrs. and SS energy: 17.580 (S_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: 319 Temperature: 1.300000 Total energy: -965.830789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.830789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.842909 (E_RNA) where: Base-Base interactions energy: -703.297 where: short stacking energy: -273.588 Base-Backbone interact. energy: 4.845 local terms energy: -283.390861 where: bonds (distance) C4'-P energy: -52.422 bonds (distance) P-C4' energy: -55.010 flat angles C4'-P-C4' energy: -57.117 flat angles P-C4'-P energy: -32.747 tors. eta vs tors. theta energy: -86.096 Dist. restrs. and SS energy: 16.012 (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: 9 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -909.414141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.414141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.812558 (E_RNA) where: Base-Base interactions energy: -672.349 where: short stacking energy: -279.842 Base-Backbone interact. energy: 0.242 local terms energy: -255.705166 where: bonds (distance) C4'-P energy: -53.611 bonds (distance) P-C4' energy: -33.561 flat angles C4'-P-C4' energy: -54.601 flat angles P-C4'-P energy: -30.388 tors. eta vs tors. theta energy: -83.544 Dist. restrs. and SS energy: 18.398 (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: 2 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -1119.923109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.923109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.729481 (E_RNA) where: Base-Base interactions energy: -812.303 where: short stacking energy: -322.862 Base-Backbone interact. energy: 1.341 local terms energy: -330.766992 where: bonds (distance) C4'-P energy: -60.623 bonds (distance) P-C4' energy: -59.981 flat angles C4'-P-C4' energy: -67.574 flat angles P-C4'-P energy: -48.554 tors. eta vs tors. theta energy: -94.035 Dist. restrs. and SS energy: 21.806 (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: 10 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -1084.209486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.209486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.159465 (E_RNA) where: Base-Base interactions energy: -792.794 where: short stacking energy: -306.124 Base-Backbone interact. energy: 0.110 local terms energy: -312.475658 where: bonds (distance) C4'-P energy: -56.228 bonds (distance) P-C4' energy: -59.066 flat angles C4'-P-C4' energy: -61.629 flat angles P-C4'-P energy: -44.808 tors. eta vs tors. theta energy: -90.745 Dist. restrs. and SS energy: 20.950 (S_DIST_RNA) chem. 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: -1088.580775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.580775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.904157 (E_RNA) where: Base-Base interactions energy: -805.122 where: short stacking energy: -313.135 Base-Backbone interact. energy: 4.307 local terms energy: -312.089001 where: bonds (distance) C4'-P energy: -56.126 bonds (distance) P-C4' energy: -64.044 flat angles C4'-P-C4' energy: -55.592 flat angles P-C4'-P energy: -47.376 tors. eta vs tors. theta energy: -88.951 Dist. restrs. and SS energy: 24.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -1065.270379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.270379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.538331 (E_RNA) where: Base-Base interactions energy: -779.827 where: short stacking energy: -318.796 Base-Backbone interact. energy: 3.939 local terms energy: -305.650330 where: bonds (distance) C4'-P energy: -51.444 bonds (distance) P-C4' energy: -43.148 flat angles C4'-P-C4' energy: -67.040 flat angles P-C4'-P energy: -47.141 tors. eta vs tors. theta energy: -96.878 Dist. restrs. and SS energy: 16.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -1042.450313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.450313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.760906 (E_RNA) where: Base-Base interactions energy: -765.554 where: short stacking energy: -317.807 Base-Backbone interact. energy: -1.447 local terms energy: -295.760261 where: bonds (distance) C4'-P energy: -49.936 bonds (distance) P-C4' energy: -48.639 flat angles C4'-P-C4' energy: -62.217 flat angles P-C4'-P energy: -44.323 tors. eta vs tors. theta energy: -90.646 Dist. restrs. and SS energy: 20.311 (S_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: 320 Temperature: 1.150000 Total energy: -1028.980100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.980100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.209941 (E_RNA) where: Base-Base interactions energy: -743.445 where: short stacking energy: -296.847 Base-Backbone interact. energy: 1.366 local terms energy: -302.131103 where: bonds (distance) C4'-P energy: -56.299 bonds (distance) P-C4' energy: -53.121 flat angles C4'-P-C4' energy: -63.675 flat angles P-C4'-P energy: -42.998 tors. eta vs tors. theta energy: -86.038 Dist. restrs. and SS energy: 15.230 (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: 5 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -952.220759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.220759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.070388 (E_RNA) where: Base-Base interactions energy: -714.043 where: short stacking energy: -290.189 Base-Backbone interact. energy: -1.468 local terms energy: -254.559958 where: bonds (distance) C4'-P energy: -46.215 bonds (distance) P-C4' energy: -55.625 flat angles C4'-P-C4' energy: -51.690 flat angles P-C4'-P energy: -26.576 tors. eta vs tors. theta energy: -74.453 Dist. restrs. and SS energy: 17.850 (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: 1 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -952.977389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.977389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.087448 (E_RNA) where: Base-Base interactions energy: -713.047 where: short stacking energy: -262.032 Base-Backbone interact. energy: 5.643 local terms energy: -258.684177 where: bonds (distance) C4'-P energy: -35.303 bonds (distance) P-C4' energy: -48.885 flat angles C4'-P-C4' energy: -60.502 flat angles P-C4'-P energy: -40.056 tors. eta vs tors. theta energy: -73.938 Dist. restrs. and SS energy: 13.110 (S_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: 320 Temperature: 1.300000 Total energy: -955.261380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.261380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.842221 (E_RNA) where: Base-Base interactions energy: -714.089 where: short stacking energy: -276.248 Base-Backbone interact. energy: 4.893 local terms energy: -261.646100 where: bonds (distance) C4'-P energy: -34.010 bonds (distance) P-C4' energy: -52.062 flat angles C4'-P-C4' energy: -54.365 flat angles P-C4'-P energy: -42.783 tors. eta vs tors. theta energy: -78.426 Dist. restrs. and SS energy: 15.581 (S_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: 320 Temperature: 1.350000 Total energy: -913.248187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.248187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.176987 (E_RNA) where: Base-Base interactions energy: -676.289 where: short stacking energy: -260.118 Base-Backbone interact. energy: 0.222 local terms energy: -252.110705 where: bonds (distance) C4'-P energy: -40.407 bonds (distance) P-C4' energy: -50.720 flat angles C4'-P-C4' energy: -46.096 flat angles P-C4'-P energy: -34.628 tors. eta vs tors. theta energy: -80.260 Dist. restrs. and SS energy: 14.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -1105.807256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.807256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.384437 (E_RNA) where: Base-Base interactions energy: -824.413 where: short stacking energy: -321.594 Base-Backbone interact. energy: 4.217 local terms energy: -306.188353 where: bonds (distance) C4'-P energy: -54.655 bonds (distance) P-C4' energy: -55.758 flat angles C4'-P-C4' energy: -63.037 flat angles P-C4'-P energy: -48.534 tors. eta vs tors. theta energy: -84.204 Dist. restrs. and SS energy: 20.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -1093.879646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.879646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.397166 (E_RNA) where: Base-Base interactions energy: -797.913 where: short stacking energy: -320.504 Base-Backbone interact. energy: -0.619 local terms energy: -318.864324 where: bonds (distance) C4'-P energy: -60.451 bonds (distance) P-C4' energy: -55.145 flat angles C4'-P-C4' energy: -66.990 flat angles P-C4'-P energy: -42.530 tors. eta vs tors. theta energy: -93.747 Dist. restrs. and SS energy: 23.518 (S_DIST_RNA) chem. 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: -1072.100483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.100483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.820930 (E_RNA) where: Base-Base interactions energy: -800.971 where: short stacking energy: -327.089 Base-Backbone interact. energy: 0.371 local terms energy: -293.220106 where: bonds (distance) C4'-P energy: -55.028 bonds (distance) P-C4' energy: -51.879 flat angles C4'-P-C4' energy: -66.686 flat angles P-C4'-P energy: -27.466 tors. eta vs tors. theta energy: -92.162 Dist. restrs. and SS energy: 21.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -1059.398094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.398094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.109080 (E_RNA) where: Base-Base interactions energy: -785.026 where: short stacking energy: -316.833 Base-Backbone interact. energy: 0.834 local terms energy: -295.917569 where: bonds (distance) C4'-P energy: -56.283 bonds (distance) P-C4' energy: -51.198 flat angles C4'-P-C4' energy: -58.816 flat angles P-C4'-P energy: -42.455 tors. eta vs tors. theta energy: -87.166 Dist. restrs. and SS energy: 20.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -1045.484143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.484143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.204020 (E_RNA) where: Base-Base interactions energy: -764.859 where: short stacking energy: -294.064 Base-Backbone interact. energy: 9.355 local terms energy: -306.699942 where: bonds (distance) C4'-P energy: -61.372 bonds (distance) P-C4' energy: -58.468 flat angles C4'-P-C4' energy: -61.634 flat angles P-C4'-P energy: -38.615 tors. eta vs tors. theta energy: -86.611 Dist. restrs. and SS energy: 16.720 (S_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: 321 Temperature: 1.150000 Total energy: -1021.250045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.250045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.664890 (E_RNA) where: Base-Base interactions energy: -750.459 where: short stacking energy: -295.382 Base-Backbone interact. energy: -1.253 local terms energy: -284.953145 where: bonds (distance) C4'-P energy: -49.905 bonds (distance) P-C4' energy: -48.120 flat angles C4'-P-C4' energy: -52.806 flat angles P-C4'-P energy: -41.628 tors. eta vs tors. theta energy: -92.494 Dist. restrs. and SS energy: 15.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -970.970343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.970343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.438899 (E_RNA) where: Base-Base interactions energy: -704.502 where: short stacking energy: -279.630 Base-Backbone interact. energy: 3.151 local terms energy: -283.088197 where: bonds (distance) C4'-P energy: -54.050 bonds (distance) P-C4' energy: -45.462 flat angles C4'-P-C4' energy: -61.989 flat angles P-C4'-P energy: -41.481 tors. eta vs tors. theta energy: -80.106 Dist. restrs. and SS energy: 13.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -983.061775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.061775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.526520 (E_RNA) where: Base-Base interactions energy: -730.500 where: short stacking energy: -287.759 Base-Backbone interact. energy: -0.203 local terms energy: -265.823000 where: bonds (distance) C4'-P energy: -43.776 bonds (distance) P-C4' energy: -39.981 flat angles C4'-P-C4' energy: -58.776 flat angles P-C4'-P energy: -39.369 tors. eta vs tors. theta energy: -83.922 Dist. restrs. and SS energy: 13.465 (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: 1 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -911.854855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.854855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.066333 (E_RNA) where: Base-Base interactions energy: -703.394 where: short stacking energy: -279.934 Base-Backbone interact. energy: 5.280 local terms energy: -225.952241 where: bonds (distance) C4'-P energy: -40.237 bonds (distance) P-C4' energy: -39.655 flat angles C4'-P-C4' energy: -49.291 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -70.824 Dist. restrs. and SS energy: 12.211 (S_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: 321 Temperature: 1.350000 Total energy: -888.469629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.469629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.061030 (E_RNA) where: Base-Base interactions energy: -668.679 where: short stacking energy: -253.665 Base-Backbone interact. energy: -0.815 local terms energy: -234.567211 where: bonds (distance) C4'-P energy: -40.385 bonds (distance) P-C4' energy: -38.388 flat angles C4'-P-C4' energy: -57.123 flat angles P-C4'-P energy: -31.470 tors. eta vs tors. theta energy: -67.202 Dist. restrs. and SS energy: 15.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -1099.128159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.128159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.069009 (E_RNA) where: Base-Base interactions energy: -804.928 where: short stacking energy: -317.009 Base-Backbone interact. energy: -1.379 local terms energy: -315.762333 where: bonds (distance) C4'-P energy: -59.153 bonds (distance) P-C4' energy: -53.756 flat angles C4'-P-C4' energy: -63.622 flat angles P-C4'-P energy: -43.824 tors. eta vs tors. theta energy: -95.408 Dist. restrs. and SS energy: 22.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -1103.308428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.308428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.472801 (E_RNA) where: Base-Base interactions energy: -796.657 where: short stacking energy: -326.208 Base-Backbone interact. energy: -1.950 local terms energy: -323.865870 where: bonds (distance) C4'-P energy: -55.456 bonds (distance) P-C4' energy: -69.659 flat angles C4'-P-C4' energy: -64.429 flat angles P-C4'-P energy: -37.317 tors. eta vs tors. theta energy: -97.005 Dist. restrs. and SS energy: 19.164 (S_DIST_RNA) chem. 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: -1088.919882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.919882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.526440 (E_RNA) where: Base-Base interactions energy: -811.851 where: short stacking energy: -314.933 Base-Backbone interact. energy: 5.701 local terms energy: -304.376153 where: bonds (distance) C4'-P energy: -47.837 bonds (distance) P-C4' energy: -56.955 flat angles C4'-P-C4' energy: -58.957 flat angles P-C4'-P energy: -45.825 tors. eta vs tors. theta energy: -94.802 Dist. restrs. and SS energy: 21.607 (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: 4 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -1069.045894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.045894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.531354 (E_RNA) where: Base-Base interactions energy: -782.029 where: short stacking energy: -317.080 Base-Backbone interact. energy: -1.172 local terms energy: -308.330560 where: bonds (distance) C4'-P energy: -47.987 bonds (distance) P-C4' energy: -60.953 flat angles C4'-P-C4' energy: -57.298 flat angles P-C4'-P energy: -47.863 tors. eta vs tors. theta energy: -94.230 Dist. restrs. and SS energy: 22.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -1046.677138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.677138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.569907 (E_RNA) where: Base-Base interactions energy: -777.300 where: short stacking energy: -304.949 Base-Backbone interact. energy: 4.922 local terms energy: -292.192685 where: bonds (distance) C4'-P energy: -48.968 bonds (distance) P-C4' energy: -51.219 flat angles C4'-P-C4' energy: -62.847 flat angles P-C4'-P energy: -41.555 tors. eta vs tors. theta energy: -87.604 Dist. restrs. and SS energy: 17.893 (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: 6 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -1043.598046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.598046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.176372 (E_RNA) where: Base-Base interactions energy: -771.058 where: short stacking energy: -306.723 Base-Backbone interact. energy: 5.551 local terms energy: -291.669579 where: bonds (distance) C4'-P energy: -52.570 bonds (distance) P-C4' energy: -45.380 flat angles C4'-P-C4' energy: -61.554 flat angles P-C4'-P energy: -44.890 tors. eta vs tors. theta energy: -87.276 Dist. restrs. and SS energy: 13.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -992.330346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.330346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.960391 (E_RNA) where: Base-Base interactions energy: -728.004 where: short stacking energy: -281.233 Base-Backbone interact. energy: 6.155 local terms energy: -285.111428 where: bonds (distance) C4'-P energy: -48.764 bonds (distance) P-C4' energy: -61.780 flat angles C4'-P-C4' energy: -54.612 flat angles P-C4'-P energy: -38.764 tors. eta vs tors. theta energy: -81.191 Dist. restrs. and SS energy: 14.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -967.241007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.241007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.948768 (E_RNA) where: Base-Base interactions energy: -711.415 where: short stacking energy: -282.557 Base-Backbone interact. energy: 2.425 local terms energy: -274.959312 where: bonds (distance) C4'-P energy: -41.387 bonds (distance) P-C4' energy: -41.885 flat angles C4'-P-C4' energy: -64.416 flat angles P-C4'-P energy: -38.940 tors. eta vs tors. theta energy: -88.331 Dist. restrs. and SS energy: 16.708 (S_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: 322 Temperature: 1.300000 Total energy: -899.944178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.944178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.337634 (E_RNA) where: Base-Base interactions energy: -667.586 where: short stacking energy: -256.700 Base-Backbone interact. energy: 2.929 local terms energy: -249.680635 where: bonds (distance) C4'-P energy: -40.821 bonds (distance) P-C4' energy: -53.836 flat angles C4'-P-C4' energy: -54.272 flat angles P-C4'-P energy: -30.836 tors. eta vs tors. theta energy: -69.916 Dist. restrs. and SS energy: 14.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -851.391080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.391080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.549589 (E_RNA) where: Base-Base interactions energy: -629.449 where: short stacking energy: -231.925 Base-Backbone interact. energy: -1.158 local terms energy: -235.942074 where: bonds (distance) C4'-P energy: -38.272 bonds (distance) P-C4' energy: -37.572 flat angles C4'-P-C4' energy: -47.829 flat angles P-C4'-P energy: -41.520 tors. eta vs tors. theta energy: -70.749 Dist. restrs. and SS energy: 15.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -1125.921585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.921585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.947070 (E_RNA) where: Base-Base interactions energy: -812.901 where: short stacking energy: -321.498 Base-Backbone interact. energy: -1.010 local terms energy: -333.036232 where: bonds (distance) C4'-P energy: -60.167 bonds (distance) P-C4' energy: -56.018 flat angles C4'-P-C4' energy: -68.160 flat angles P-C4'-P energy: -51.560 tors. eta vs tors. theta energy: -97.131 Dist. restrs. and SS energy: 21.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -1109.469932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.469932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.474630 (E_RNA) where: Base-Base interactions energy: -811.022 where: short stacking energy: -339.357 Base-Backbone interact. energy: 0.457 local terms energy: -317.910119 where: bonds (distance) C4'-P energy: -51.501 bonds (distance) P-C4' energy: -61.508 flat angles C4'-P-C4' energy: -66.607 flat angles P-C4'-P energy: -39.737 tors. eta vs tors. theta energy: -98.557 Dist. restrs. and SS energy: 19.005 (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: 323 Temperature: 1.000000 Total energy: -1074.147401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.147401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.198426 (E_RNA) where: Base-Base interactions energy: -789.824 where: short stacking energy: -309.488 Base-Backbone interact. energy: -1.129 local terms energy: -306.245588 where: bonds (distance) C4'-P energy: -52.382 bonds (distance) P-C4' energy: -54.467 flat angles C4'-P-C4' energy: -70.211 flat angles P-C4'-P energy: -39.487 tors. eta vs tors. theta energy: -89.699 Dist. restrs. and SS energy: 23.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -1069.991122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.991122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.902294 (E_RNA) where: Base-Base interactions energy: -794.479 where: short stacking energy: -315.244 Base-Backbone interact. energy: 6.702 local terms energy: -295.124538 where: bonds (distance) C4'-P energy: -54.812 bonds (distance) P-C4' energy: -47.693 flat angles C4'-P-C4' energy: -62.940 flat angles P-C4'-P energy: -42.523 tors. eta vs tors. theta energy: -87.157 Dist. restrs. and SS energy: 12.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -1075.288129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.288129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.756589 (E_RNA) where: Base-Base interactions energy: -794.138 where: short stacking energy: -313.753 Base-Backbone interact. energy: 1.351 local terms energy: -303.969800 where: bonds (distance) C4'-P energy: -45.748 bonds (distance) P-C4' energy: -51.616 flat angles C4'-P-C4' energy: -68.267 flat angles P-C4'-P energy: -50.630 tors. eta vs tors. theta energy: -87.709 Dist. restrs. and SS energy: 21.468 (S_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: 323 Temperature: 1.150000 Total energy: -1027.042519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.042519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.139883 (E_RNA) where: Base-Base interactions energy: -758.019 where: short stacking energy: -301.396 Base-Backbone interact. energy: 7.945 local terms energy: -292.065500 where: bonds (distance) C4'-P energy: -54.400 bonds (distance) P-C4' energy: -53.550 flat angles C4'-P-C4' energy: -56.096 flat angles P-C4'-P energy: -43.914 tors. eta vs tors. theta energy: -84.104 Dist. restrs. and SS energy: 15.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -1016.218722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.218722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.505720 (E_RNA) where: Base-Base interactions energy: -747.470 where: short stacking energy: -303.026 Base-Backbone interact. energy: 9.093 local terms energy: -292.128680 where: bonds (distance) C4'-P energy: -50.773 bonds (distance) P-C4' energy: -48.862 flat angles C4'-P-C4' energy: -61.546 flat angles P-C4'-P energy: -39.539 tors. eta vs tors. theta energy: -91.409 Dist. restrs. and SS energy: 14.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -961.185269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.185269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.352497 (E_RNA) where: Base-Base interactions energy: -700.876 where: short stacking energy: -273.084 Base-Backbone interact. energy: 3.782 local terms energy: -275.259015 where: bonds (distance) C4'-P energy: -42.526 bonds (distance) P-C4' energy: -57.180 flat angles C4'-P-C4' energy: -60.951 flat angles P-C4'-P energy: -29.714 tors. eta vs tors. theta energy: -84.889 Dist. restrs. and SS energy: 11.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -924.200666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.200666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.109075 (E_RNA) where: Base-Base interactions energy: -677.515 where: short stacking energy: -265.891 Base-Backbone interact. energy: 1.114 local terms energy: -266.707569 where: bonds (distance) C4'-P energy: -48.080 bonds (distance) P-C4' energy: -48.418 flat angles C4'-P-C4' energy: -59.525 flat angles P-C4'-P energy: -32.615 tors. eta vs tors. theta energy: -78.070 Dist. restrs. and SS energy: 18.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -834.864484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.864484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.264090 (E_RNA) where: Base-Base interactions energy: -626.982 where: short stacking energy: -233.648 Base-Backbone interact. energy: 5.177 local terms energy: -226.458190 where: bonds (distance) C4'-P energy: -47.292 bonds (distance) P-C4' energy: -53.400 flat angles C4'-P-C4' energy: -46.872 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -56.864 Dist. restrs. and SS energy: 13.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -1116.886912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.886912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.618361 (E_RNA) where: Base-Base interactions energy: -813.684 where: short stacking energy: -335.671 Base-Backbone interact. energy: 1.728 local terms energy: -326.662464 where: bonds (distance) C4'-P energy: -61.617 bonds (distance) P-C4' energy: -58.595 flat angles C4'-P-C4' energy: -65.847 flat angles P-C4'-P energy: -44.806 tors. eta vs tors. theta energy: -95.798 Dist. restrs. and SS energy: 21.731 (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: 10 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -1110.070578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.070578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.211738 (E_RNA) where: Base-Base interactions energy: -814.172 where: short stacking energy: -325.406 Base-Backbone interact. energy: 5.006 local terms energy: -322.045626 where: bonds (distance) C4'-P energy: -54.591 bonds (distance) P-C4' energy: -63.119 flat angles C4'-P-C4' energy: -61.262 flat angles P-C4'-P energy: -50.113 tors. eta vs tors. theta energy: -92.961 Dist. restrs. and SS energy: 21.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -1089.381511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.381511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.995020 (E_RNA) where: Base-Base interactions energy: -802.764 where: short stacking energy: -312.401 Base-Backbone interact. energy: 4.884 local terms energy: -308.114160 where: bonds (distance) C4'-P energy: -58.972 bonds (distance) P-C4' energy: -56.786 flat angles C4'-P-C4' energy: -60.211 flat angles P-C4'-P energy: -41.569 tors. eta vs tors. theta energy: -90.577 Dist. restrs. and SS energy: 16.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -1057.729965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.729965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.275176 (E_RNA) where: Base-Base interactions energy: -778.538 where: short stacking energy: -320.436 Base-Backbone interact. energy: 1.279 local terms energy: -301.016017 where: bonds (distance) C4'-P energy: -54.068 bonds (distance) P-C4' energy: -59.518 flat angles C4'-P-C4' energy: -65.414 flat angles P-C4'-P energy: -36.002 tors. eta vs tors. theta energy: -86.015 Dist. restrs. and SS energy: 20.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -1032.930655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.930655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.046243 (E_RNA) where: Base-Base interactions energy: -751.892 where: short stacking energy: -308.758 Base-Backbone interact. energy: 1.799 local terms energy: -299.952972 where: bonds (distance) C4'-P energy: -51.596 bonds (distance) P-C4' energy: -51.694 flat angles C4'-P-C4' energy: -62.129 flat angles P-C4'-P energy: -47.398 tors. eta vs tors. theta energy: -87.135 Dist. restrs. and SS energy: 17.116 (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: 4 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -1029.588113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.588113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.869770 (E_RNA) where: Base-Base interactions energy: -763.191 where: short stacking energy: -300.815 Base-Backbone interact. energy: 4.943 local terms energy: -288.621442 where: bonds (distance) C4'-P energy: -50.475 bonds (distance) P-C4' energy: -46.354 flat angles C4'-P-C4' energy: -60.262 flat angles P-C4'-P energy: -40.396 tors. eta vs tors. theta energy: -91.135 Dist. restrs. and SS energy: 17.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -1001.802044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.802044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.130524 (E_RNA) where: Base-Base interactions energy: -735.984 where: short stacking energy: -296.766 Base-Backbone interact. energy: 6.247 local terms energy: -290.394117 where: bonds (distance) C4'-P energy: -43.971 bonds (distance) P-C4' energy: -61.207 flat angles C4'-P-C4' energy: -61.657 flat angles P-C4'-P energy: -37.577 tors. eta vs tors. theta energy: -85.982 Dist. restrs. and SS energy: 18.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -977.207433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.207433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.318235 (E_RNA) where: Base-Base interactions energy: -718.827 where: short stacking energy: -279.425 Base-Backbone interact. energy: 2.683 local terms energy: -277.174228 where: bonds (distance) C4'-P energy: -51.835 bonds (distance) P-C4' energy: -52.952 flat angles C4'-P-C4' energy: -56.057 flat angles P-C4'-P energy: -35.477 tors. eta vs tors. theta energy: -80.853 Dist. restrs. and SS energy: 16.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -962.306498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.306498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.209494 (E_RNA) where: Base-Base interactions energy: -703.570 where: short stacking energy: -272.213 Base-Backbone interact. energy: -0.085 local terms energy: -274.553680 where: bonds (distance) C4'-P energy: -51.536 bonds (distance) P-C4' energy: -50.573 flat angles C4'-P-C4' energy: -54.447 flat angles P-C4'-P energy: -35.704 tors. eta vs tors. theta energy: -82.294 Dist. restrs. and SS energy: 15.903 (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: 1 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -884.235634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.235634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.438371 (E_RNA) where: Base-Base interactions energy: -656.359 where: short stacking energy: -253.487 Base-Backbone interact. energy: 6.497 local terms energy: -250.576061 where: bonds (distance) C4'-P energy: -42.850 bonds (distance) P-C4' energy: -43.116 flat angles C4'-P-C4' energy: -54.365 flat angles P-C4'-P energy: -39.273 tors. eta vs tors. theta energy: -70.973 Dist. restrs. and SS energy: 16.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -1121.055089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.055089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.855650 (E_RNA) where: Base-Base interactions energy: -816.868 where: short stacking energy: -324.463 Base-Backbone interact. energy: -0.229 local terms energy: -323.758116 where: bonds (distance) C4'-P energy: -59.314 bonds (distance) P-C4' energy: -62.693 flat angles C4'-P-C4' energy: -63.732 flat angles P-C4'-P energy: -44.329 tors. eta vs tors. theta energy: -93.692 Dist. restrs. and SS energy: 19.801 (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: 7 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -1096.066504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.066504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.845210 (E_RNA) where: Base-Base interactions energy: -805.206 where: short stacking energy: -315.504 Base-Backbone interact. energy: 3.913 local terms energy: -311.552025 where: bonds (distance) C4'-P energy: -48.814 bonds (distance) P-C4' energy: -68.615 flat angles C4'-P-C4' energy: -67.191 flat angles P-C4'-P energy: -42.643 tors. eta vs tors. theta energy: -84.289 Dist. restrs. and SS energy: 16.779 (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: 10 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -1073.176132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.176132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.342482 (E_RNA) where: Base-Base interactions energy: -806.397 where: short stacking energy: -325.667 Base-Backbone interact. energy: 4.827 local terms energy: -290.772532 where: bonds (distance) C4'-P energy: -38.902 bonds (distance) P-C4' energy: -51.352 flat angles C4'-P-C4' energy: -65.598 flat angles P-C4'-P energy: -44.833 tors. eta vs tors. theta energy: -90.088 Dist. restrs. and SS energy: 19.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -1054.965046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.965046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.722450 (E_RNA) where: Base-Base interactions energy: -774.717 where: short stacking energy: -309.613 Base-Backbone interact. energy: -0.218 local terms energy: -299.787544 where: bonds (distance) C4'-P energy: -54.824 bonds (distance) P-C4' energy: -46.806 flat angles C4'-P-C4' energy: -63.734 flat angles P-C4'-P energy: -42.424 tors. eta vs tors. theta energy: -91.999 Dist. restrs. and SS energy: 19.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -1020.373656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.373656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.912102 (E_RNA) where: Base-Base interactions energy: -767.450 where: short stacking energy: -311.965 Base-Backbone interact. energy: 4.190 local terms energy: -270.651788 where: bonds (distance) C4'-P energy: -36.733 bonds (distance) P-C4' energy: -53.509 flat angles C4'-P-C4' energy: -61.255 flat angles P-C4'-P energy: -36.255 tors. eta vs tors. theta energy: -82.899 Dist. restrs. and SS energy: 13.538 (S_DIST_RNA) chem. 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: -1024.372978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.372978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.180768 (E_RNA) where: Base-Base interactions energy: -749.581 where: short stacking energy: -293.577 Base-Backbone interact. energy: 0.971 local terms energy: -296.571091 where: bonds (distance) C4'-P energy: -53.124 bonds (distance) P-C4' energy: -47.614 flat angles C4'-P-C4' energy: -61.435 flat angles P-C4'-P energy: -48.133 tors. eta vs tors. theta energy: -86.265 Dist. restrs. and SS energy: 20.808 (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: 8 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -1008.326202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.326202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.391271 (E_RNA) where: Base-Base interactions energy: -739.282 where: short stacking energy: -290.454 Base-Backbone interact. energy: 5.330 local terms energy: -288.439912 where: bonds (distance) C4'-P energy: -38.317 bonds (distance) P-C4' energy: -56.924 flat angles C4'-P-C4' energy: -63.232 flat angles P-C4'-P energy: -42.193 tors. eta vs tors. theta energy: -87.774 Dist. restrs. and SS energy: 14.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -970.147853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.147853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.798240 (E_RNA) where: Base-Base interactions energy: -709.342 where: short stacking energy: -296.004 Base-Backbone interact. energy: -0.982 local terms energy: -278.474452 where: bonds (distance) C4'-P energy: -47.971 bonds (distance) P-C4' energy: -54.583 flat angles C4'-P-C4' energy: -61.506 flat angles P-C4'-P energy: -34.568 tors. eta vs tors. theta energy: -79.847 Dist. restrs. and SS energy: 18.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -953.185732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.185732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.485283 (E_RNA) where: Base-Base interactions energy: -720.075 where: short stacking energy: -288.956 Base-Backbone interact. energy: 7.467 local terms energy: -255.877650 where: bonds (distance) C4'-P energy: -34.349 bonds (distance) P-C4' energy: -45.292 flat angles C4'-P-C4' energy: -52.684 flat angles P-C4'-P energy: -33.550 tors. eta vs tors. theta energy: -90.002 Dist. restrs. and SS energy: 15.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -901.541015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.541015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.589429 (E_RNA) where: Base-Base interactions energy: -692.848 where: short stacking energy: -261.511 Base-Backbone interact. energy: 4.942 local terms energy: -234.683928 where: bonds (distance) C4'-P energy: -27.317 bonds (distance) P-C4' energy: -52.098 flat angles C4'-P-C4' energy: -63.266 flat angles P-C4'-P energy: -20.647 tors. eta vs tors. theta energy: -71.356 Dist. restrs. and SS energy: 21.048 (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: 7 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -1117.187230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.187230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.878653 (E_RNA) where: Base-Base interactions energy: -807.713 where: short stacking energy: -321.329 Base-Backbone interact. energy: 0.151 local terms energy: -325.316655 where: bonds (distance) C4'-P energy: -58.581 bonds (distance) P-C4' energy: -56.202 flat angles C4'-P-C4' energy: -69.209 flat angles P-C4'-P energy: -47.525 tors. eta vs tors. theta energy: -93.800 Dist. restrs. and SS energy: 15.691 (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: 2 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -1101.124512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.124512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.099010 (E_RNA) where: Base-Base interactions energy: -805.859 where: short stacking energy: -325.516 Base-Backbone interact. energy: -0.721 local terms energy: -315.518438 where: bonds (distance) C4'-P energy: -45.180 bonds (distance) P-C4' energy: -62.987 flat angles C4'-P-C4' energy: -63.810 flat angles P-C4'-P energy: -47.976 tors. eta vs tors. theta energy: -95.566 Dist. restrs. and SS energy: 20.974 (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: 3 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -1074.074483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.074483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.817114 (E_RNA) where: Base-Base interactions energy: -792.978 where: short stacking energy: -310.222 Base-Backbone interact. energy: 1.443 local terms energy: -303.281750 where: bonds (distance) C4'-P energy: -59.116 bonds (distance) P-C4' energy: -56.594 flat angles C4'-P-C4' energy: -56.603 flat angles P-C4'-P energy: -39.563 tors. eta vs tors. theta energy: -91.406 Dist. restrs. and SS energy: 20.743 (S_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: 326 Temperature: 1.050000 Total energy: -1066.254942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.254942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.435657 (E_RNA) where: Base-Base interactions energy: -791.939 where: short stacking energy: -319.843 Base-Backbone interact. energy: 5.366 local terms energy: -299.862564 where: bonds (distance) C4'-P energy: -51.203 bonds (distance) P-C4' energy: -46.529 flat angles C4'-P-C4' energy: -61.795 flat angles P-C4'-P energy: -49.838 tors. eta vs tors. theta energy: -90.498 Dist. restrs. and SS energy: 20.181 (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: 6 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -1052.296977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.296977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.509191 (E_RNA) where: Base-Base interactions energy: -780.629 where: short stacking energy: -301.847 Base-Backbone interact. energy: 4.269 local terms energy: -292.148949 where: bonds (distance) C4'-P energy: -56.309 bonds (distance) P-C4' energy: -45.559 flat angles C4'-P-C4' energy: -59.502 flat angles P-C4'-P energy: -41.457 tors. eta vs tors. theta energy: -89.321 Dist. restrs. and SS energy: 16.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -992.205373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.205373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.425917 (E_RNA) where: Base-Base interactions energy: -730.789 where: short stacking energy: -280.060 Base-Backbone interact. energy: 0.657 local terms energy: -283.293910 where: bonds (distance) C4'-P energy: -56.839 bonds (distance) P-C4' energy: -38.937 flat angles C4'-P-C4' energy: -63.562 flat angles P-C4'-P energy: -43.896 tors. eta vs tors. theta energy: -80.061 Dist. restrs. and SS energy: 21.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -986.704339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.704339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.671344 (E_RNA) where: Base-Base interactions energy: -717.762 where: short stacking energy: -279.170 Base-Backbone interact. energy: -0.717 local terms energy: -286.191648 where: bonds (distance) C4'-P energy: -50.900 bonds (distance) P-C4' energy: -42.294 flat angles C4'-P-C4' energy: -60.721 flat angles P-C4'-P energy: -45.071 tors. eta vs tors. theta energy: -87.205 Dist. restrs. and SS energy: 17.967 (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: 8 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -972.328413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.328413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.749290 (E_RNA) where: Base-Base interactions energy: -723.174 where: short stacking energy: -281.975 Base-Backbone interact. energy: -0.914 local terms energy: -264.660698 where: bonds (distance) C4'-P energy: -44.109 bonds (distance) P-C4' energy: -44.688 flat angles C4'-P-C4' energy: -55.666 flat angles P-C4'-P energy: -39.878 tors. eta vs tors. theta energy: -80.319 Dist. restrs. and SS energy: 16.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -941.384351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.384351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.700484 (E_RNA) where: Base-Base interactions energy: -689.071 where: short stacking energy: -271.780 Base-Backbone interact. energy: 0.083 local terms energy: -269.711996 where: bonds (distance) C4'-P energy: -49.932 bonds (distance) P-C4' energy: -46.488 flat angles C4'-P-C4' energy: -54.844 flat angles P-C4'-P energy: -45.126 tors. eta vs tors. theta energy: -73.321 Dist. restrs. and SS energy: 17.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -913.510230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.510230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.739948 (E_RNA) where: Base-Base interactions energy: -682.677 where: short stacking energy: -265.205 Base-Backbone interact. energy: 8.127 local terms energy: -253.190201 where: bonds (distance) C4'-P energy: -50.430 bonds (distance) P-C4' energy: -39.465 flat angles C4'-P-C4' energy: -58.320 flat angles P-C4'-P energy: -32.722 tors. eta vs tors. theta energy: -72.253 Dist. restrs. and SS energy: 14.230 (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: 7 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -1116.959969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.959969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.751617 (E_RNA) where: Base-Base interactions energy: -811.969 where: short stacking energy: -319.910 Base-Backbone interact. energy: 5.598 local terms energy: -326.380255 where: bonds (distance) C4'-P energy: -62.731 bonds (distance) P-C4' energy: -67.140 flat angles C4'-P-C4' energy: -64.295 flat angles P-C4'-P energy: -41.388 tors. eta vs tors. theta energy: -90.827 Dist. restrs. and SS energy: 15.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -1095.458340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.458340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.152744 (E_RNA) where: Base-Base interactions energy: -806.315 where: short stacking energy: -324.144 Base-Backbone interact. energy: 0.474 local terms energy: -313.312477 where: bonds (distance) C4'-P energy: -51.978 bonds (distance) P-C4' energy: -61.336 flat angles C4'-P-C4' energy: -69.468 flat angles P-C4'-P energy: -43.451 tors. eta vs tors. theta energy: -87.080 Dist. restrs. and SS energy: 23.694 (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: 2 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -1081.511147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.511147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.190346 (E_RNA) where: Base-Base interactions energy: -802.279 where: short stacking energy: -316.044 Base-Backbone interact. energy: 3.586 local terms energy: -304.497768 where: bonds (distance) C4'-P energy: -43.602 bonds (distance) P-C4' energy: -62.751 flat angles C4'-P-C4' energy: -64.988 flat angles P-C4'-P energy: -40.673 tors. eta vs tors. theta energy: -92.484 Dist. restrs. and SS energy: 21.679 (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: 6 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -1053.222215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.222215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.688285 (E_RNA) where: Base-Base interactions energy: -767.159 where: short stacking energy: -307.344 Base-Backbone interact. energy: 10.804 local terms energy: -310.332725 where: bonds (distance) C4'-P energy: -56.447 bonds (distance) P-C4' energy: -52.921 flat angles C4'-P-C4' energy: -67.070 flat angles P-C4'-P energy: -46.562 tors. eta vs tors. theta energy: -87.332 Dist. restrs. and SS energy: 13.466 (S_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: 327 Temperature: 1.100000 Total energy: -1042.722819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.722819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.180745 (E_RNA) where: Base-Base interactions energy: -768.448 where: short stacking energy: -309.167 Base-Backbone interact. energy: -2.628 local terms energy: -292.104865 where: bonds (distance) C4'-P energy: -51.340 bonds (distance) P-C4' energy: -50.792 flat angles C4'-P-C4' energy: -59.830 flat angles P-C4'-P energy: -44.054 tors. eta vs tors. theta energy: -86.089 Dist. restrs. and SS energy: 20.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -1013.885555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.885555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.069162 (E_RNA) where: Base-Base interactions energy: -749.803 where: short stacking energy: -307.691 Base-Backbone interact. energy: -1.392 local terms energy: -279.874569 where: bonds (distance) C4'-P energy: -45.471 bonds (distance) P-C4' energy: -53.631 flat angles C4'-P-C4' energy: -63.463 flat angles P-C4'-P energy: -32.074 tors. eta vs tors. theta energy: -85.236 Dist. restrs. and SS energy: 17.184 (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: 4 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -998.183359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.183359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.795085 (E_RNA) where: Base-Base interactions energy: -731.947 where: short stacking energy: -290.601 Base-Backbone interact. energy: -1.397 local terms energy: -284.450583 where: bonds (distance) C4'-P energy: -43.031 bonds (distance) P-C4' energy: -48.552 flat angles C4'-P-C4' energy: -63.393 flat angles P-C4'-P energy: -40.774 tors. eta vs tors. theta energy: -88.701 Dist. restrs. and SS energy: 19.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -972.557872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.557872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.873833 (E_RNA) where: Base-Base interactions energy: -724.297 where: short stacking energy: -290.447 Base-Backbone interact. energy: 0.329 local terms energy: -263.905370 where: bonds (distance) C4'-P energy: -49.447 bonds (distance) P-C4' energy: -41.078 flat angles C4'-P-C4' energy: -56.320 flat angles P-C4'-P energy: -30.751 tors. eta vs tors. theta energy: -86.310 Dist. restrs. and SS energy: 15.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -921.978111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.978111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.549758 (E_RNA) where: Base-Base interactions energy: -687.675 where: short stacking energy: -275.439 Base-Backbone interact. energy: 3.506 local terms energy: -252.380804 where: bonds (distance) C4'-P energy: -44.654 bonds (distance) P-C4' energy: -44.597 flat angles C4'-P-C4' energy: -54.198 flat angles P-C4'-P energy: -36.363 tors. eta vs tors. theta energy: -72.568 Dist. restrs. and SS energy: 14.572 (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: 1 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -922.008730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.008730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.535228 (E_RNA) where: Base-Base interactions energy: -682.555 where: short stacking energy: -273.986 Base-Backbone interact. energy: 2.654 local terms energy: -260.633704 where: bonds (distance) C4'-P energy: -37.086 bonds (distance) P-C4' energy: -46.931 flat angles C4'-P-C4' energy: -53.328 flat angles P-C4'-P energy: -41.894 tors. eta vs tors. theta energy: -81.394 Dist. restrs. and SS energy: 18.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -1110.978758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.978758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.694113 (E_RNA) where: Base-Base interactions energy: -807.743 where: short stacking energy: -324.130 Base-Backbone interact. energy: -0.339 local terms energy: -322.612131 where: bonds (distance) C4'-P energy: -62.001 bonds (distance) P-C4' energy: -53.739 flat angles C4'-P-C4' energy: -67.170 flat angles P-C4'-P energy: -45.394 tors. eta vs tors. theta energy: -94.308 Dist. restrs. and SS energy: 19.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -1095.632464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.632464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.808020 (E_RNA) where: Base-Base interactions energy: -792.607 where: short stacking energy: -322.128 Base-Backbone interact. energy: 4.957 local terms energy: -324.158074 where: bonds (distance) C4'-P energy: -63.045 bonds (distance) P-C4' energy: -62.279 flat angles C4'-P-C4' energy: -61.756 flat angles P-C4'-P energy: -41.060 tors. eta vs tors. theta energy: -96.019 Dist. restrs. and SS energy: 16.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -1076.739880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.739880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.918296 (E_RNA) where: Base-Base interactions energy: -788.613 where: short stacking energy: -310.171 Base-Backbone interact. energy: -1.609 local terms energy: -307.696056 where: bonds (distance) C4'-P energy: -48.688 bonds (distance) P-C4' energy: -53.762 flat angles C4'-P-C4' energy: -63.955 flat angles P-C4'-P energy: -53.362 tors. eta vs tors. theta energy: -87.929 Dist. restrs. and SS energy: 21.178 (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: 6 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -1048.377030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.377030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.924124 (E_RNA) where: Base-Base interactions energy: -764.619 where: short stacking energy: -298.267 Base-Backbone interact. energy: 4.902 local terms energy: -302.206345 where: bonds (distance) C4'-P energy: -54.649 bonds (distance) P-C4' energy: -56.648 flat angles C4'-P-C4' energy: -63.750 flat angles P-C4'-P energy: -43.408 tors. eta vs tors. theta energy: -83.751 Dist. restrs. and SS energy: 13.547 (S_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: 328 Temperature: 1.100000 Total energy: -1041.846125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.846125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.647870 (E_RNA) where: Base-Base interactions energy: -749.708 where: short stacking energy: -278.977 Base-Backbone interact. energy: -0.370 local terms energy: -305.569762 where: bonds (distance) C4'-P energy: -49.560 bonds (distance) P-C4' energy: -66.648 flat angles C4'-P-C4' energy: -62.002 flat angles P-C4'-P energy: -42.574 tors. eta vs tors. theta energy: -84.786 Dist. restrs. and SS energy: 13.802 (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: 10 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -1023.395969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.395969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.855211 (E_RNA) where: Base-Base interactions energy: -760.060 where: short stacking energy: -305.214 Base-Backbone interact. energy: -1.133 local terms energy: -284.661999 where: bonds (distance) C4'-P energy: -36.317 bonds (distance) P-C4' energy: -49.611 flat angles C4'-P-C4' energy: -68.421 flat angles P-C4'-P energy: -37.123 tors. eta vs tors. theta energy: -93.190 Dist. restrs. and SS energy: 22.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -957.116332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.116332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.266629 (E_RNA) where: Base-Base interactions energy: -703.329 where: short stacking energy: -267.449 Base-Backbone interact. energy: -1.579 local terms energy: -270.358202 where: bonds (distance) C4'-P energy: -43.501 bonds (distance) P-C4' energy: -49.533 flat angles C4'-P-C4' energy: -61.675 flat angles P-C4'-P energy: -36.191 tors. eta vs tors. theta energy: -79.458 Dist. restrs. and SS energy: 18.150 (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: 4 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -961.835639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.835639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.580803 (E_RNA) where: Base-Base interactions energy: -707.095 where: short stacking energy: -270.458 Base-Backbone interact. energy: -1.116 local terms energy: -274.369395 where: bonds (distance) C4'-P energy: -59.105 bonds (distance) P-C4' energy: -45.217 flat angles C4'-P-C4' energy: -61.225 flat angles P-C4'-P energy: -31.970 tors. eta vs tors. theta energy: -76.852 Dist. restrs. and SS energy: 20.745 (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: 1 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -965.275570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.275570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.731445 (E_RNA) where: Base-Base interactions energy: -707.932 where: short stacking energy: -277.707 Base-Backbone interact. energy: -0.261 local terms energy: -272.538978 where: bonds (distance) C4'-P energy: -52.153 bonds (distance) P-C4' energy: -37.150 flat angles C4'-P-C4' energy: -59.160 flat angles P-C4'-P energy: -38.444 tors. eta vs tors. theta energy: -85.631 Dist. restrs. and SS energy: 15.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -895.599081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.599081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.495320 (E_RNA) where: Base-Base interactions energy: -663.730 where: short stacking energy: -250.970 Base-Backbone interact. energy: -1.076 local terms energy: -246.688886 where: bonds (distance) C4'-P energy: -47.994 bonds (distance) P-C4' energy: -47.577 flat angles C4'-P-C4' energy: -56.979 flat angles P-C4'-P energy: -31.459 tors. eta vs tors. theta energy: -62.679 Dist. restrs. and SS energy: 15.896 (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: 3 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -1128.565112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.565112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.461036 (E_RNA) where: Base-Base interactions energy: -824.017 where: short stacking energy: -329.978 Base-Backbone interact. energy: 0.686 local terms energy: -327.130518 where: bonds (distance) C4'-P energy: -59.820 bonds (distance) P-C4' energy: -57.774 flat angles C4'-P-C4' energy: -68.982 flat angles P-C4'-P energy: -49.591 tors. eta vs tors. theta energy: -90.963 Dist. restrs. and SS energy: 21.896 (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: 2 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -1108.960131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.960131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.097590 (E_RNA) where: Base-Base interactions energy: -819.674 where: short stacking energy: -322.533 Base-Backbone interact. energy: -1.772 local terms energy: -308.651885 where: bonds (distance) C4'-P energy: -49.852 bonds (distance) P-C4' energy: -61.644 flat angles C4'-P-C4' energy: -61.423 flat angles P-C4'-P energy: -40.932 tors. eta vs tors. theta energy: -94.802 Dist. restrs. and SS energy: 21.137 (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: 7 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -1086.260198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.260198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.632249 (E_RNA) where: Base-Base interactions energy: -804.664 where: short stacking energy: -327.826 Base-Backbone interact. energy: 6.624 local terms energy: -305.591776 where: bonds (distance) C4'-P energy: -52.458 bonds (distance) P-C4' energy: -52.024 flat angles C4'-P-C4' energy: -61.316 flat angles P-C4'-P energy: -47.449 tors. eta vs tors. theta energy: -92.346 Dist. restrs. and SS energy: 17.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -1058.787307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.787307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.853869 (E_RNA) where: Base-Base interactions energy: -770.162 where: short stacking energy: -324.265 Base-Backbone interact. energy: -0.026 local terms energy: -300.665285 where: bonds (distance) C4'-P energy: -54.510 bonds (distance) P-C4' energy: -56.891 flat angles C4'-P-C4' energy: -61.456 flat angles P-C4'-P energy: -37.133 tors. eta vs tors. theta energy: -90.675 Dist. restrs. and SS energy: 12.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -1023.863875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.863875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.581096 (E_RNA) where: Base-Base interactions energy: -751.386 where: short stacking energy: -317.434 Base-Backbone interact. energy: 5.856 local terms energy: -295.051655 where: bonds (distance) C4'-P energy: -57.333 bonds (distance) P-C4' energy: -43.309 flat angles C4'-P-C4' energy: -60.908 flat angles P-C4'-P energy: -41.998 tors. eta vs tors. theta energy: -91.504 Dist. restrs. and SS energy: 16.717 (S_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: 329 Temperature: 1.150000 Total energy: -1049.503756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.503756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.701146 (E_RNA) where: Base-Base interactions energy: -777.559 where: short stacking energy: -306.011 Base-Backbone interact. energy: 2.398 local terms energy: -295.539748 where: bonds (distance) C4'-P energy: -45.457 bonds (distance) P-C4' energy: -53.830 flat angles C4'-P-C4' energy: -54.576 flat angles P-C4'-P energy: -47.253 tors. eta vs tors. theta energy: -94.424 Dist. restrs. and SS energy: 21.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -982.086072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.086072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.339702 (E_RNA) where: Base-Base interactions energy: -727.456 where: short stacking energy: -278.277 Base-Backbone interact. energy: -0.502 local terms energy: -269.382078 where: bonds (distance) C4'-P energy: -47.273 bonds (distance) P-C4' energy: -60.002 flat angles C4'-P-C4' energy: -53.941 flat angles P-C4'-P energy: -34.633 tors. eta vs tors. theta energy: -73.534 Dist. restrs. and SS energy: 15.254 (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: 329 Temperature: 1.250000 Total energy: -942.200463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.200463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.117056 (E_RNA) where: Base-Base interactions energy: -697.007 where: short stacking energy: -265.619 Base-Backbone interact. energy: -1.972 local terms energy: -262.137679 where: bonds (distance) C4'-P energy: -47.022 bonds (distance) P-C4' energy: -43.311 flat angles C4'-P-C4' energy: -53.844 flat angles P-C4'-P energy: -37.913 tors. eta vs tors. theta energy: -80.048 Dist. restrs. and SS energy: 18.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -947.014856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.014856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.304996 (E_RNA) where: Base-Base interactions energy: -707.474 where: short stacking energy: -287.882 Base-Backbone interact. energy: -1.716 local terms energy: -253.114274 where: bonds (distance) C4'-P energy: -46.551 bonds (distance) P-C4' energy: -25.747 flat angles C4'-P-C4' energy: -57.506 flat angles P-C4'-P energy: -46.056 tors. eta vs tors. theta energy: -77.254 Dist. restrs. and SS energy: 15.290 (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: 5 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -905.718441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.718441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.441225 (E_RNA) where: Base-Base interactions energy: -677.700 where: short stacking energy: -273.797 Base-Backbone interact. energy: 7.379 local terms energy: -254.120627 where: bonds (distance) C4'-P energy: -51.363 bonds (distance) P-C4' energy: -41.193 flat angles C4'-P-C4' energy: -55.838 flat angles P-C4'-P energy: -30.144 tors. eta vs tors. theta energy: -75.582 Dist. restrs. and SS energy: 18.723 (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: 2 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -1122.675197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.675197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.315286 (E_RNA) where: Base-Base interactions energy: -815.987 where: short stacking energy: -331.396 Base-Backbone interact. energy: 0.035 local terms energy: -330.363594 where: bonds (distance) C4'-P energy: -56.411 bonds (distance) P-C4' energy: -53.802 flat angles C4'-P-C4' energy: -65.446 flat angles P-C4'-P energy: -54.466 tors. eta vs tors. theta energy: -100.239 Dist. restrs. and SS energy: 23.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -1102.038797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.038797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.470457 (E_RNA) where: Base-Base interactions energy: -814.994 where: short stacking energy: -327.457 Base-Backbone interact. energy: 4.049 local terms energy: -310.525601 where: bonds (distance) C4'-P energy: -55.980 bonds (distance) P-C4' energy: -55.481 flat angles C4'-P-C4' energy: -62.139 flat angles P-C4'-P energy: -47.025 tors. eta vs tors. theta energy: -89.901 Dist. restrs. and SS energy: 19.432 (S_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: 330 Temperature: 1.000000 Total energy: -1077.356321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.356321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.125510 (E_RNA) where: Base-Base interactions energy: -782.159 where: short stacking energy: -317.844 Base-Backbone interact. energy: -0.733 local terms energy: -307.233435 where: bonds (distance) C4'-P energy: -38.635 bonds (distance) P-C4' energy: -60.088 flat angles C4'-P-C4' energy: -62.111 flat angles P-C4'-P energy: -54.420 tors. eta vs tors. theta energy: -91.980 Dist. restrs. and SS energy: 12.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -1069.825972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.825972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.199521 (E_RNA) where: Base-Base interactions energy: -777.351 where: short stacking energy: -321.508 Base-Backbone interact. energy: 5.200 local terms energy: -312.048945 where: bonds (distance) C4'-P energy: -58.162 bonds (distance) P-C4' energy: -45.756 flat angles C4'-P-C4' energy: -65.506 flat angles P-C4'-P energy: -45.826 tors. eta vs tors. theta energy: -96.799 Dist. restrs. and SS energy: 14.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -1037.839970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.839970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.371207 (E_RNA) where: Base-Base interactions energy: -770.977 where: short stacking energy: -306.357 Base-Backbone interact. energy: 4.846 local terms energy: -286.240106 where: bonds (distance) C4'-P energy: -45.922 bonds (distance) P-C4' energy: -51.664 flat angles C4'-P-C4' energy: -59.765 flat angles P-C4'-P energy: -42.225 tors. eta vs tors. theta energy: -86.665 Dist. restrs. and SS energy: 14.531 (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: 10 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -1036.125610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.125610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.773775 (E_RNA) where: Base-Base interactions energy: -764.174 where: short stacking energy: -298.909 Base-Backbone interact. energy: -0.071 local terms energy: -292.529425 where: bonds (distance) C4'-P energy: -49.135 bonds (distance) P-C4' energy: -52.319 flat angles C4'-P-C4' energy: -59.622 flat angles P-C4'-P energy: -42.162 tors. eta vs tors. theta energy: -89.291 Dist. restrs. and SS energy: 20.648 (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: 8 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -1002.973037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.973037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.787434 (E_RNA) where: Base-Base interactions energy: -733.791 where: short stacking energy: -291.029 Base-Backbone interact. energy: -1.349 local terms energy: -281.647636 where: bonds (distance) C4'-P energy: -44.305 bonds (distance) P-C4' energy: -47.033 flat angles C4'-P-C4' energy: -60.895 flat angles P-C4'-P energy: -39.931 tors. eta vs tors. theta energy: -89.483 Dist. restrs. and SS energy: 13.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -915.163604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.163604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.446849 (E_RNA) where: Base-Base interactions energy: -673.925 where: short stacking energy: -245.697 Base-Backbone interact. energy: -1.311 local terms energy: -258.211032 where: bonds (distance) C4'-P energy: -57.779 bonds (distance) P-C4' energy: -41.489 flat angles C4'-P-C4' energy: -53.116 flat angles P-C4'-P energy: -37.671 tors. eta vs tors. theta energy: -68.157 Dist. restrs. and SS energy: 18.283 (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: 1 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -921.505006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.505006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.221499 (E_RNA) where: Base-Base interactions energy: -656.724 where: short stacking energy: -262.727 Base-Backbone interact. energy: 0.523 local terms energy: -280.020071 where: bonds (distance) C4'-P energy: -47.752 bonds (distance) P-C4' energy: -54.131 flat angles C4'-P-C4' energy: -59.095 flat angles P-C4'-P energy: -37.373 tors. eta vs tors. theta energy: -81.669 Dist. restrs. and SS energy: 14.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -906.602362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.602362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.010723 (E_RNA) where: Base-Base interactions energy: -687.382 where: short stacking energy: -261.917 Base-Backbone interact. energy: 9.111 local terms energy: -243.739972 where: bonds (distance) C4'-P energy: -35.610 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -58.298 flat angles P-C4'-P energy: -32.786 tors. eta vs tors. theta energy: -69.787 Dist. restrs. and SS energy: 15.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -1125.892030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.892030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.602121 (E_RNA) where: Base-Base interactions energy: -824.701 where: short stacking energy: -325.346 Base-Backbone interact. energy: 4.819 local terms energy: -326.720129 where: bonds (distance) C4'-P energy: -57.285 bonds (distance) P-C4' energy: -61.221 flat angles C4'-P-C4' energy: -70.295 flat angles P-C4'-P energy: -45.426 tors. eta vs tors. theta energy: -92.492 Dist. restrs. and SS energy: 20.710 (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: 9 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -1098.751256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.751256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.111133 (E_RNA) where: Base-Base interactions energy: -778.958 where: short stacking energy: -314.802 Base-Backbone interact. energy: -1.233 local terms energy: -333.919752 where: bonds (distance) C4'-P energy: -60.492 bonds (distance) P-C4' energy: -59.643 flat angles C4'-P-C4' energy: -68.561 flat angles P-C4'-P energy: -50.593 tors. eta vs tors. theta energy: -94.630 Dist. restrs. and SS energy: 15.360 (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: 3 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -1086.273169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.273169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.564657 (E_RNA) where: Base-Base interactions energy: -787.097 where: short stacking energy: -316.557 Base-Backbone interact. energy: -0.675 local terms energy: -318.793262 where: bonds (distance) C4'-P energy: -54.473 bonds (distance) P-C4' energy: -54.369 flat angles C4'-P-C4' energy: -64.141 flat angles P-C4'-P energy: -51.573 tors. eta vs tors. theta energy: -94.237 Dist. restrs. and SS energy: 20.291 (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: 7 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -1059.973516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.973516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.135929 (E_RNA) where: Base-Base interactions energy: -782.912 where: short stacking energy: -308.691 Base-Backbone interact. energy: 5.507 local terms energy: -298.730456 where: bonds (distance) C4'-P energy: -54.071 bonds (distance) P-C4' energy: -56.471 flat angles C4'-P-C4' energy: -59.528 flat angles P-C4'-P energy: -44.798 tors. eta vs tors. theta energy: -83.862 Dist. restrs. and SS energy: 16.162 (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: 6 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -1069.874232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.874232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.912122 (E_RNA) where: Base-Base interactions energy: -761.303 where: short stacking energy: -314.194 Base-Backbone interact. energy: -0.710 local terms energy: -322.899388 where: bonds (distance) C4'-P energy: -54.597 bonds (distance) P-C4' energy: -54.943 flat angles C4'-P-C4' energy: -66.644 flat angles P-C4'-P energy: -52.729 tors. eta vs tors. theta energy: -93.986 Dist. restrs. and SS energy: 15.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -1033.708820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.708820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.433541 (E_RNA) where: Base-Base interactions energy: -772.757 where: short stacking energy: -303.256 Base-Backbone interact. energy: -1.213 local terms energy: -275.463021 where: bonds (distance) C4'-P energy: -44.710 bonds (distance) P-C4' energy: -45.071 flat angles C4'-P-C4' energy: -66.395 flat angles P-C4'-P energy: -39.670 tors. eta vs tors. theta energy: -79.617 Dist. restrs. and SS energy: 15.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -1008.898199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.898199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.248405 (E_RNA) where: Base-Base interactions energy: -761.964 where: short stacking energy: -306.775 Base-Backbone interact. energy: 2.026 local terms energy: -269.310551 where: bonds (distance) C4'-P energy: -45.991 bonds (distance) P-C4' energy: -40.596 flat angles C4'-P-C4' energy: -56.464 flat angles P-C4'-P energy: -36.417 tors. eta vs tors. theta energy: -89.843 Dist. restrs. and SS energy: 20.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -970.371752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.371752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.870923 (E_RNA) where: Base-Base interactions energy: -725.219 where: short stacking energy: -283.935 Base-Backbone interact. energy: 1.678 local terms energy: -263.330832 where: bonds (distance) C4'-P energy: -52.250 bonds (distance) P-C4' energy: -45.346 flat angles C4'-P-C4' energy: -52.174 flat angles P-C4'-P energy: -37.561 tors. eta vs tors. theta energy: -76.000 Dist. restrs. and SS energy: 16.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -938.160359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.160359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.157732 (E_RNA) where: Base-Base interactions energy: -697.798 where: short stacking energy: -276.347 Base-Backbone interact. energy: 5.994 local terms energy: -263.352954 where: bonds (distance) C4'-P energy: -42.047 bonds (distance) P-C4' energy: -51.491 flat angles C4'-P-C4' energy: -61.345 flat angles P-C4'-P energy: -26.804 tors. eta vs tors. theta energy: -81.667 Dist. restrs. and SS energy: 16.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -930.786533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.786533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.290141 (E_RNA) where: Base-Base interactions energy: -706.830 where: short stacking energy: -273.946 Base-Backbone interact. energy: -0.353 local terms energy: -240.106904 where: bonds (distance) C4'-P energy: -40.028 bonds (distance) P-C4' energy: -39.166 flat angles C4'-P-C4' energy: -55.331 flat angles P-C4'-P energy: -27.701 tors. eta vs tors. theta energy: -77.880 Dist. restrs. and SS energy: 16.504 (S_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: 332 Temperature: 0.900000 Total energy: -1101.979924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.979924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.107053 (E_RNA) where: Base-Base interactions energy: -802.870 where: short stacking energy: -319.771 Base-Backbone interact. energy: 0.367 local terms energy: -311.604282 where: bonds (distance) C4'-P energy: -54.620 bonds (distance) P-C4' energy: -63.611 flat angles C4'-P-C4' energy: -64.860 flat angles P-C4'-P energy: -37.696 tors. eta vs tors. theta energy: -90.817 Dist. restrs. and SS energy: 12.127 (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: 2 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -1110.705497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.705497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.660258 (E_RNA) where: Base-Base interactions energy: -822.087 where: short stacking energy: -322.285 Base-Backbone interact. energy: 6.810 local terms energy: -318.383486 where: bonds (distance) C4'-P energy: -57.021 bonds (distance) P-C4' energy: -64.577 flat angles C4'-P-C4' energy: -60.210 flat angles P-C4'-P energy: -46.736 tors. eta vs tors. theta energy: -89.840 Dist. restrs. and SS energy: 22.955 (S_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: 332 Temperature: 1.000000 Total energy: -1058.457202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.457202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.950237 (E_RNA) where: Base-Base interactions energy: -778.548 where: short stacking energy: -311.093 Base-Backbone interact. energy: 5.447 local terms energy: -301.849445 where: bonds (distance) C4'-P energy: -48.061 bonds (distance) P-C4' energy: -58.784 flat angles C4'-P-C4' energy: -66.625 flat angles P-C4'-P energy: -40.300 tors. eta vs tors. theta energy: -88.079 Dist. restrs. and SS energy: 16.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -1062.161942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.161942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.869840 (E_RNA) where: Base-Base interactions energy: -785.654 where: short stacking energy: -324.856 Base-Backbone interact. energy: 1.113 local terms energy: -297.328424 where: bonds (distance) C4'-P energy: -48.295 bonds (distance) P-C4' energy: -56.613 flat angles C4'-P-C4' energy: -54.056 flat angles P-C4'-P energy: -42.880 tors. eta vs tors. theta energy: -95.484 Dist. restrs. and SS energy: 19.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -1044.365188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.365188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.441327 (E_RNA) where: Base-Base interactions energy: -760.317 where: short stacking energy: -311.101 Base-Backbone interact. energy: -1.157 local terms energy: -298.967074 where: bonds (distance) C4'-P energy: -44.072 bonds (distance) P-C4' energy: -55.929 flat angles C4'-P-C4' energy: -60.977 flat angles P-C4'-P energy: -43.034 tors. eta vs tors. theta energy: -94.956 Dist. restrs. and SS energy: 16.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -1014.687623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.687623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.170842 (E_RNA) where: Base-Base interactions energy: -752.636 where: short stacking energy: -295.572 Base-Backbone interact. energy: -2.526 local terms energy: -278.008689 where: bonds (distance) C4'-P energy: -52.947 bonds (distance) P-C4' energy: -39.717 flat angles C4'-P-C4' energy: -52.243 flat angles P-C4'-P energy: -47.798 tors. eta vs tors. theta energy: -85.304 Dist. restrs. and SS energy: 18.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -1000.249742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.249742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.610189 (E_RNA) where: Base-Base interactions energy: -733.297 where: short stacking energy: -288.324 Base-Backbone interact. energy: 1.316 local terms energy: -289.628742 where: bonds (distance) C4'-P energy: -56.211 bonds (distance) P-C4' energy: -43.471 flat angles C4'-P-C4' energy: -57.744 flat angles P-C4'-P energy: -45.887 tors. eta vs tors. theta energy: -86.317 Dist. restrs. and SS energy: 21.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -971.286708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.286708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.815424 (E_RNA) where: Base-Base interactions energy: -722.614 where: short stacking energy: -295.697 Base-Backbone interact. energy: 11.722 local terms energy: -281.922655 where: bonds (distance) C4'-P energy: -55.080 bonds (distance) P-C4' energy: -38.021 flat angles C4'-P-C4' energy: -62.522 flat angles P-C4'-P energy: -43.746 tors. eta vs tors. theta energy: -82.554 Dist. restrs. and SS energy: 21.529 (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: 5 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -901.947308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.947308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.287097 (E_RNA) where: Base-Base interactions energy: -657.657 where: short stacking energy: -258.217 Base-Backbone interact. energy: 2.455 local terms energy: -264.084950 where: bonds (distance) C4'-P energy: -63.891 bonds (distance) P-C4' energy: -47.445 flat angles C4'-P-C4' energy: -51.844 flat angles P-C4'-P energy: -37.511 tors. eta vs tors. theta energy: -63.394 Dist. restrs. and SS energy: 17.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -882.042903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.042903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.280209 (E_RNA) where: Base-Base interactions energy: -633.390 where: short stacking energy: -239.813 Base-Backbone interact. energy: -1.395 local terms energy: -263.494399 where: bonds (distance) C4'-P energy: -49.822 bonds (distance) P-C4' energy: -57.050 flat angles C4'-P-C4' energy: -55.639 flat angles P-C4'-P energy: -28.251 tors. eta vs tors. theta energy: -72.732 Dist. restrs. and SS energy: 16.237 (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: 9 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -1118.410764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.410764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.797633 (E_RNA) where: Base-Base interactions energy: -804.909 where: short stacking energy: -329.672 Base-Backbone interact. energy: 0.031 local terms energy: -328.918982 where: bonds (distance) C4'-P energy: -57.675 bonds (distance) P-C4' energy: -59.164 flat angles C4'-P-C4' energy: -71.863 flat angles P-C4'-P energy: -44.524 tors. eta vs tors. theta energy: -95.693 Dist. restrs. and SS energy: 15.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -1094.490563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.490563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.868230 (E_RNA) where: Base-Base interactions energy: -796.351 where: short stacking energy: -331.459 Base-Backbone interact. energy: 4.254 local terms energy: -319.771850 where: bonds (distance) C4'-P energy: -55.793 bonds (distance) P-C4' energy: -55.348 flat angles C4'-P-C4' energy: -71.366 flat angles P-C4'-P energy: -41.283 tors. eta vs tors. theta energy: -95.981 Dist. restrs. and SS energy: 17.378 (S_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: 333 Temperature: 1.000000 Total energy: -1087.135821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.135821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.240545 (E_RNA) where: Base-Base interactions energy: -787.369 where: short stacking energy: -318.253 Base-Backbone interact. energy: 3.289 local terms energy: -315.160097 where: bonds (distance) C4'-P energy: -57.609 bonds (distance) P-C4' energy: -54.166 flat angles C4'-P-C4' energy: -59.676 flat angles P-C4'-P energy: -49.574 tors. eta vs tors. theta energy: -94.135 Dist. restrs. and SS energy: 12.105 (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: 6 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -1056.282831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.282831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.842315 (E_RNA) where: Base-Base interactions energy: -784.652 where: short stacking energy: -312.231 Base-Backbone interact. energy: 6.633 local terms energy: -292.823615 where: bonds (distance) C4'-P energy: -55.654 bonds (distance) P-C4' energy: -42.968 flat angles C4'-P-C4' energy: -62.820 flat angles P-C4'-P energy: -37.669 tors. eta vs tors. theta energy: -93.713 Dist. restrs. and SS energy: 14.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -1041.354143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.354143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.993432 (E_RNA) where: Base-Base interactions energy: -770.464 where: short stacking energy: -305.858 Base-Backbone interact. energy: -0.093 local terms energy: -289.436031 where: bonds (distance) C4'-P energy: -40.886 bonds (distance) P-C4' energy: -53.877 flat angles C4'-P-C4' energy: -64.110 flat angles P-C4'-P energy: -41.911 tors. eta vs tors. theta energy: -88.652 Dist. restrs. and SS energy: 18.639 (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: 8 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -1006.930694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.930694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.551914 (E_RNA) where: Base-Base interactions energy: -733.597 where: short stacking energy: -289.340 Base-Backbone interact. energy: -0.647 local terms energy: -289.307871 where: bonds (distance) C4'-P energy: -50.670 bonds (distance) P-C4' energy: -47.365 flat angles C4'-P-C4' energy: -60.019 flat angles P-C4'-P energy: -46.509 tors. eta vs tors. theta energy: -84.745 Dist. restrs. and SS energy: 16.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -1003.301484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.301484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.004826 (E_RNA) where: Base-Base interactions energy: -766.215 where: short stacking energy: -302.206 Base-Backbone interact. energy: 2.630 local terms energy: -261.419586 where: bonds (distance) C4'-P energy: -32.514 bonds (distance) P-C4' energy: -47.642 flat angles C4'-P-C4' energy: -45.361 flat angles P-C4'-P energy: -46.133 tors. eta vs tors. theta energy: -89.769 Dist. restrs. and SS energy: 21.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -998.779087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.779087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.016634 (E_RNA) where: Base-Base interactions energy: -747.658 where: short stacking energy: -294.639 Base-Backbone interact. energy: 1.280 local terms energy: -271.639188 where: bonds (distance) C4'-P energy: -38.166 bonds (distance) P-C4' energy: -48.014 flat angles C4'-P-C4' energy: -61.370 flat angles P-C4'-P energy: -36.885 tors. eta vs tors. theta energy: -87.204 Dist. restrs. and SS energy: 19.238 (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: 5 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -902.318152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.318152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.533989 (E_RNA) where: Base-Base interactions energy: -659.057 where: short stacking energy: -249.470 Base-Backbone interact. energy: -0.663 local terms energy: -255.813421 where: bonds (distance) C4'-P energy: -44.637 bonds (distance) P-C4' energy: -48.949 flat angles C4'-P-C4' energy: -49.686 flat angles P-C4'-P energy: -43.865 tors. eta vs tors. theta energy: -68.677 Dist. restrs. and SS energy: 13.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -881.414343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.414343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.736629 (E_RNA) where: Base-Base interactions energy: -663.894 where: short stacking energy: -259.197 Base-Backbone interact. energy: 5.413 local terms energy: -237.255631 where: bonds (distance) C4'-P energy: -34.369 bonds (distance) P-C4' energy: -47.907 flat angles C4'-P-C4' energy: -60.154 flat angles P-C4'-P energy: -27.333 tors. eta vs tors. theta energy: -67.493 Dist. restrs. and SS energy: 14.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -1109.019710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.019710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.061614 (E_RNA) where: Base-Base interactions energy: -811.522 where: short stacking energy: -319.233 Base-Backbone interact. energy: 4.278 local terms energy: -320.818018 where: bonds (distance) C4'-P energy: -61.491 bonds (distance) P-C4' energy: -47.481 flat angles C4'-P-C4' energy: -66.293 flat angles P-C4'-P energy: -49.126 tors. eta vs tors. theta energy: -96.427 Dist. restrs. and SS energy: 19.042 (S_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: 334 Temperature: 0.950000 Total energy: -1080.229073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.229073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.422816 (E_RNA) where: Base-Base interactions energy: -786.174 where: short stacking energy: -311.234 Base-Backbone interact. energy: 0.109 local terms energy: -311.357689 where: bonds (distance) C4'-P energy: -57.161 bonds (distance) P-C4' energy: -59.988 flat angles C4'-P-C4' energy: -62.857 flat angles P-C4'-P energy: -41.012 tors. eta vs tors. theta energy: -90.339 Dist. restrs. and SS energy: 17.194 (S_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: 334 Temperature: 1.000000 Total energy: -1075.468282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.468282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.153024 (E_RNA) where: Base-Base interactions energy: -796.155 where: short stacking energy: -321.789 Base-Backbone interact. energy: 2.194 local terms energy: -300.191876 where: bonds (distance) C4'-P energy: -41.548 bonds (distance) P-C4' energy: -53.852 flat angles C4'-P-C4' energy: -65.302 flat angles P-C4'-P energy: -49.942 tors. eta vs tors. theta energy: -89.547 Dist. restrs. and SS energy: 18.685 (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: 7 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -1065.412423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.412423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.559669 (E_RNA) where: Base-Base interactions energy: -779.305 where: short stacking energy: -304.242 Base-Backbone interact. energy: 6.098 local terms energy: -308.353271 where: bonds (distance) C4'-P energy: -53.345 bonds (distance) P-C4' energy: -60.803 flat angles C4'-P-C4' energy: -57.000 flat angles P-C4'-P energy: -49.479 tors. eta vs tors. theta energy: -87.726 Dist. restrs. and SS energy: 16.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -1018.103076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.103076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.822174 (E_RNA) where: Base-Base interactions energy: -753.861 where: short stacking energy: -294.622 Base-Backbone interact. energy: 4.773 local terms energy: -287.734168 where: bonds (distance) C4'-P energy: -53.923 bonds (distance) P-C4' energy: -56.576 flat angles C4'-P-C4' energy: -56.104 flat angles P-C4'-P energy: -39.324 tors. eta vs tors. theta energy: -81.807 Dist. restrs. and SS energy: 18.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -1021.578002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.578002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.152829 (E_RNA) where: Base-Base interactions energy: -746.329 where: short stacking energy: -287.501 Base-Backbone interact. energy: -1.686 local terms energy: -287.138377 where: bonds (distance) C4'-P energy: -49.827 bonds (distance) P-C4' energy: -51.428 flat angles C4'-P-C4' energy: -66.003 flat angles P-C4'-P energy: -38.535 tors. eta vs tors. theta energy: -81.345 Dist. restrs. and SS energy: 13.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -999.182413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.182413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.177459 (E_RNA) where: Base-Base interactions energy: -744.531 where: short stacking energy: -285.200 Base-Backbone interact. energy: -1.078 local terms energy: -274.567805 where: bonds (distance) C4'-P energy: -47.402 bonds (distance) P-C4' energy: -52.049 flat angles C4'-P-C4' energy: -56.936 flat angles P-C4'-P energy: -32.651 tors. eta vs tors. theta energy: -85.530 Dist. restrs. and SS energy: 20.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -971.565348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.565348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.357039 (E_RNA) where: Base-Base interactions energy: -706.394 where: short stacking energy: -297.585 Base-Backbone interact. energy: -0.809 local terms energy: -279.153834 where: bonds (distance) C4'-P energy: -35.362 bonds (distance) P-C4' energy: -50.926 flat angles C4'-P-C4' energy: -65.402 flat angles P-C4'-P energy: -36.975 tors. eta vs tors. theta energy: -90.489 Dist. restrs. and SS energy: 14.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -896.377046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.377046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.097456 (E_RNA) where: Base-Base interactions energy: -666.451 where: short stacking energy: -249.434 Base-Backbone interact. energy: 3.228 local terms energy: -248.874796 where: bonds (distance) C4'-P energy: -30.983 bonds (distance) P-C4' energy: -55.227 flat angles C4'-P-C4' energy: -52.737 flat angles P-C4'-P energy: -41.710 tors. eta vs tors. theta energy: -68.218 Dist. restrs. and SS energy: 15.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -908.165429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.165429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.817566 (E_RNA) where: Base-Base interactions energy: -668.703 where: short stacking energy: -251.984 Base-Backbone interact. energy: -1.210 local terms energy: -254.905041 where: bonds (distance) C4'-P energy: -43.372 bonds (distance) P-C4' energy: -49.205 flat angles C4'-P-C4' energy: -64.236 flat angles P-C4'-P energy: -23.373 tors. eta vs tors. theta energy: -74.719 Dist. restrs. and SS energy: 16.652 (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: 2 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -1133.040814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.040814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.166040 (E_RNA) where: Base-Base interactions energy: -826.191 where: short stacking energy: -336.365 Base-Backbone interact. energy: 5.260 local terms energy: -332.234870 where: bonds (distance) C4'-P energy: -57.814 bonds (distance) P-C4' energy: -62.125 flat angles C4'-P-C4' energy: -63.225 flat angles P-C4'-P energy: -50.557 tors. eta vs tors. theta energy: -98.513 Dist. restrs. and SS energy: 20.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -1100.436045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.436045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.472588 (E_RNA) where: Base-Base interactions energy: -798.945 where: short stacking energy: -315.185 Base-Backbone interact. energy: 3.989 local terms energy: -320.516777 where: bonds (distance) C4'-P energy: -52.714 bonds (distance) P-C4' energy: -62.828 flat angles C4'-P-C4' energy: -67.788 flat angles P-C4'-P energy: -41.689 tors. eta vs tors. theta energy: -95.498 Dist. restrs. and SS energy: 15.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -1063.538902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.538902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.879588 (E_RNA) where: Base-Base interactions energy: -777.268 where: short stacking energy: -311.657 Base-Backbone interact. energy: 1.570 local terms energy: -302.181001 where: bonds (distance) C4'-P energy: -61.132 bonds (distance) P-C4' energy: -62.224 flat angles C4'-P-C4' energy: -57.275 flat angles P-C4'-P energy: -30.530 tors. eta vs tors. theta energy: -91.020 Dist. restrs. and SS energy: 14.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -1055.298037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.298037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.360047 (E_RNA) where: Base-Base interactions energy: -762.689 where: short stacking energy: -310.243 Base-Backbone interact. energy: 3.891 local terms energy: -311.562847 where: bonds (distance) C4'-P energy: -49.389 bonds (distance) P-C4' energy: -66.275 flat angles C4'-P-C4' energy: -67.931 flat angles P-C4'-P energy: -38.734 tors. eta vs tors. theta energy: -89.234 Dist. restrs. and SS energy: 15.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -1019.036954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.036954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.885828 (E_RNA) where: Base-Base interactions energy: -754.044 where: short stacking energy: -299.468 Base-Backbone interact. energy: 5.638 local terms energy: -291.480138 where: bonds (distance) C4'-P energy: -55.299 bonds (distance) P-C4' energy: -53.286 flat angles C4'-P-C4' energy: -65.441 flat angles P-C4'-P energy: -33.124 tors. eta vs tors. theta energy: -84.330 Dist. restrs. and SS energy: 20.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -1024.372695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.372695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.634900 (E_RNA) where: Base-Base interactions energy: -751.808 where: short stacking energy: -303.156 Base-Backbone interact. energy: 0.439 local terms energy: -292.265900 where: bonds (distance) C4'-P energy: -46.705 bonds (distance) P-C4' energy: -47.916 flat angles C4'-P-C4' energy: -66.182 flat angles P-C4'-P energy: -40.998 tors. eta vs tors. theta energy: -90.465 Dist. restrs. and SS energy: 19.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -1004.942872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.942872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.339158 (E_RNA) where: Base-Base interactions energy: -740.181 where: short stacking energy: -301.157 Base-Backbone interact. energy: -1.905 local terms energy: -280.253833 where: bonds (distance) C4'-P energy: -42.525 bonds (distance) P-C4' energy: -52.994 flat angles C4'-P-C4' energy: -61.749 flat angles P-C4'-P energy: -32.941 tors. eta vs tors. theta energy: -90.044 Dist. restrs. and SS energy: 17.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -896.079553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.079553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.373449 (E_RNA) where: Base-Base interactions energy: -664.960 where: short stacking energy: -251.355 Base-Backbone interact. energy: 4.856 local terms energy: -250.269791 where: bonds (distance) C4'-P energy: -32.172 bonds (distance) P-C4' energy: -49.298 flat angles C4'-P-C4' energy: -58.673 flat angles P-C4'-P energy: -37.584 tors. eta vs tors. theta energy: -72.543 Dist. restrs. and SS energy: 14.294 (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: 335 Temperature: 1.300000 Total energy: -943.734105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.734105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.465521 (E_RNA) where: Base-Base interactions energy: -696.277 where: short stacking energy: -271.355 Base-Backbone interact. energy: -1.641 local terms energy: -264.547280 where: bonds (distance) C4'-P energy: -46.366 bonds (distance) P-C4' energy: -55.527 flat angles C4'-P-C4' energy: -52.898 flat angles P-C4'-P energy: -30.342 tors. eta vs tors. theta energy: -79.415 Dist. restrs. and SS energy: 18.731 (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: 1 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -893.147121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.147121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.787289 (E_RNA) where: Base-Base interactions energy: -664.123 where: short stacking energy: -267.586 Base-Backbone interact. energy: 0.348 local terms energy: -244.012681 where: bonds (distance) C4'-P energy: -53.112 bonds (distance) P-C4' energy: -37.453 flat angles C4'-P-C4' energy: -42.985 flat angles P-C4'-P energy: -36.214 tors. eta vs tors. theta energy: -74.249 Dist. restrs. and SS energy: 14.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -1124.794719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.794719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.490512 (E_RNA) where: Base-Base interactions energy: -815.553 where: short stacking energy: -334.789 Base-Backbone interact. energy: 4.631 local terms energy: -331.567943 where: bonds (distance) C4'-P energy: -50.417 bonds (distance) P-C4' energy: -58.421 flat angles C4'-P-C4' energy: -73.640 flat angles P-C4'-P energy: -51.046 tors. eta vs tors. theta energy: -98.044 Dist. restrs. and SS energy: 17.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -1099.423742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.423742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.487622 (E_RNA) where: Base-Base interactions energy: -803.796 where: short stacking energy: -321.354 Base-Backbone interact. energy: 4.595 local terms energy: -323.286224 where: bonds (distance) C4'-P energy: -57.711 bonds (distance) P-C4' energy: -63.889 flat angles C4'-P-C4' energy: -64.344 flat angles P-C4'-P energy: -44.006 tors. eta vs tors. theta energy: -93.337 Dist. restrs. and SS energy: 23.064 (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: 7 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -1092.143453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.143453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.954944 (E_RNA) where: Base-Base interactions energy: -796.814 where: short stacking energy: -317.147 Base-Backbone interact. energy: 6.289 local terms energy: -320.429689 where: bonds (distance) C4'-P energy: -55.372 bonds (distance) P-C4' energy: -51.673 flat angles C4'-P-C4' energy: -66.745 flat angles P-C4'-P energy: -44.687 tors. eta vs tors. theta energy: -101.952 Dist. restrs. and SS energy: 18.811 (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: 9 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -1039.875811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.875811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.168725 (E_RNA) where: Base-Base interactions energy: -768.394 where: short stacking energy: -313.486 Base-Backbone interact. energy: 1.166 local terms energy: -285.940337 where: bonds (distance) C4'-P energy: -52.482 bonds (distance) P-C4' energy: -48.372 flat angles C4'-P-C4' energy: -56.658 flat angles P-C4'-P energy: -37.345 tors. eta vs tors. theta energy: -91.083 Dist. restrs. and SS energy: 13.293 (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: 3 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -1038.071181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.071181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.190691 (E_RNA) where: Base-Base interactions energy: -762.453 where: short stacking energy: -300.387 Base-Backbone interact. energy: -1.629 local terms energy: -292.108452 where: bonds (distance) C4'-P energy: -52.183 bonds (distance) P-C4' energy: -47.287 flat angles C4'-P-C4' energy: -66.528 flat angles P-C4'-P energy: -35.414 tors. eta vs tors. theta energy: -90.697 Dist. restrs. and SS energy: 18.120 (S_DIST_RNA) chem. 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: -1031.925341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.925341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.026351 (E_RNA) where: Base-Base interactions energy: -740.685 where: short stacking energy: -305.040 Base-Backbone interact. energy: -0.684 local terms energy: -311.657309 where: bonds (distance) C4'-P energy: -53.101 bonds (distance) P-C4' energy: -60.610 flat angles C4'-P-C4' energy: -68.684 flat angles P-C4'-P energy: -33.705 tors. eta vs tors. theta energy: -95.558 Dist. restrs. and SS energy: 21.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -1010.482665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.482665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.301417 (E_RNA) where: Base-Base interactions energy: -740.575 where: short stacking energy: -294.227 Base-Backbone interact. energy: -1.178 local terms energy: -285.548450 where: bonds (distance) C4'-P energy: -52.827 bonds (distance) P-C4' energy: -38.387 flat angles C4'-P-C4' energy: -62.311 flat angles P-C4'-P energy: -43.582 tors. eta vs tors. theta energy: -88.441 Dist. restrs. and SS energy: 16.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -943.090231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.090231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.762215 (E_RNA) where: Base-Base interactions energy: -686.559 where: short stacking energy: -263.186 Base-Backbone interact. energy: 4.188 local terms energy: -275.390638 where: bonds (distance) C4'-P energy: -50.306 bonds (distance) P-C4' energy: -56.901 flat angles C4'-P-C4' energy: -56.484 flat angles P-C4'-P energy: -32.646 tors. eta vs tors. theta energy: -79.053 Dist. restrs. and SS energy: 14.672 (S_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: 336 Temperature: 1.300000 Total energy: -934.271285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.271285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.780942 (E_RNA) where: Base-Base interactions energy: -692.242 where: short stacking energy: -285.501 Base-Backbone interact. energy: -2.383 local terms energy: -252.155931 where: bonds (distance) C4'-P energy: -37.927 bonds (distance) P-C4' energy: -53.475 flat angles C4'-P-C4' energy: -47.361 flat angles P-C4'-P energy: -28.244 tors. eta vs tors. theta energy: -85.149 Dist. restrs. and SS energy: 12.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -895.982641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.982641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.941818 (E_RNA) where: Base-Base interactions energy: -681.723 where: short stacking energy: -273.114 Base-Backbone interact. energy: 7.240 local terms energy: -239.458345 where: bonds (distance) C4'-P energy: -50.119 bonds (distance) P-C4' energy: -25.515 flat angles C4'-P-C4' energy: -56.055 flat angles P-C4'-P energy: -28.694 tors. eta vs tors. theta energy: -79.075 Dist. restrs. and SS energy: 17.959 (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: 337 Temperature: 0.900000 Total energy: -1125.266019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.266019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.548385 (E_RNA) where: Base-Base interactions energy: -821.736 where: short stacking energy: -321.421 Base-Backbone interact. energy: 5.181 local terms energy: -324.994335 where: bonds (distance) C4'-P energy: -59.290 bonds (distance) P-C4' energy: -57.597 flat angles C4'-P-C4' energy: -63.071 flat angles P-C4'-P energy: -52.300 tors. eta vs tors. theta energy: -92.736 Dist. restrs. and SS energy: 16.282 (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: 2 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -1097.868634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.868634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.751767 (E_RNA) where: Base-Base interactions energy: -807.407 where: short stacking energy: -322.410 Base-Backbone interact. energy: 11.357 local terms energy: -323.702061 where: bonds (distance) C4'-P energy: -56.849 bonds (distance) P-C4' energy: -53.929 flat angles C4'-P-C4' energy: -64.079 flat angles P-C4'-P energy: -51.652 tors. eta vs tors. theta energy: -97.194 Dist. restrs. and SS energy: 21.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -1094.892267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.892267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.416062 (E_RNA) where: Base-Base interactions energy: -781.000 where: short stacking energy: -308.232 Base-Backbone interact. energy: -0.273 local terms energy: -329.143472 where: bonds (distance) C4'-P energy: -61.247 bonds (distance) P-C4' energy: -55.112 flat angles C4'-P-C4' energy: -73.363 flat angles P-C4'-P energy: -50.445 tors. eta vs tors. theta energy: -88.976 Dist. restrs. and SS energy: 15.524 (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: 3 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -1060.969503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.969503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.068114 (E_RNA) where: Base-Base interactions energy: -787.793 where: short stacking energy: -329.987 Base-Backbone interact. energy: 5.715 local terms energy: -298.990388 where: bonds (distance) C4'-P energy: -51.722 bonds (distance) P-C4' energy: -53.043 flat angles C4'-P-C4' energy: -58.015 flat angles P-C4'-P energy: -44.545 tors. eta vs tors. theta energy: -91.665 Dist. restrs. and SS energy: 20.099 (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: 9 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -1021.139556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.139556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.957444 (E_RNA) where: Base-Base interactions energy: -740.739 where: short stacking energy: -301.564 Base-Backbone interact. energy: 0.541 local terms energy: -295.760192 where: bonds (distance) C4'-P energy: -42.061 bonds (distance) P-C4' energy: -54.411 flat angles C4'-P-C4' energy: -56.540 flat angles P-C4'-P energy: -51.381 tors. eta vs tors. theta energy: -91.368 Dist. restrs. and SS energy: 14.818 (S_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: 337 Temperature: 1.150000 Total energy: -1004.081243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.081243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.882561 (E_RNA) where: Base-Base interactions energy: -737.275 where: short stacking energy: -300.110 Base-Backbone interact. energy: 2.483 local terms energy: -284.090223 where: bonds (distance) C4'-P energy: -47.619 bonds (distance) P-C4' energy: -49.884 flat angles C4'-P-C4' energy: -58.542 flat angles P-C4'-P energy: -39.930 tors. eta vs tors. theta energy: -88.115 Dist. restrs. and SS energy: 14.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -1013.613139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.613139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.614941 (E_RNA) where: Base-Base interactions energy: -763.977 where: short stacking energy: -293.831 Base-Backbone interact. energy: -0.854 local terms energy: -269.784529 where: bonds (distance) C4'-P energy: -40.647 bonds (distance) P-C4' energy: -51.000 flat angles C4'-P-C4' energy: -58.659 flat angles P-C4'-P energy: -36.748 tors. eta vs tors. theta energy: -82.731 Dist. restrs. and SS energy: 21.002 (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: 5 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -962.394255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.394255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.904375 (E_RNA) where: Base-Base interactions energy: -720.689 where: short stacking energy: -284.887 Base-Backbone interact. energy: 5.152 local terms energy: -262.367432 where: bonds (distance) C4'-P energy: -49.647 bonds (distance) P-C4' energy: -49.575 flat angles C4'-P-C4' energy: -41.249 flat angles P-C4'-P energy: -36.783 tors. eta vs tors. theta energy: -85.114 Dist. restrs. and SS energy: 15.510 (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: 10 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -930.579434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.579434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.352062 (E_RNA) where: Base-Base interactions energy: -682.849 where: short stacking energy: -279.660 Base-Backbone interact. energy: 3.737 local terms energy: -270.240295 where: bonds (distance) C4'-P energy: -45.934 bonds (distance) P-C4' energy: -44.358 flat angles C4'-P-C4' energy: -50.157 flat angles P-C4'-P energy: -40.812 tors. eta vs tors. theta energy: -88.979 Dist. restrs. and SS energy: 18.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -893.198942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.198942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.795728 (E_RNA) where: Base-Base interactions energy: -660.862 where: short stacking energy: -255.110 Base-Backbone interact. energy: -0.063 local terms energy: -246.870549 where: bonds (distance) C4'-P energy: -42.416 bonds (distance) P-C4' energy: -39.044 flat angles C4'-P-C4' energy: -53.767 flat angles P-C4'-P energy: -46.992 tors. eta vs tors. theta energy: -64.651 Dist. restrs. and SS energy: 14.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -1115.772585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.772585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.632576 (E_RNA) where: Base-Base interactions energy: -826.184 where: short stacking energy: -331.571 Base-Backbone interact. energy: 4.822 local terms energy: -312.270652 where: bonds (distance) C4'-P energy: -54.888 bonds (distance) P-C4' energy: -63.953 flat angles C4'-P-C4' energy: -60.669 flat angles P-C4'-P energy: -43.361 tors. eta vs tors. theta energy: -89.399 Dist. restrs. and SS energy: 17.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -1110.220476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.220476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.175902 (E_RNA) where: Base-Base interactions energy: -809.506 where: short stacking energy: -331.902 Base-Backbone interact. energy: 5.130 local terms energy: -327.800113 where: bonds (distance) C4'-P energy: -57.058 bonds (distance) P-C4' energy: -56.941 flat angles C4'-P-C4' energy: -67.626 flat angles P-C4'-P energy: -48.247 tors. eta vs tors. theta energy: -97.928 Dist. restrs. and SS energy: 21.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -1084.340601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.340601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.596021 (E_RNA) where: Base-Base interactions energy: -791.141 where: short stacking energy: -326.988 Base-Backbone interact. energy: -0.616 local terms energy: -305.839223 where: bonds (distance) C4'-P energy: -52.034 bonds (distance) P-C4' energy: -57.255 flat angles C4'-P-C4' energy: -60.792 flat angles P-C4'-P energy: -44.159 tors. eta vs tors. theta energy: -91.599 Dist. restrs. and SS energy: 13.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -1058.328957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.328957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.099888 (E_RNA) where: Base-Base interactions energy: -777.192 where: short stacking energy: -305.488 Base-Backbone interact. energy: 1.388 local terms energy: -301.295735 where: bonds (distance) C4'-P energy: -54.789 bonds (distance) P-C4' energy: -52.775 flat angles C4'-P-C4' energy: -61.635 flat angles P-C4'-P energy: -43.415 tors. eta vs tors. theta energy: -88.681 Dist. restrs. and SS energy: 18.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -1033.325496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.325496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.544934 (E_RNA) where: Base-Base interactions energy: -763.827 where: short stacking energy: -297.728 Base-Backbone interact. energy: -1.087 local terms energy: -283.630654 where: bonds (distance) C4'-P energy: -58.357 bonds (distance) P-C4' energy: -54.867 flat angles C4'-P-C4' energy: -51.570 flat angles P-C4'-P energy: -32.502 tors. eta vs tors. theta energy: -86.336 Dist. restrs. and SS energy: 15.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -1076.855236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.855236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.712020 (E_RNA) where: Base-Base interactions energy: -782.858 where: short stacking energy: -313.906 Base-Backbone interact. energy: 7.012 local terms energy: -314.866890 where: bonds (distance) C4'-P energy: -57.075 bonds (distance) P-C4' energy: -56.533 flat angles C4'-P-C4' energy: -62.909 flat angles P-C4'-P energy: -47.535 tors. eta vs tors. theta energy: -90.814 Dist. restrs. and SS energy: 13.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -1007.793781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.793781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.402519 (E_RNA) where: Base-Base interactions energy: -744.321 where: short stacking energy: -302.980 Base-Backbone interact. energy: 4.883 local terms energy: -284.964074 where: bonds (distance) C4'-P energy: -53.899 bonds (distance) P-C4' energy: -48.147 flat angles C4'-P-C4' energy: -55.368 flat angles P-C4'-P energy: -42.055 tors. eta vs tors. theta energy: -85.495 Dist. restrs. and SS energy: 16.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -962.945870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.945870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.703071 (E_RNA) where: Base-Base interactions energy: -703.478 where: short stacking energy: -283.244 Base-Backbone interact. energy: -0.493 local terms energy: -279.731443 where: bonds (distance) C4'-P energy: -53.480 bonds (distance) P-C4' energy: -48.305 flat angles C4'-P-C4' energy: -60.596 flat angles P-C4'-P energy: -36.622 tors. eta vs tors. theta energy: -80.729 Dist. restrs. and SS energy: 20.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -919.131758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.131758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.005975 (E_RNA) where: Base-Base interactions energy: -675.421 where: short stacking energy: -265.421 Base-Backbone interact. energy: 4.233 local terms energy: -262.818772 where: bonds (distance) C4'-P energy: -46.147 bonds (distance) P-C4' energy: -56.594 flat angles C4'-P-C4' energy: -59.333 flat angles P-C4'-P energy: -32.763 tors. eta vs tors. theta energy: -67.982 Dist. restrs. and SS energy: 14.874 (S_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: 338 Temperature: 1.350000 Total energy: -894.395099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.395099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.994209 (E_RNA) where: Base-Base interactions energy: -645.682 where: short stacking energy: -258.942 Base-Backbone interact. energy: -0.952 local terms energy: -259.360320 where: bonds (distance) C4'-P energy: -29.430 bonds (distance) P-C4' energy: -47.521 flat angles C4'-P-C4' energy: -63.032 flat angles P-C4'-P energy: -39.325 tors. eta vs tors. theta energy: -80.052 Dist. restrs. and SS energy: 11.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -1114.473601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.473601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.613523 (E_RNA) where: Base-Base interactions energy: -809.788 where: short stacking energy: -327.441 Base-Backbone interact. energy: 5.373 local terms energy: -326.198105 where: bonds (distance) C4'-P energy: -62.348 bonds (distance) P-C4' energy: -54.496 flat angles C4'-P-C4' energy: -63.024 flat angles P-C4'-P energy: -51.165 tors. eta vs tors. theta energy: -95.165 Dist. restrs. and SS energy: 16.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -1099.308969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.308969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.591627 (E_RNA) where: Base-Base interactions energy: -813.362 where: short stacking energy: -326.296 Base-Backbone interact. energy: 5.027 local terms energy: -313.256233 where: bonds (distance) C4'-P energy: -56.560 bonds (distance) P-C4' energy: -50.664 flat angles C4'-P-C4' energy: -68.482 flat angles P-C4'-P energy: -43.817 tors. eta vs tors. theta energy: -93.732 Dist. restrs. and SS energy: 22.283 (S_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: 339 Temperature: 1.000000 Total energy: -1069.242549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.242549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.720776 (E_RNA) where: Base-Base interactions energy: -790.138 where: short stacking energy: -312.405 Base-Backbone interact. energy: 5.427 local terms energy: -299.009798 where: bonds (distance) C4'-P energy: -46.599 bonds (distance) P-C4' energy: -51.381 flat angles C4'-P-C4' energy: -61.295 flat angles P-C4'-P energy: -47.849 tors. eta vs tors. theta energy: -91.886 Dist. restrs. and SS energy: 14.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -1055.048600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.048600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.532051 (E_RNA) where: Base-Base interactions energy: -764.629 where: short stacking energy: -299.136 Base-Backbone interact. energy: -1.654 local terms energy: -302.249679 where: bonds (distance) C4'-P energy: -54.583 bonds (distance) P-C4' energy: -50.127 flat angles C4'-P-C4' energy: -63.280 flat angles P-C4'-P energy: -45.445 tors. eta vs tors. theta energy: -88.815 Dist. restrs. and SS energy: 13.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -1037.708529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.708529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.984512 (E_RNA) where: Base-Base interactions energy: -743.047 where: short stacking energy: -301.845 Base-Backbone interact. energy: -0.059 local terms energy: -311.878349 where: bonds (distance) C4'-P energy: -50.840 bonds (distance) P-C4' energy: -57.970 flat angles C4'-P-C4' energy: -63.512 flat angles P-C4'-P energy: -49.223 tors. eta vs tors. theta energy: -90.333 Dist. restrs. and SS energy: 17.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -1027.635579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.635579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.903381 (E_RNA) where: Base-Base interactions energy: -741.456 where: short stacking energy: -293.342 Base-Backbone interact. energy: -0.613 local terms energy: -303.834469 where: bonds (distance) C4'-P energy: -49.015 bonds (distance) P-C4' energy: -59.431 flat angles C4'-P-C4' energy: -63.178 flat angles P-C4'-P energy: -45.305 tors. eta vs tors. theta energy: -86.906 Dist. restrs. and SS energy: 18.268 (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: 5 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -972.178992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.178992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.521287 (E_RNA) where: Base-Base interactions energy: -735.546 where: short stacking energy: -285.962 Base-Backbone interact. energy: 5.164 local terms energy: -257.139205 where: bonds (distance) C4'-P energy: -37.501 bonds (distance) P-C4' energy: -42.394 flat angles C4'-P-C4' energy: -64.976 flat angles P-C4'-P energy: -31.910 tors. eta vs tors. theta energy: -80.358 Dist. restrs. and SS energy: 15.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -958.181390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.181390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.604567 (E_RNA) where: Base-Base interactions energy: -724.368 where: short stacking energy: -290.654 Base-Backbone interact. energy: 5.695 local terms energy: -254.932179 where: bonds (distance) C4'-P energy: -42.392 bonds (distance) P-C4' energy: -30.758 flat angles C4'-P-C4' energy: -62.376 flat angles P-C4'-P energy: -38.795 tors. eta vs tors. theta energy: -80.611 Dist. restrs. and SS energy: 15.423 (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: 4 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -976.302640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.302640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.391814 (E_RNA) where: Base-Base interactions energy: -727.747 where: short stacking energy: -302.646 Base-Backbone interact. energy: 7.633 local terms energy: -275.278018 where: bonds (distance) C4'-P energy: -44.229 bonds (distance) P-C4' energy: -43.859 flat angles C4'-P-C4' energy: -66.625 flat angles P-C4'-P energy: -31.113 tors. eta vs tors. theta energy: -89.453 Dist. restrs. and SS energy: 19.089 (S_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: 339 Temperature: 1.350000 Total energy: -884.865586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.865586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.453888 (E_RNA) where: Base-Base interactions energy: -665.356 where: short stacking energy: -262.698 Base-Backbone interact. energy: 0.952 local terms energy: -235.050123 where: bonds (distance) C4'-P energy: -42.094 bonds (distance) P-C4' energy: -46.064 flat angles C4'-P-C4' energy: -42.948 flat angles P-C4'-P energy: -36.661 tors. eta vs tors. theta energy: -67.283 Dist. restrs. and SS energy: 14.588 (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: 6 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -1120.892904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.892904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.121611 (E_RNA) where: Base-Base interactions energy: -813.710 where: short stacking energy: -330.308 Base-Backbone interact. energy: 5.641 local terms energy: -328.052169 where: bonds (distance) C4'-P energy: -54.010 bonds (distance) P-C4' energy: -60.963 flat angles C4'-P-C4' energy: -62.458 flat angles P-C4'-P energy: -53.649 tors. eta vs tors. theta energy: -96.972 Dist. restrs. and SS energy: 15.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -1094.997186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.997186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.535373 (E_RNA) where: Base-Base interactions energy: -791.248 where: short stacking energy: -331.964 Base-Backbone interact. energy: 3.163 local terms energy: -328.451008 where: bonds (distance) C4'-P energy: -61.372 bonds (distance) P-C4' energy: -56.776 flat angles C4'-P-C4' energy: -66.034 flat angles P-C4'-P energy: -49.964 tors. eta vs tors. theta energy: -94.305 Dist. restrs. and SS energy: 21.538 (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: 9 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -1074.096471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.096471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.649424 (E_RNA) where: Base-Base interactions energy: -783.536 where: short stacking energy: -315.931 Base-Backbone interact. energy: 1.001 local terms energy: -306.114592 where: bonds (distance) C4'-P energy: -54.110 bonds (distance) P-C4' energy: -50.936 flat angles C4'-P-C4' energy: -66.944 flat angles P-C4'-P energy: -48.392 tors. eta vs tors. theta energy: -85.732 Dist. restrs. and SS energy: 14.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -1092.514893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.514893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.858595 (E_RNA) where: Base-Base interactions energy: -798.243 where: short stacking energy: -328.244 Base-Backbone interact. energy: 10.123 local terms energy: -318.737665 where: bonds (distance) C4'-P energy: -55.539 bonds (distance) P-C4' energy: -55.503 flat angles C4'-P-C4' energy: -63.989 flat angles P-C4'-P energy: -44.172 tors. eta vs tors. theta energy: -99.535 Dist. restrs. and SS energy: 14.344 (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: 3 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -1035.073143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.073143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.938701 (E_RNA) where: Base-Base interactions energy: -765.750 where: short stacking energy: -309.444 Base-Backbone interact. energy: 4.304 local terms energy: -290.492691 where: bonds (distance) C4'-P energy: -45.629 bonds (distance) P-C4' energy: -49.826 flat angles C4'-P-C4' energy: -57.574 flat angles P-C4'-P energy: -44.044 tors. eta vs tors. theta energy: -93.420 Dist. restrs. and SS energy: 16.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -1033.015180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.015180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.075768 (E_RNA) where: Base-Base interactions energy: -747.091 where: short stacking energy: -304.834 Base-Backbone interact. energy: -0.613 local terms energy: -298.372114 where: bonds (distance) C4'-P energy: -46.845 bonds (distance) P-C4' energy: -60.515 flat angles C4'-P-C4' energy: -56.177 flat angles P-C4'-P energy: -43.882 tors. eta vs tors. theta energy: -90.952 Dist. restrs. and SS energy: 13.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -995.685673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.685673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.013674 (E_RNA) where: Base-Base interactions energy: -720.662 where: short stacking energy: -285.064 Base-Backbone interact. energy: 6.972 local terms energy: -298.323989 where: bonds (distance) C4'-P energy: -46.796 bonds (distance) P-C4' energy: -55.732 flat angles C4'-P-C4' energy: -62.336 flat angles P-C4'-P energy: -40.856 tors. eta vs tors. theta energy: -92.604 Dist. restrs. and SS energy: 16.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -947.734014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.734014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.792111 (E_RNA) where: Base-Base interactions energy: -695.480 where: short stacking energy: -271.422 Base-Backbone interact. energy: 5.184 local terms energy: -272.495275 where: bonds (distance) C4'-P energy: -52.545 bonds (distance) P-C4' energy: -45.250 flat angles C4'-P-C4' energy: -57.195 flat angles P-C4'-P energy: -41.775 tors. eta vs tors. theta energy: -75.731 Dist. restrs. and SS energy: 15.058 (S_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: 340 Temperature: 1.300000 Total energy: -985.511112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.511112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.219869 (E_RNA) where: Base-Base interactions energy: -729.479 where: short stacking energy: -284.574 Base-Backbone interact. energy: -0.766 local terms energy: -276.974969 where: bonds (distance) C4'-P energy: -46.304 bonds (distance) P-C4' energy: -45.564 flat angles C4'-P-C4' energy: -64.123 flat angles P-C4'-P energy: -36.161 tors. eta vs tors. theta energy: -84.823 Dist. restrs. and SS energy: 21.709 (S_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: 340 Temperature: 1.350000 Total energy: -904.105509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.105509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.383250 (E_RNA) where: Base-Base interactions energy: -660.424 where: short stacking energy: -258.373 Base-Backbone interact. energy: 0.013 local terms energy: -255.971931 where: bonds (distance) C4'-P energy: -41.256 bonds (distance) P-C4' energy: -56.625 flat angles C4'-P-C4' energy: -51.397 flat angles P-C4'-P energy: -31.063 tors. eta vs tors. theta energy: -75.630 Dist. restrs. and SS energy: 12.278 (S_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: 341 Temperature: 0.900000 Total energy: -1127.851025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.851025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.459666 (E_RNA) where: Base-Base interactions energy: -816.720 where: short stacking energy: -331.462 Base-Backbone interact. energy: 2.032 local terms energy: -329.772080 where: bonds (distance) C4'-P energy: -58.696 bonds (distance) P-C4' energy: -61.956 flat angles C4'-P-C4' energy: -67.155 flat angles P-C4'-P energy: -49.102 tors. eta vs tors. theta energy: -92.864 Dist. restrs. and SS energy: 16.609 (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: 2 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -1098.857652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.857652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.443515 (E_RNA) where: Base-Base interactions energy: -809.047 where: short stacking energy: -326.538 Base-Backbone interact. energy: 9.947 local terms energy: -319.343434 where: bonds (distance) C4'-P energy: -58.771 bonds (distance) P-C4' energy: -56.631 flat angles C4'-P-C4' energy: -63.320 flat angles P-C4'-P energy: -47.083 tors. eta vs tors. theta energy: -93.538 Dist. restrs. and SS energy: 19.586 (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: 9 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -1082.548078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.548078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.538898 (E_RNA) where: Base-Base interactions energy: -791.893 where: short stacking energy: -316.184 Base-Backbone interact. energy: -0.715 local terms energy: -304.930546 where: bonds (distance) C4'-P energy: -54.833 bonds (distance) P-C4' energy: -54.024 flat angles C4'-P-C4' energy: -65.878 flat angles P-C4'-P energy: -37.307 tors. eta vs tors. theta energy: -92.888 Dist. restrs. and SS energy: 14.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -1069.280707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.280707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.489231 (E_RNA) where: Base-Base interactions energy: -787.234 where: short stacking energy: -313.161 Base-Backbone interact. energy: 5.428 local terms energy: -302.683085 where: bonds (distance) C4'-P energy: -45.853 bonds (distance) P-C4' energy: -47.038 flat angles C4'-P-C4' energy: -66.367 flat angles P-C4'-P energy: -51.002 tors. eta vs tors. theta energy: -92.423 Dist. restrs. and SS energy: 15.209 (S_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: 341 Temperature: 1.100000 Total energy: -1043.065388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.065388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.720047 (E_RNA) where: Base-Base interactions energy: -762.374 where: short stacking energy: -301.148 Base-Backbone interact. energy: -0.238 local terms energy: -301.107525 where: bonds (distance) C4'-P energy: -54.650 bonds (distance) P-C4' energy: -49.514 flat angles C4'-P-C4' energy: -68.421 flat angles P-C4'-P energy: -36.603 tors. eta vs tors. theta energy: -91.920 Dist. restrs. and SS energy: 20.655 (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: 1 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -1034.527306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.527306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.791305 (E_RNA) where: Base-Base interactions energy: -766.984 where: short stacking energy: -305.725 Base-Backbone interact. energy: 5.443 local terms energy: -290.249756 where: bonds (distance) C4'-P energy: -48.600 bonds (distance) P-C4' energy: -55.199 flat angles C4'-P-C4' energy: -63.082 flat angles P-C4'-P energy: -32.949 tors. eta vs tors. theta energy: -90.419 Dist. restrs. and SS energy: 17.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -998.813051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.813051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.009822 (E_RNA) where: Base-Base interactions energy: -732.032 where: short stacking energy: -279.677 Base-Backbone interact. energy: -0.212 local terms energy: -283.765962 where: bonds (distance) C4'-P energy: -54.001 bonds (distance) P-C4' energy: -44.690 flat angles C4'-P-C4' energy: -56.720 flat angles P-C4'-P energy: -44.201 tors. eta vs tors. theta energy: -84.155 Dist. restrs. and SS energy: 17.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -952.597807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.597807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.717911 (E_RNA) where: Base-Base interactions energy: -724.916 where: short stacking energy: -277.896 Base-Backbone interact. energy: -0.541 local terms energy: -247.260770 where: bonds (distance) C4'-P energy: -39.237 bonds (distance) P-C4' energy: -49.171 flat angles C4'-P-C4' energy: -53.985 flat angles P-C4'-P energy: -27.848 tors. eta vs tors. theta energy: -77.020 Dist. restrs. and SS energy: 20.120 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -926.785381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.785381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.776383 (E_RNA) where: Base-Base interactions energy: -685.210 where: short stacking energy: -260.012 Base-Backbone interact. energy: 6.427 local terms energy: -263.993221 where: bonds (distance) C4'-P energy: -52.949 bonds (distance) P-C4' energy: -46.862 flat angles C4'-P-C4' energy: -54.738 flat angles P-C4'-P energy: -33.940 tors. eta vs tors. theta energy: -75.504 Dist. restrs. and SS energy: 15.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -875.669196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.669196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.973192 (E_RNA) where: Base-Base interactions energy: -669.627 where: short stacking energy: -270.675 Base-Backbone interact. energy: -0.979 local terms energy: -222.367593 where: bonds (distance) C4'-P energy: -32.681 bonds (distance) P-C4' energy: -41.403 flat angles C4'-P-C4' energy: -40.157 flat angles P-C4'-P energy: -32.141 tors. eta vs tors. theta energy: -75.985 Dist. restrs. and SS energy: 17.304 (S_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: 342 Temperature: 0.900000 Total energy: -1125.442976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.442976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.392506 (E_RNA) where: Base-Base interactions energy: -820.468 where: short stacking energy: -327.708 Base-Backbone interact. energy: 2.393 local terms energy: -326.317490 where: bonds (distance) C4'-P energy: -61.889 bonds (distance) P-C4' energy: -62.534 flat angles C4'-P-C4' energy: -66.002 flat angles P-C4'-P energy: -45.521 tors. eta vs tors. theta energy: -90.372 Dist. restrs. and SS energy: 18.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -1099.585932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.585932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.467873 (E_RNA) where: Base-Base interactions energy: -799.077 where: short stacking energy: -310.120 Base-Backbone interact. energy: 5.272 local terms energy: -326.663591 where: bonds (distance) C4'-P energy: -51.061 bonds (distance) P-C4' energy: -58.687 flat angles C4'-P-C4' energy: -66.250 flat angles P-C4'-P energy: -55.299 tors. eta vs tors. theta energy: -95.367 Dist. restrs. and SS energy: 20.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -1088.331266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.331266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.207410 (E_RNA) where: Base-Base interactions energy: -794.792 where: short stacking energy: -325.720 Base-Backbone interact. energy: -0.680 local terms energy: -305.735634 where: bonds (distance) C4'-P energy: -48.993 bonds (distance) P-C4' energy: -49.266 flat angles C4'-P-C4' energy: -69.390 flat angles P-C4'-P energy: -44.641 tors. eta vs tors. theta energy: -93.446 Dist. restrs. and SS energy: 12.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -1056.661711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.661711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.041764 (E_RNA) where: Base-Base interactions energy: -756.283 where: short stacking energy: -309.699 Base-Backbone interact. energy: -0.258 local terms energy: -315.501026 where: bonds (distance) C4'-P energy: -55.417 bonds (distance) P-C4' energy: -63.187 flat angles C4'-P-C4' energy: -62.606 flat angles P-C4'-P energy: -45.377 tors. eta vs tors. theta energy: -88.913 Dist. restrs. and SS energy: 15.380 (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: 1 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -1031.052902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.052902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.282992 (E_RNA) where: Base-Base interactions energy: -758.571 where: short stacking energy: -301.037 Base-Backbone interact. energy: 4.639 local terms energy: -291.351119 where: bonds (distance) C4'-P energy: -50.779 bonds (distance) P-C4' energy: -52.698 flat angles C4'-P-C4' energy: -64.548 flat angles P-C4'-P energy: -38.373 tors. eta vs tors. theta energy: -84.953 Dist. restrs. and SS energy: 14.230 (S_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: 342 Temperature: 1.150000 Total energy: -1025.545056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.545056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.496757 (E_RNA) where: Base-Base interactions energy: -756.632 where: short stacking energy: -312.346 Base-Backbone interact. energy: 5.057 local terms energy: -296.922104 where: bonds (distance) C4'-P energy: -50.498 bonds (distance) P-C4' energy: -57.448 flat angles C4'-P-C4' energy: -58.709 flat angles P-C4'-P energy: -43.079 tors. eta vs tors. theta energy: -87.189 Dist. restrs. and SS energy: 22.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -999.036299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.036299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.153520 (E_RNA) where: Base-Base interactions energy: -736.794 where: short stacking energy: -294.985 Base-Backbone interact. energy: 2.314 local terms energy: -277.673494 where: bonds (distance) C4'-P energy: -56.389 bonds (distance) P-C4' energy: -44.571 flat angles C4'-P-C4' energy: -52.791 flat angles P-C4'-P energy: -32.298 tors. eta vs tors. theta energy: -91.625 Dist. restrs. and SS energy: 13.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -961.052326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.052326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.465304 (E_RNA) where: Base-Base interactions energy: -728.372 where: short stacking energy: -276.941 Base-Backbone interact. energy: 8.991 local terms energy: -260.084461 where: bonds (distance) C4'-P energy: -39.220 bonds (distance) P-C4' energy: -50.581 flat angles C4'-P-C4' energy: -54.984 flat angles P-C4'-P energy: -34.112 tors. eta vs tors. theta energy: -81.187 Dist. restrs. and SS energy: 18.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -908.768116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.768116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.422495 (E_RNA) where: Base-Base interactions energy: -683.637 where: short stacking energy: -283.216 Base-Backbone interact. energy: 7.566 local terms energy: -243.351144 where: bonds (distance) C4'-P energy: -38.957 bonds (distance) P-C4' energy: -43.171 flat angles C4'-P-C4' energy: -50.244 flat angles P-C4'-P energy: -37.987 tors. eta vs tors. theta energy: -72.993 Dist. restrs. and SS energy: 10.654 (S_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: 342 Temperature: 1.350000 Total energy: -872.855555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.855555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.020699 (E_RNA) where: Base-Base interactions energy: -631.851 where: short stacking energy: -249.091 Base-Backbone interact. energy: -0.367 local terms energy: -255.802223 where: bonds (distance) C4'-P energy: -47.210 bonds (distance) P-C4' energy: -51.509 flat angles C4'-P-C4' energy: -53.926 flat angles P-C4'-P energy: -32.971 tors. eta vs tors. theta energy: -70.187 Dist. restrs. and SS energy: 15.165 (S_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: 343 Temperature: 0.900000 Total energy: -1111.980480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.980480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.527577 (E_RNA) where: Base-Base interactions energy: -803.222 where: short stacking energy: -324.021 Base-Backbone interact. energy: 5.976 local terms energy: -332.281663 where: bonds (distance) C4'-P energy: -61.307 bonds (distance) P-C4' energy: -64.658 flat angles C4'-P-C4' energy: -69.775 flat angles P-C4'-P energy: -49.790 tors. eta vs tors. theta energy: -86.751 Dist. restrs. and SS energy: 17.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -1097.286569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.286569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.222157 (E_RNA) where: Base-Base interactions energy: -821.498 where: short stacking energy: -323.794 Base-Backbone interact. energy: 2.627 local terms energy: -297.351256 where: bonds (distance) C4'-P energy: -49.345 bonds (distance) P-C4' energy: -53.287 flat angles C4'-P-C4' energy: -64.989 flat angles P-C4'-P energy: -40.657 tors. eta vs tors. theta energy: -89.075 Dist. restrs. and SS energy: 18.936 (S_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: 343 Temperature: 1.000000 Total energy: -1090.024311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.024311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.502087 (E_RNA) where: Base-Base interactions energy: -782.668 where: short stacking energy: -320.815 Base-Backbone interact. energy: -0.039 local terms energy: -322.795064 where: bonds (distance) C4'-P energy: -54.440 bonds (distance) P-C4' energy: -57.507 flat angles C4'-P-C4' energy: -72.032 flat angles P-C4'-P energy: -48.307 tors. eta vs tors. theta energy: -90.509 Dist. restrs. and SS energy: 15.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -1054.846277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.846277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.900241 (E_RNA) where: Base-Base interactions energy: -765.103 where: short stacking energy: -310.963 Base-Backbone interact. energy: 4.430 local terms energy: -313.227415 where: bonds (distance) C4'-P energy: -52.582 bonds (distance) P-C4' energy: -50.731 flat angles C4'-P-C4' energy: -67.193 flat angles P-C4'-P energy: -48.456 tors. eta vs tors. theta energy: -94.265 Dist. restrs. and SS energy: 19.054 (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: 1 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -1018.707359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.707359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.563951 (E_RNA) where: Base-Base interactions energy: -756.728 where: short stacking energy: -296.605 Base-Backbone interact. energy: 4.859 local terms energy: -282.694905 where: bonds (distance) C4'-P energy: -40.649 bonds (distance) P-C4' energy: -52.020 flat angles C4'-P-C4' energy: -61.749 flat angles P-C4'-P energy: -45.354 tors. eta vs tors. theta energy: -82.923 Dist. restrs. and SS energy: 15.857 (S_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: 343 Temperature: 1.150000 Total energy: -1020.134759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.134759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.977959 (E_RNA) where: Base-Base interactions energy: -756.072 where: short stacking energy: -295.724 Base-Backbone interact. energy: 4.806 local terms energy: -287.712540 where: bonds (distance) C4'-P energy: -40.581 bonds (distance) P-C4' energy: -57.737 flat angles C4'-P-C4' energy: -60.196 flat angles P-C4'-P energy: -39.637 tors. eta vs tors. theta energy: -89.561 Dist. restrs. and SS energy: 18.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -1003.127886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.127886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.389952 (E_RNA) where: Base-Base interactions energy: -722.297 where: short stacking energy: -287.269 Base-Backbone interact. energy: -1.801 local terms energy: -293.291993 where: bonds (distance) C4'-P energy: -56.949 bonds (distance) P-C4' energy: -56.106 flat angles C4'-P-C4' energy: -58.172 flat angles P-C4'-P energy: -34.549 tors. eta vs tors. theta energy: -87.516 Dist. restrs. and SS energy: 14.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -922.008058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.008058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.482987 (E_RNA) where: Base-Base interactions energy: -687.338 where: short stacking energy: -267.877 Base-Backbone interact. energy: -0.576 local terms energy: -249.569901 where: bonds (distance) C4'-P energy: -32.452 bonds (distance) P-C4' energy: -52.695 flat angles C4'-P-C4' energy: -61.710 flat angles P-C4'-P energy: -27.145 tors. eta vs tors. theta energy: -75.567 Dist. restrs. and SS energy: 15.475 (S_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: 343 Temperature: 1.300000 Total energy: -962.853792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.853792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.916612 (E_RNA) where: Base-Base interactions energy: -727.841 where: short stacking energy: -270.361 Base-Backbone interact. energy: 3.795 local terms energy: -260.870982 where: bonds (distance) C4'-P energy: -38.315 bonds (distance) P-C4' energy: -47.948 flat angles C4'-P-C4' energy: -61.451 flat angles P-C4'-P energy: -35.395 tors. eta vs tors. theta energy: -77.762 Dist. restrs. and SS energy: 22.063 (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: 10 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -880.896120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.896120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.098946 (E_RNA) where: Base-Base interactions energy: -634.299 where: short stacking energy: -246.925 Base-Backbone interact. energy: -1.481 local terms energy: -260.318744 where: bonds (distance) C4'-P energy: -44.549 bonds (distance) P-C4' energy: -47.014 flat angles C4'-P-C4' energy: -56.931 flat angles P-C4'-P energy: -29.289 tors. eta vs tors. theta energy: -82.536 Dist. restrs. and SS energy: 15.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -1133.762739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.762739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1153.060875 (E_RNA) where: Base-Base interactions energy: -829.577 where: short stacking energy: -332.603 Base-Backbone interact. energy: 0.299 local terms energy: -323.783121 where: bonds (distance) C4'-P energy: -58.635 bonds (distance) P-C4' energy: -52.249 flat angles C4'-P-C4' energy: -70.521 flat angles P-C4'-P energy: -50.131 tors. eta vs tors. theta energy: -92.248 Dist. restrs. and SS energy: 19.298 (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: 6 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -1092.620940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.620940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.709193 (E_RNA) where: Base-Base interactions energy: -796.312 where: short stacking energy: -328.537 Base-Backbone interact. energy: -0.812 local terms energy: -312.585008 where: bonds (distance) C4'-P energy: -60.531 bonds (distance) P-C4' energy: -49.632 flat angles C4'-P-C4' energy: -63.875 flat angles P-C4'-P energy: -43.252 tors. eta vs tors. theta energy: -95.295 Dist. restrs. and SS energy: 17.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -1097.580555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.580555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.491667 (E_RNA) where: Base-Base interactions energy: -798.674 where: short stacking energy: -324.392 Base-Backbone interact. energy: 6.257 local terms energy: -321.074284 where: bonds (distance) C4'-P energy: -59.412 bonds (distance) P-C4' energy: -56.154 flat angles C4'-P-C4' energy: -63.670 flat angles P-C4'-P energy: -46.425 tors. eta vs tors. theta energy: -95.412 Dist. restrs. and SS energy: 15.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -1068.248884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.248884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.312798 (E_RNA) where: Base-Base interactions energy: -778.907 where: short stacking energy: -309.833 Base-Backbone interact. energy: -1.664 local terms energy: -302.740908 where: bonds (distance) C4'-P energy: -46.878 bonds (distance) P-C4' energy: -58.245 flat angles C4'-P-C4' energy: -64.691 flat angles P-C4'-P energy: -43.803 tors. eta vs tors. theta energy: -89.124 Dist. restrs. and SS energy: 15.064 (S_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: 344 Temperature: 1.100000 Total energy: -1049.650411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.650411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.337045 (E_RNA) where: Base-Base interactions energy: -770.342 where: short stacking energy: -304.804 Base-Backbone interact. energy: 6.166 local terms energy: -300.161326 where: bonds (distance) C4'-P energy: -50.122 bonds (distance) P-C4' energy: -57.861 flat angles C4'-P-C4' energy: -58.921 flat angles P-C4'-P energy: -43.039 tors. eta vs tors. theta energy: -90.217 Dist. restrs. and SS energy: 14.687 (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: 3 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -1046.377742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.377742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.922432 (E_RNA) where: Base-Base interactions energy: -769.024 where: short stacking energy: -311.596 Base-Backbone interact. energy: 4.741 local terms energy: -303.639587 where: bonds (distance) C4'-P energy: -59.040 bonds (distance) P-C4' energy: -52.480 flat angles C4'-P-C4' energy: -62.159 flat angles P-C4'-P energy: -40.454 tors. eta vs tors. theta energy: -89.507 Dist. restrs. and SS energy: 21.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -1017.729405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.729405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.785044 (E_RNA) where: Base-Base interactions energy: -742.516 where: short stacking energy: -304.534 Base-Backbone interact. energy: 3.295 local terms energy: -291.563865 where: bonds (distance) C4'-P energy: -45.345 bonds (distance) P-C4' energy: -49.823 flat angles C4'-P-C4' energy: -64.165 flat angles P-C4'-P energy: -39.620 tors. eta vs tors. theta energy: -92.611 Dist. restrs. and SS energy: 13.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -934.621586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.621586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.838457 (E_RNA) where: Base-Base interactions energy: -698.339 where: short stacking energy: -278.869 Base-Backbone interact. energy: -0.144 local terms energy: -251.354639 where: bonds (distance) C4'-P energy: -46.859 bonds (distance) P-C4' energy: -46.667 flat angles C4'-P-C4' energy: -47.749 flat angles P-C4'-P energy: -31.287 tors. eta vs tors. theta energy: -78.792 Dist. restrs. and SS energy: 15.217 (S_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: 344 Temperature: 1.300000 Total energy: -900.870362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.870362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.270109 (E_RNA) where: Base-Base interactions energy: -687.374 where: short stacking energy: -250.042 Base-Backbone interact. energy: 2.342 local terms energy: -235.237803 where: bonds (distance) C4'-P energy: -54.262 bonds (distance) P-C4' energy: -33.976 flat angles C4'-P-C4' energy: -48.267 flat angles P-C4'-P energy: -27.914 tors. eta vs tors. theta energy: -70.819 Dist. restrs. and SS energy: 19.400 (S_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: 344 Temperature: 1.350000 Total energy: -880.708786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.708786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.957713 (E_RNA) where: Base-Base interactions energy: -676.162 where: short stacking energy: -264.197 Base-Backbone interact. energy: 0.910 local terms energy: -219.705310 where: bonds (distance) C4'-P energy: -45.993 bonds (distance) P-C4' energy: -26.348 flat angles C4'-P-C4' energy: -46.510 flat angles P-C4'-P energy: -27.476 tors. eta vs tors. theta energy: -73.378 Dist. restrs. and SS energy: 14.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -1120.572368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.572368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.476194 (E_RNA) where: Base-Base interactions energy: -815.571 where: short stacking energy: -325.907 Base-Backbone interact. energy: 2.272 local terms energy: -329.176505 where: bonds (distance) C4'-P energy: -54.272 bonds (distance) P-C4' energy: -61.209 flat angles C4'-P-C4' energy: -64.563 flat angles P-C4'-P energy: -49.600 tors. eta vs tors. theta energy: -99.532 Dist. restrs. and SS energy: 21.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -1099.257170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.257170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.727949 (E_RNA) where: Base-Base interactions energy: -793.644 where: short stacking energy: -326.616 Base-Backbone interact. energy: 0.098 local terms energy: -321.181411 where: bonds (distance) C4'-P energy: -55.615 bonds (distance) P-C4' energy: -48.751 flat angles C4'-P-C4' energy: -70.567 flat angles P-C4'-P energy: -52.670 tors. eta vs tors. theta energy: -93.578 Dist. restrs. and SS energy: 15.471 (S_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: 345 Temperature: 1.000000 Total energy: -1083.495341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.495341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.716478 (E_RNA) where: Base-Base interactions energy: -785.940 where: short stacking energy: -321.967 Base-Backbone interact. energy: -0.140 local terms energy: -312.637304 where: bonds (distance) C4'-P energy: -57.181 bonds (distance) P-C4' energy: -57.964 flat angles C4'-P-C4' energy: -69.675 flat angles P-C4'-P energy: -40.419 tors. eta vs tors. theta energy: -87.398 Dist. restrs. and SS energy: 15.221 (S_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: 345 Temperature: 1.050000 Total energy: -1057.905523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.905523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.233648 (E_RNA) where: Base-Base interactions energy: -780.149 where: short stacking energy: -301.500 Base-Backbone interact. energy: 5.156 local terms energy: -300.240374 where: bonds (distance) C4'-P energy: -53.273 bonds (distance) P-C4' energy: -53.292 flat angles C4'-P-C4' energy: -65.425 flat angles P-C4'-P energy: -41.392 tors. eta vs tors. theta energy: -86.858 Dist. restrs. and SS energy: 17.328 (S_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: 345 Temperature: 1.100000 Total energy: -1056.766039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.766039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.114523 (E_RNA) where: Base-Base interactions energy: -773.676 where: short stacking energy: -320.029 Base-Backbone interact. energy: -0.046 local terms energy: -300.392540 where: bonds (distance) C4'-P energy: -53.483 bonds (distance) P-C4' energy: -49.508 flat angles C4'-P-C4' energy: -63.176 flat angles P-C4'-P energy: -40.284 tors. eta vs tors. theta energy: -93.941 Dist. restrs. and SS energy: 17.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -1004.566213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.566213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.040506 (E_RNA) where: Base-Base interactions energy: -748.473 where: short stacking energy: -290.464 Base-Backbone interact. energy: 7.336 local terms energy: -281.903204 where: bonds (distance) C4'-P energy: -46.886 bonds (distance) P-C4' energy: -55.317 flat angles C4'-P-C4' energy: -59.439 flat angles P-C4'-P energy: -35.086 tors. eta vs tors. theta energy: -85.175 Dist. restrs. and SS energy: 18.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -994.307838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.307838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.930081 (E_RNA) where: Base-Base interactions energy: -725.940 where: short stacking energy: -289.666 Base-Backbone interact. energy: -1.292 local terms energy: -281.698358 where: bonds (distance) C4'-P energy: -48.356 bonds (distance) P-C4' energy: -42.936 flat angles C4'-P-C4' energy: -59.550 flat angles P-C4'-P energy: -40.469 tors. eta vs tors. theta energy: -90.388 Dist. restrs. and SS energy: 14.622 (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: 5 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -957.237806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.237806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.912431 (E_RNA) where: Base-Base interactions energy: -716.427 where: short stacking energy: -267.154 Base-Backbone interact. energy: 5.369 local terms energy: -262.853675 where: bonds (distance) C4'-P energy: -42.769 bonds (distance) P-C4' energy: -54.637 flat angles C4'-P-C4' energy: -59.492 flat angles P-C4'-P energy: -35.532 tors. eta vs tors. theta energy: -70.423 Dist. restrs. and SS energy: 16.675 (S_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: 345 Temperature: 1.300000 Total energy: -905.587547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.587547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.261440 (E_RNA) where: Base-Base interactions energy: -669.984 where: short stacking energy: -285.713 Base-Backbone interact. energy: -1.842 local terms energy: -248.435364 where: bonds (distance) C4'-P energy: -50.482 bonds (distance) P-C4' energy: -41.146 flat angles C4'-P-C4' energy: -54.367 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -82.273 Dist. restrs. and SS energy: 14.674 (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: 10 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -870.136279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.136279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.687371 (E_RNA) where: Base-Base interactions energy: -625.490 where: short stacking energy: -239.209 Base-Backbone interact. energy: -0.695 local terms energy: -259.501832 where: bonds (distance) C4'-P energy: -46.304 bonds (distance) P-C4' energy: -58.516 flat angles C4'-P-C4' energy: -53.968 flat angles P-C4'-P energy: -41.621 tors. eta vs tors. theta energy: -59.093 Dist. restrs. and SS energy: 15.551 (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: 6 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -1113.650893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.650893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.542375 (E_RNA) where: Base-Base interactions energy: -817.762 where: short stacking energy: -329.582 Base-Backbone interact. energy: 5.510 local terms energy: -316.289689 where: bonds (distance) C4'-P energy: -51.380 bonds (distance) P-C4' energy: -56.095 flat angles C4'-P-C4' energy: -67.489 flat angles P-C4'-P energy: -49.832 tors. eta vs tors. theta energy: -91.494 Dist. restrs. and SS energy: 14.891 (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: 2 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -1114.501030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.501030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.201856 (E_RNA) where: Base-Base interactions energy: -824.462 where: short stacking energy: -334.387 Base-Backbone interact. energy: 5.685 local terms energy: -316.425506 where: bonds (distance) C4'-P energy: -54.227 bonds (distance) P-C4' energy: -56.961 flat angles C4'-P-C4' energy: -66.699 flat angles P-C4'-P energy: -43.589 tors. eta vs tors. theta energy: -94.950 Dist. restrs. and SS energy: 20.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -1087.035748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.035748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.005873 (E_RNA) where: Base-Base interactions energy: -797.090 where: short stacking energy: -319.100 Base-Backbone interact. energy: 5.703 local terms energy: -312.619359 where: bonds (distance) C4'-P energy: -60.296 bonds (distance) P-C4' energy: -49.240 flat angles C4'-P-C4' energy: -65.499 flat angles P-C4'-P energy: -47.717 tors. eta vs tors. theta energy: -89.868 Dist. restrs. and SS energy: 16.970 (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: 346 Temperature: 1.050000 Total energy: -1061.186727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.186727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.074377 (E_RNA) where: Base-Base interactions energy: -786.584 where: short stacking energy: -306.636 Base-Backbone interact. energy: 5.370 local terms energy: -297.860766 where: bonds (distance) C4'-P energy: -45.647 bonds (distance) P-C4' energy: -54.096 flat angles C4'-P-C4' energy: -60.381 flat angles P-C4'-P energy: -45.610 tors. eta vs tors. theta energy: -92.127 Dist. restrs. and SS energy: 17.888 (S_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: 346 Temperature: 1.100000 Total energy: -1032.427745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.427745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.523252 (E_RNA) where: Base-Base interactions energy: -751.876 where: short stacking energy: -296.703 Base-Backbone interact. energy: -0.822 local terms energy: -294.825265 where: bonds (distance) C4'-P energy: -50.197 bonds (distance) P-C4' energy: -50.962 flat angles C4'-P-C4' energy: -60.478 flat angles P-C4'-P energy: -48.042 tors. eta vs tors. theta energy: -85.146 Dist. restrs. and SS energy: 15.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -1026.500644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.500644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.995460 (E_RNA) where: Base-Base interactions energy: -765.693 where: short stacking energy: -298.519 Base-Backbone interact. energy: 4.487 local terms energy: -285.789647 where: bonds (distance) C4'-P energy: -51.532 bonds (distance) P-C4' energy: -49.870 flat angles C4'-P-C4' energy: -60.009 flat angles P-C4'-P energy: -39.362 tors. eta vs tors. theta energy: -85.017 Dist. restrs. and SS energy: 20.495 (S_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: 346 Temperature: 1.200000 Total energy: -982.135175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.135175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.200113 (E_RNA) where: Base-Base interactions energy: -704.367 where: short stacking energy: -271.848 Base-Backbone interact. energy: 0.510 local terms energy: -289.342636 where: bonds (distance) C4'-P energy: -53.242 bonds (distance) P-C4' energy: -53.410 flat angles C4'-P-C4' energy: -62.771 flat angles P-C4'-P energy: -40.863 tors. eta vs tors. theta energy: -79.057 Dist. restrs. and SS energy: 11.065 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -969.000056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.000056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.020244 (E_RNA) where: Base-Base interactions energy: -720.039 where: short stacking energy: -278.159 Base-Backbone interact. energy: 3.587 local terms energy: -268.567659 where: bonds (distance) C4'-P energy: -50.925 bonds (distance) P-C4' energy: -36.798 flat angles C4'-P-C4' energy: -48.133 flat angles P-C4'-P energy: -45.606 tors. eta vs tors. theta energy: -87.106 Dist. restrs. and SS energy: 16.020 (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: 4 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -921.568019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.568019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.208980 (E_RNA) where: Base-Base interactions energy: -688.100 where: short stacking energy: -273.483 Base-Backbone interact. energy: 0.935 local terms energy: -245.043089 where: bonds (distance) C4'-P energy: -41.740 bonds (distance) P-C4' energy: -31.180 flat angles C4'-P-C4' energy: -51.344 flat angles P-C4'-P energy: -37.097 tors. eta vs tors. theta energy: -83.682 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: 10, replica: 10 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -810.856738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.856738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.040938 (E_RNA) where: Base-Base interactions energy: -579.773 where: short stacking energy: -234.487 Base-Backbone interact. energy: -0.862 local terms energy: -241.405566 where: bonds (distance) C4'-P energy: -47.626 bonds (distance) P-C4' energy: -43.452 flat angles C4'-P-C4' energy: -49.868 flat angles P-C4'-P energy: -25.263 tors. eta vs tors. theta energy: -75.197 Dist. restrs. and SS energy: 11.184 (S_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: 347 Temperature: 0.900000 Total energy: -1115.507184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.507184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.808011 (E_RNA) where: Base-Base interactions energy: -818.938 where: short stacking energy: -328.903 Base-Backbone interact. energy: 5.279 local terms energy: -318.148781 where: bonds (distance) C4'-P energy: -64.957 bonds (distance) P-C4' energy: -63.073 flat angles C4'-P-C4' energy: -62.915 flat angles P-C4'-P energy: -39.968 tors. eta vs tors. theta energy: -87.235 Dist. restrs. and SS energy: 16.301 (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: 347 Temperature: 0.950000 Total energy: -1103.459929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.459929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.849317 (E_RNA) where: Base-Base interactions energy: -806.613 where: short stacking energy: -322.861 Base-Backbone interact. energy: 2.119 local terms energy: -317.355480 where: bonds (distance) C4'-P energy: -62.583 bonds (distance) P-C4' energy: -45.351 flat angles C4'-P-C4' energy: -66.493 flat angles P-C4'-P energy: -48.450 tors. eta vs tors. theta energy: -94.478 Dist. restrs. and SS energy: 18.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -1088.382303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.382303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.810281 (E_RNA) where: Base-Base interactions energy: -796.225 where: short stacking energy: -321.982 Base-Backbone interact. energy: 4.322 local terms energy: -312.907627 where: bonds (distance) C4'-P energy: -58.111 bonds (distance) P-C4' energy: -62.686 flat angles C4'-P-C4' energy: -64.357 flat angles P-C4'-P energy: -35.572 tors. eta vs tors. theta energy: -92.183 Dist. restrs. and SS energy: 16.428 (S_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: 347 Temperature: 1.050000 Total energy: -1046.581081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.581081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.341070 (E_RNA) where: Base-Base interactions energy: -757.294 where: short stacking energy: -306.861 Base-Backbone interact. energy: -0.153 local terms energy: -305.894203 where: bonds (distance) C4'-P energy: -55.433 bonds (distance) P-C4' energy: -53.175 flat angles C4'-P-C4' energy: -66.095 flat angles P-C4'-P energy: -46.539 tors. eta vs tors. theta energy: -84.654 Dist. restrs. and SS energy: 16.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -1052.786243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.786243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.793049 (E_RNA) where: Base-Base interactions energy: -779.798 where: short stacking energy: -322.657 Base-Backbone interact. energy: 5.507 local terms energy: -296.501074 where: bonds (distance) C4'-P energy: -49.585 bonds (distance) P-C4' energy: -46.374 flat angles C4'-P-C4' energy: -61.411 flat angles P-C4'-P energy: -45.621 tors. eta vs tors. theta energy: -93.510 Dist. restrs. and SS energy: 18.007 (S_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: 347 Temperature: 1.150000 Total energy: -1018.013250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.013250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.153848 (E_RNA) where: Base-Base interactions energy: -740.284 where: short stacking energy: -289.416 Base-Backbone interact. energy: 6.031 local terms energy: -303.901188 where: bonds (distance) C4'-P energy: -47.948 bonds (distance) P-C4' energy: -54.120 flat angles C4'-P-C4' energy: -64.972 flat angles P-C4'-P energy: -46.442 tors. eta vs tors. theta energy: -90.420 Dist. restrs. and SS energy: 20.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -984.476582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.476582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.845029 (E_RNA) where: Base-Base interactions energy: -727.395 where: short stacking energy: -269.613 Base-Backbone interact. energy: -0.838 local terms energy: -270.611905 where: bonds (distance) C4'-P energy: -55.374 bonds (distance) P-C4' energy: -45.596 flat angles C4'-P-C4' energy: -50.113 flat angles P-C4'-P energy: -32.523 tors. eta vs tors. theta energy: -87.006 Dist. restrs. and SS energy: 14.368 (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: 8 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -919.029572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.029572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.777375 (E_RNA) where: Base-Base interactions energy: -669.805 where: short stacking energy: -267.989 Base-Backbone interact. energy: -1.690 local terms energy: -264.282654 where: bonds (distance) C4'-P energy: -45.117 bonds (distance) P-C4' energy: -54.357 flat angles C4'-P-C4' energy: -58.378 flat angles P-C4'-P energy: -37.094 tors. eta vs tors. theta energy: -69.336 Dist. restrs. and SS energy: 16.748 (S_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: 347 Temperature: 1.300000 Total energy: -894.762695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.762695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.756850 (E_RNA) where: Base-Base interactions energy: -674.648 where: short stacking energy: -267.948 Base-Backbone interact. energy: -0.700 local terms energy: -233.408875 where: bonds (distance) C4'-P energy: -29.548 bonds (distance) P-C4' energy: -49.282 flat angles C4'-P-C4' energy: -54.569 flat angles P-C4'-P energy: -28.620 tors. eta vs tors. theta energy: -71.390 Dist. restrs. and SS energy: 13.994 (S_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: 347 Temperature: 1.350000 Total energy: -853.248108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.248108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.064687 (E_RNA) where: Base-Base interactions energy: -626.706 where: short stacking energy: -233.693 Base-Backbone interact. energy: 3.500 local terms energy: -245.858694 where: bonds (distance) C4'-P energy: -43.292 bonds (distance) P-C4' energy: -53.912 flat angles C4'-P-C4' energy: -41.787 flat angles P-C4'-P energy: -36.812 tors. eta vs tors. theta energy: -70.057 Dist. restrs. and SS energy: 15.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -1128.804061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.804061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.989812 (E_RNA) where: Base-Base interactions energy: -819.220 where: short stacking energy: -324.784 Base-Backbone interact. energy: -1.061 local terms energy: -326.709117 where: bonds (distance) C4'-P energy: -58.749 bonds (distance) P-C4' energy: -59.561 flat angles C4'-P-C4' energy: -64.986 flat angles P-C4'-P energy: -51.397 tors. eta vs tors. theta energy: -92.015 Dist. restrs. and SS energy: 18.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -1095.346545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.346545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.678539 (E_RNA) where: Base-Base interactions energy: -801.927 where: short stacking energy: -314.601 Base-Backbone interact. energy: -1.857 local terms energy: -307.894384 where: bonds (distance) C4'-P energy: -51.729 bonds (distance) P-C4' energy: -62.903 flat angles C4'-P-C4' energy: -61.588 flat angles P-C4'-P energy: -42.931 tors. eta vs tors. theta energy: -88.743 Dist. restrs. and SS energy: 16.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -1080.406986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.406986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.560796 (E_RNA) where: Base-Base interactions energy: -780.190 where: short stacking energy: -313.385 Base-Backbone interact. energy: 0.113 local terms energy: -316.484098 where: bonds (distance) C4'-P energy: -58.895 bonds (distance) P-C4' energy: -67.865 flat angles C4'-P-C4' energy: -54.481 flat angles P-C4'-P energy: -44.971 tors. eta vs tors. theta energy: -90.273 Dist. restrs. and SS energy: 16.154 (S_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: 348 Temperature: 1.050000 Total energy: -1039.938226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.938226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.460146 (E_RNA) where: Base-Base interactions energy: -763.733 where: short stacking energy: -292.213 Base-Backbone interact. energy: -0.571 local terms energy: -291.156199 where: bonds (distance) C4'-P energy: -62.805 bonds (distance) P-C4' energy: -48.650 flat angles C4'-P-C4' energy: -66.950 flat angles P-C4'-P energy: -29.695 tors. eta vs tors. theta energy: -83.056 Dist. restrs. and SS energy: 15.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -1063.504222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.504222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.811100 (E_RNA) where: Base-Base interactions energy: -783.135 where: short stacking energy: -310.217 Base-Backbone interact. energy: 6.700 local terms energy: -305.375553 where: bonds (distance) C4'-P energy: -52.302 bonds (distance) P-C4' energy: -54.454 flat angles C4'-P-C4' energy: -65.032 flat angles P-C4'-P energy: -41.305 tors. eta vs tors. theta energy: -92.283 Dist. restrs. and SS energy: 18.307 (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: 3 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -987.874342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.874342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.824954 (E_RNA) where: Base-Base interactions energy: -718.044 where: short stacking energy: -285.234 Base-Backbone interact. energy: 8.214 local terms energy: -298.994851 where: bonds (distance) C4'-P energy: -46.111 bonds (distance) P-C4' energy: -58.373 flat angles C4'-P-C4' energy: -63.229 flat angles P-C4'-P energy: -51.637 tors. eta vs tors. theta energy: -79.645 Dist. restrs. and SS energy: 20.951 (S_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: -992.974008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.974008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.959851 (E_RNA) where: Base-Base interactions energy: -736.367 where: short stacking energy: -279.093 Base-Backbone interact. energy: 6.460 local terms energy: -277.052760 where: bonds (distance) C4'-P energy: -42.351 bonds (distance) P-C4' energy: -57.125 flat angles C4'-P-C4' energy: -58.385 flat angles P-C4'-P energy: -38.029 tors. eta vs tors. theta energy: -81.164 Dist. restrs. and SS energy: 13.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -908.814461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.814461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.491010 (E_RNA) where: Base-Base interactions energy: -668.239 where: short stacking energy: -251.226 Base-Backbone interact. energy: 0.327 local terms energy: -256.578620 where: bonds (distance) C4'-P energy: -51.730 bonds (distance) P-C4' energy: -43.399 flat angles C4'-P-C4' energy: -48.599 flat angles P-C4'-P energy: -40.058 tors. eta vs tors. theta energy: -72.793 Dist. restrs. and SS energy: 15.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -882.524984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.524984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.287872 (E_RNA) where: Base-Base interactions energy: -656.398 where: short stacking energy: -264.124 Base-Backbone interact. energy: -2.372 local terms energy: -235.517702 where: bonds (distance) C4'-P energy: -41.556 bonds (distance) P-C4' energy: -45.473 flat angles C4'-P-C4' energy: -50.543 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -77.054 Dist. restrs. and SS energy: 11.763 (S_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: 348 Temperature: 1.350000 Total energy: -862.355242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.355242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.523913 (E_RNA) where: Base-Base interactions energy: -638.336 where: short stacking energy: -251.756 Base-Backbone interact. energy: -0.864 local terms energy: -235.324123 where: bonds (distance) C4'-P energy: -39.819 bonds (distance) P-C4' energy: -45.552 flat angles C4'-P-C4' energy: -46.220 flat angles P-C4'-P energy: -30.693 tors. eta vs tors. theta energy: -73.041 Dist. restrs. and SS energy: 12.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -1141.699756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.699756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.881988 (E_RNA) where: Base-Base interactions energy: -844.577 where: short stacking energy: -342.459 Base-Backbone interact. energy: 0.506 local terms energy: -317.810778 where: bonds (distance) C4'-P energy: -59.874 bonds (distance) P-C4' energy: -54.509 flat angles C4'-P-C4' energy: -68.726 flat angles P-C4'-P energy: -40.606 tors. eta vs tors. theta energy: -94.096 Dist. restrs. and SS energy: 20.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -1114.701974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.701974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.349986 (E_RNA) where: Base-Base interactions energy: -825.564 where: short stacking energy: -330.575 Base-Backbone interact. energy: 1.516 local terms energy: -308.301931 where: bonds (distance) C4'-P energy: -57.534 bonds (distance) P-C4' energy: -52.888 flat angles C4'-P-C4' energy: -62.819 flat angles P-C4'-P energy: -39.237 tors. eta vs tors. theta energy: -95.824 Dist. restrs. and SS energy: 17.648 (S_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: 349 Temperature: 1.000000 Total energy: -1078.720317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.720317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.436486 (E_RNA) where: Base-Base interactions energy: -777.728 where: short stacking energy: -319.847 Base-Backbone interact. energy: 0.795 local terms energy: -317.504271 where: bonds (distance) C4'-P energy: -51.787 bonds (distance) P-C4' energy: -57.699 flat angles C4'-P-C4' energy: -68.844 flat angles P-C4'-P energy: -42.828 tors. eta vs tors. theta energy: -96.346 Dist. restrs. and SS energy: 15.716 (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: 9 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -1076.197640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.197640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.582555 (E_RNA) where: Base-Base interactions energy: -800.040 where: short stacking energy: -312.778 Base-Backbone interact. energy: -0.759 local terms energy: -291.783073 where: bonds (distance) C4'-P energy: -46.970 bonds (distance) P-C4' energy: -53.199 flat angles C4'-P-C4' energy: -62.634 flat angles P-C4'-P energy: -44.181 tors. eta vs tors. theta energy: -84.798 Dist. restrs. and SS energy: 16.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -1037.488658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.488658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.836954 (E_RNA) where: Base-Base interactions energy: -764.633 where: short stacking energy: -307.839 Base-Backbone interact. energy: 6.361 local terms energy: -295.564848 where: bonds (distance) C4'-P energy: -45.315 bonds (distance) P-C4' energy: -51.019 flat angles C4'-P-C4' energy: -63.485 flat angles P-C4'-P energy: -46.502 tors. eta vs tors. theta energy: -89.243 Dist. restrs. and SS energy: 16.348 (S_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: 349 Temperature: 1.150000 Total energy: -1027.111388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.111388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.128557 (E_RNA) where: Base-Base interactions energy: -749.914 where: short stacking energy: -287.822 Base-Backbone interact. energy: 2.295 local terms energy: -294.509381 where: bonds (distance) C4'-P energy: -53.699 bonds (distance) P-C4' energy: -48.405 flat angles C4'-P-C4' energy: -64.748 flat angles P-C4'-P energy: -38.141 tors. eta vs tors. theta energy: -89.517 Dist. restrs. and SS energy: 15.017 (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: 3 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -995.523148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.523148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.892844 (E_RNA) where: Base-Base interactions energy: -732.589 where: short stacking energy: -288.072 Base-Backbone interact. energy: 1.286 local terms energy: -282.589591 where: bonds (distance) C4'-P energy: -53.278 bonds (distance) P-C4' energy: -48.950 flat angles C4'-P-C4' energy: -58.006 flat angles P-C4'-P energy: -40.106 tors. eta vs tors. theta energy: -82.250 Dist. restrs. and SS energy: 18.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -931.693791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.693791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.762491 (E_RNA) where: Base-Base interactions energy: -693.839 where: short stacking energy: -275.441 Base-Backbone interact. energy: 2.293 local terms energy: -254.216097 where: bonds (distance) C4'-P energy: -51.411 bonds (distance) P-C4' energy: -32.782 flat angles C4'-P-C4' energy: -56.794 flat angles P-C4'-P energy: -37.883 tors. eta vs tors. theta energy: -75.346 Dist. restrs. and SS energy: 14.069 (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: 8 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -880.544892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.544892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.344705 (E_RNA) where: Base-Base interactions energy: -662.669 where: short stacking energy: -262.764 Base-Backbone interact. energy: 0.161 local terms energy: -230.836327 where: bonds (distance) C4'-P energy: -48.249 bonds (distance) P-C4' energy: -41.502 flat angles C4'-P-C4' energy: -37.773 flat angles P-C4'-P energy: -35.734 tors. eta vs tors. theta energy: -67.577 Dist. restrs. and SS energy: 12.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -894.115773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.115773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.008821 (E_RNA) where: Base-Base interactions energy: -662.223 where: short stacking energy: -249.663 Base-Backbone interact. energy: -0.396 local terms energy: -252.390218 where: bonds (distance) C4'-P energy: -42.194 bonds (distance) P-C4' energy: -48.682 flat angles C4'-P-C4' energy: -58.537 flat angles P-C4'-P energy: -34.945 tors. eta vs tors. theta energy: -68.032 Dist. restrs. and SS energy: 20.893 (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: 2 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -1112.927811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.927811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.515008 (E_RNA) where: Base-Base interactions energy: -832.880 where: short stacking energy: -332.731 Base-Backbone interact. energy: 4.209 local terms energy: -304.844648 where: bonds (distance) C4'-P energy: -62.230 bonds (distance) P-C4' energy: -54.314 flat angles C4'-P-C4' energy: -61.118 flat angles P-C4'-P energy: -33.671 tors. eta vs tors. theta energy: -93.512 Dist. restrs. and SS energy: 20.587 (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: 350 Temperature: 0.950000 Total energy: -1090.808791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.808791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.939036 (E_RNA) where: Base-Base interactions energy: -789.688 where: short stacking energy: -323.759 Base-Backbone interact. energy: -1.067 local terms energy: -320.184355 where: bonds (distance) C4'-P energy: -55.377 bonds (distance) P-C4' energy: -57.977 flat angles C4'-P-C4' energy: -67.907 flat angles P-C4'-P energy: -41.727 tors. eta vs tors. theta energy: -97.197 Dist. restrs. and SS energy: 20.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -1077.549447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.549447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.511713 (E_RNA) where: Base-Base interactions energy: -791.621 where: short stacking energy: -324.444 Base-Backbone interact. energy: 8.888 local terms energy: -309.778424 where: bonds (distance) C4'-P energy: -45.826 bonds (distance) P-C4' energy: -63.136 flat angles C4'-P-C4' energy: -64.844 flat angles P-C4'-P energy: -42.306 tors. eta vs tors. theta energy: -93.667 Dist. restrs. and SS energy: 14.962 (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: 9 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -1052.690276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.690276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.246620 (E_RNA) where: Base-Base interactions energy: -759.122 where: short stacking energy: -303.831 Base-Backbone interact. energy: -0.734 local terms energy: -309.390806 where: bonds (distance) C4'-P energy: -49.141 bonds (distance) P-C4' energy: -60.303 flat angles C4'-P-C4' energy: -71.447 flat angles P-C4'-P energy: -43.031 tors. eta vs tors. theta energy: -85.468 Dist. restrs. and SS energy: 16.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -1039.027828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.027828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.921322 (E_RNA) where: Base-Base interactions energy: -774.418 where: short stacking energy: -303.369 Base-Backbone interact. energy: 3.560 local terms energy: -284.062910 where: bonds (distance) C4'-P energy: -43.842 bonds (distance) P-C4' energy: -43.806 flat angles C4'-P-C4' energy: -59.958 flat angles P-C4'-P energy: -44.909 tors. eta vs tors. theta energy: -91.548 Dist. restrs. and SS energy: 15.893 (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: 5 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -1022.740778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.740778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.981276 (E_RNA) where: Base-Base interactions energy: -767.870 where: short stacking energy: -305.240 Base-Backbone interact. energy: 1.364 local terms energy: -273.474353 where: bonds (distance) C4'-P energy: -40.203 bonds (distance) P-C4' energy: -55.294 flat angles C4'-P-C4' energy: -48.026 flat angles P-C4'-P energy: -38.373 tors. eta vs tors. theta energy: -91.579 Dist. restrs. and SS energy: 17.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -992.027637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.027637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.636983 (E_RNA) where: Base-Base interactions energy: -740.357 where: short stacking energy: -291.859 Base-Backbone interact. energy: -1.083 local terms energy: -268.196818 where: bonds (distance) C4'-P energy: -39.804 bonds (distance) P-C4' energy: -53.497 flat angles C4'-P-C4' energy: -62.191 flat angles P-C4'-P energy: -29.728 tors. eta vs tors. theta energy: -82.977 Dist. restrs. and SS energy: 17.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -946.684506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.684506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.743244 (E_RNA) where: Base-Base interactions energy: -699.906 where: short stacking energy: -287.212 Base-Backbone interact. energy: -0.479 local terms energy: -262.358632 where: bonds (distance) C4'-P energy: -51.066 bonds (distance) P-C4' energy: -46.371 flat angles C4'-P-C4' energy: -60.485 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -78.945 Dist. restrs. and SS energy: 16.059 (S_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: 350 Temperature: 1.300000 Total energy: -925.045428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.045428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.179038 (E_RNA) where: Base-Base interactions energy: -693.778 where: short stacking energy: -276.789 Base-Backbone interact. energy: 5.971 local terms energy: -258.371970 where: bonds (distance) C4'-P energy: -47.589 bonds (distance) P-C4' energy: -38.846 flat angles C4'-P-C4' energy: -59.536 flat angles P-C4'-P energy: -37.798 tors. eta vs tors. theta energy: -74.602 Dist. restrs. and SS energy: 21.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -854.171199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.171199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.573789 (E_RNA) where: Base-Base interactions energy: -630.026 where: short stacking energy: -248.208 Base-Backbone interact. energy: 3.283 local terms energy: -238.831105 where: bonds (distance) C4'-P energy: -41.345 bonds (distance) P-C4' energy: -41.256 flat angles C4'-P-C4' energy: -53.959 flat angles P-C4'-P energy: -30.432 tors. eta vs tors. theta energy: -71.839 Dist. restrs. and SS energy: 11.403 (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: 2 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -1120.686175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.686175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.669111 (E_RNA) where: Base-Base interactions energy: -834.049 where: short stacking energy: -345.686 Base-Backbone interact. energy: 6.010 local terms energy: -313.630234 where: bonds (distance) C4'-P energy: -54.009 bonds (distance) P-C4' energy: -60.821 flat angles C4'-P-C4' energy: -63.846 flat angles P-C4'-P energy: -38.718 tors. eta vs tors. theta energy: -96.236 Dist. restrs. and SS energy: 20.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -1105.847758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.847758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.277989 (E_RNA) where: Base-Base interactions energy: -810.101 where: short stacking energy: -335.130 Base-Backbone interact. energy: 5.135 local terms energy: -317.311615 where: bonds (distance) C4'-P energy: -54.341 bonds (distance) P-C4' energy: -57.547 flat angles C4'-P-C4' energy: -61.356 flat angles P-C4'-P energy: -56.243 tors. eta vs tors. theta energy: -87.825 Dist. restrs. and SS energy: 16.430 (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: 7 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -1071.102360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.102360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.853200 (E_RNA) where: Base-Base interactions energy: -786.535 where: short stacking energy: -321.741 Base-Backbone interact. energy: 4.494 local terms energy: -305.811527 where: bonds (distance) C4'-P energy: -48.742 bonds (distance) P-C4' energy: -55.561 flat angles C4'-P-C4' energy: -66.582 flat angles P-C4'-P energy: -46.964 tors. eta vs tors. theta energy: -87.963 Dist. restrs. and SS energy: 16.751 (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: 1 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -1068.342883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.342883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.883469 (E_RNA) where: Base-Base interactions energy: -793.259 where: short stacking energy: -330.870 Base-Backbone interact. energy: 7.820 local terms energy: -299.444203 where: bonds (distance) C4'-P energy: -53.822 bonds (distance) P-C4' energy: -47.532 flat angles C4'-P-C4' energy: -63.788 flat angles P-C4'-P energy: -43.410 tors. eta vs tors. theta energy: -90.892 Dist. restrs. and SS energy: 16.541 (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: 351 Temperature: 1.100000 Total energy: -1037.340893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.340893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.871148 (E_RNA) where: Base-Base interactions energy: -752.549 where: short stacking energy: -303.143 Base-Backbone interact. energy: -1.815 local terms energy: -293.508074 where: bonds (distance) C4'-P energy: -52.276 bonds (distance) P-C4' energy: -43.381 flat angles C4'-P-C4' energy: -65.221 flat angles P-C4'-P energy: -41.738 tors. eta vs tors. theta energy: -90.893 Dist. restrs. and SS energy: 10.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -1001.371846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.371846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.599923 (E_RNA) where: Base-Base interactions energy: -734.265 where: short stacking energy: -288.060 Base-Backbone interact. energy: 6.071 local terms energy: -290.405654 where: bonds (distance) C4'-P energy: -62.687 bonds (distance) P-C4' energy: -50.538 flat angles C4'-P-C4' energy: -62.756 flat angles P-C4'-P energy: -30.018 tors. eta vs tors. theta energy: -84.406 Dist. restrs. and SS energy: 17.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -1007.408400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.408400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.491244 (E_RNA) where: Base-Base interactions energy: -738.898 where: short stacking energy: -295.716 Base-Backbone interact. energy: -1.287 local terms energy: -284.306470 where: bonds (distance) C4'-P energy: -49.949 bonds (distance) P-C4' energy: -49.813 flat angles C4'-P-C4' energy: -59.101 flat angles P-C4'-P energy: -36.379 tors. eta vs tors. theta energy: -89.064 Dist. restrs. and SS energy: 17.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -933.696169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.696169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.166864 (E_RNA) where: Base-Base interactions energy: -679.216 where: short stacking energy: -274.154 Base-Backbone interact. energy: 0.679 local terms energy: -265.629643 where: bonds (distance) C4'-P energy: -42.912 bonds (distance) P-C4' energy: -59.530 flat angles C4'-P-C4' energy: -58.458 flat angles P-C4'-P energy: -29.648 tors. eta vs tors. theta energy: -75.082 Dist. restrs. and SS energy: 10.471 (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: 10 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -925.923281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.923281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.719880 (E_RNA) where: Base-Base interactions energy: -684.628 where: short stacking energy: -272.877 Base-Backbone interact. energy: 4.670 local terms energy: -265.762220 where: bonds (distance) C4'-P energy: -39.172 bonds (distance) P-C4' energy: -50.777 flat angles C4'-P-C4' energy: -63.144 flat angles P-C4'-P energy: -33.640 tors. eta vs tors. theta energy: -79.029 Dist. restrs. and SS energy: 19.797 (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: 8 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -916.250336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.250336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.392876 (E_RNA) where: Base-Base interactions energy: -666.835 where: short stacking energy: -264.680 Base-Backbone interact. energy: 1.093 local terms energy: -265.650860 where: bonds (distance) C4'-P energy: -37.088 bonds (distance) P-C4' energy: -52.123 flat angles C4'-P-C4' energy: -58.506 flat angles P-C4'-P energy: -34.682 tors. eta vs tors. theta energy: -83.252 Dist. restrs. and SS energy: 15.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -1112.337501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.337501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.671180 (E_RNA) where: Base-Base interactions energy: -820.513 where: short stacking energy: -332.975 Base-Backbone interact. energy: 3.485 local terms energy: -313.643353 where: bonds (distance) C4'-P energy: -50.824 bonds (distance) P-C4' energy: -63.760 flat angles C4'-P-C4' energy: -63.133 flat angles P-C4'-P energy: -41.898 tors. eta vs tors. theta energy: -94.030 Dist. restrs. and SS energy: 18.334 (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: 6 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -1084.474564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.474564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.583215 (E_RNA) where: Base-Base interactions energy: -795.323 where: short stacking energy: -310.727 Base-Backbone interact. energy: 4.925 local terms energy: -309.185009 where: bonds (distance) C4'-P energy: -57.642 bonds (distance) P-C4' energy: -56.203 flat angles C4'-P-C4' energy: -62.755 flat angles P-C4'-P energy: -45.088 tors. eta vs tors. theta energy: -87.498 Dist. restrs. and SS energy: 15.109 (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: 1 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -1084.617327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.617327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.081850 (E_RNA) where: Base-Base interactions energy: -796.147 where: short stacking energy: -327.124 Base-Backbone interact. energy: 5.053 local terms energy: -309.987971 where: bonds (distance) C4'-P energy: -50.914 bonds (distance) P-C4' energy: -53.635 flat angles C4'-P-C4' energy: -64.606 flat angles P-C4'-P energy: -47.296 tors. eta vs tors. theta energy: -93.537 Dist. restrs. and SS energy: 16.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -1057.995629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.995629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.320943 (E_RNA) where: Base-Base interactions energy: -787.212 where: short stacking energy: -308.483 Base-Backbone interact. energy: 0.852 local terms energy: -288.960770 where: bonds (distance) C4'-P energy: -51.448 bonds (distance) P-C4' energy: -53.044 flat angles C4'-P-C4' energy: -58.736 flat angles P-C4'-P energy: -38.163 tors. eta vs tors. theta energy: -87.570 Dist. restrs. and SS energy: 17.325 (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: 3 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -1041.672936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.672936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.431214 (E_RNA) where: Base-Base interactions energy: -770.706 where: short stacking energy: -306.458 Base-Backbone interact. energy: -0.995 local terms energy: -291.730517 where: bonds (distance) C4'-P energy: -54.384 bonds (distance) P-C4' energy: -44.247 flat angles C4'-P-C4' energy: -63.553 flat angles P-C4'-P energy: -42.620 tors. eta vs tors. theta energy: -86.927 Dist. restrs. and SS energy: 21.758 (S_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: -1002.144871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.144871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.849077 (E_RNA) where: Base-Base interactions energy: -755.707 where: short stacking energy: -310.367 Base-Backbone interact. energy: 2.901 local terms energy: -264.043205 where: bonds (distance) C4'-P energy: -42.725 bonds (distance) P-C4' energy: -47.017 flat angles C4'-P-C4' energy: -54.641 flat angles P-C4'-P energy: -37.842 tors. eta vs tors. theta energy: -81.819 Dist. restrs. and SS energy: 14.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -1012.376770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.376770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.060747 (E_RNA) where: Base-Base interactions energy: -761.802 where: short stacking energy: -297.416 Base-Backbone interact. energy: -1.090 local terms energy: -266.168557 where: bonds (distance) C4'-P energy: -47.975 bonds (distance) P-C4' energy: -35.840 flat angles C4'-P-C4' energy: -59.375 flat angles P-C4'-P energy: -37.189 tors. eta vs tors. theta energy: -85.789 Dist. restrs. and SS energy: 16.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -921.151361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.151361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.944338 (E_RNA) where: Base-Base interactions energy: -674.639 where: short stacking energy: -276.168 Base-Backbone interact. energy: 0.607 local terms energy: -259.912927 where: bonds (distance) C4'-P energy: -39.679 bonds (distance) P-C4' energy: -49.527 flat angles C4'-P-C4' energy: -55.333 flat angles P-C4'-P energy: -39.744 tors. eta vs tors. theta energy: -75.630 Dist. restrs. and SS energy: 12.793 (S_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: 352 Temperature: 1.300000 Total energy: -911.830416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.830416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.278201 (E_RNA) where: Base-Base interactions energy: -675.972 where: short stacking energy: -263.245 Base-Backbone interact. energy: 6.004 local terms energy: -264.310793 where: bonds (distance) C4'-P energy: -40.578 bonds (distance) P-C4' energy: -60.398 flat angles C4'-P-C4' energy: -54.991 flat angles P-C4'-P energy: -39.299 tors. eta vs tors. theta energy: -69.044 Dist. restrs. and SS energy: 22.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -905.588070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.588070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.276793 (E_RNA) where: Base-Base interactions energy: -688.749 where: short stacking energy: -268.470 Base-Backbone interact. energy: 0.954 local terms energy: -237.482640 where: bonds (distance) C4'-P energy: -33.238 bonds (distance) P-C4' energy: -42.689 flat angles C4'-P-C4' energy: -51.648 flat angles P-C4'-P energy: -35.602 tors. eta vs tors. theta energy: -74.305 Dist. restrs. and SS energy: 19.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -1128.731974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.731974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.814331 (E_RNA) where: Base-Base interactions energy: -837.159 where: short stacking energy: -342.250 Base-Backbone interact. energy: 12.309 local terms energy: -324.964442 where: bonds (distance) C4'-P energy: -47.681 bonds (distance) P-C4' energy: -63.380 flat angles C4'-P-C4' energy: -68.322 flat angles P-C4'-P energy: -49.169 tors. eta vs tors. theta energy: -96.413 Dist. restrs. and SS energy: 21.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -1097.063225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.063225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.366680 (E_RNA) where: Base-Base interactions energy: -804.514 where: short stacking energy: -326.877 Base-Backbone interact. energy: 0.912 local terms energy: -309.764802 where: bonds (distance) C4'-P energy: -59.961 bonds (distance) P-C4' energy: -61.728 flat angles C4'-P-C4' energy: -65.955 flat angles P-C4'-P energy: -33.490 tors. eta vs tors. theta energy: -88.630 Dist. restrs. and SS energy: 16.303 (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: 1 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -1079.088903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.088903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.548536 (E_RNA) where: Base-Base interactions energy: -791.158 where: short stacking energy: -330.610 Base-Backbone interact. energy: 5.884 local terms energy: -308.274290 where: bonds (distance) C4'-P energy: -56.143 bonds (distance) P-C4' energy: -50.904 flat angles C4'-P-C4' energy: -65.623 flat angles P-C4'-P energy: -44.083 tors. eta vs tors. theta energy: -91.521 Dist. restrs. and SS energy: 14.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -1074.939593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.939593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.599870 (E_RNA) where: Base-Base interactions energy: -784.662 where: short stacking energy: -319.758 Base-Backbone interact. energy: 6.939 local terms energy: -313.876654 where: bonds (distance) C4'-P energy: -51.837 bonds (distance) P-C4' energy: -56.629 flat angles C4'-P-C4' energy: -64.249 flat angles P-C4'-P energy: -46.975 tors. eta vs tors. theta energy: -94.187 Dist. restrs. and SS energy: 16.660 (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: 3 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -1030.167886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.167886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.894622 (E_RNA) where: Base-Base interactions energy: -752.295 where: short stacking energy: -286.045 Base-Backbone interact. energy: -0.926 local terms energy: -293.674280 where: bonds (distance) C4'-P energy: -57.306 bonds (distance) P-C4' energy: -48.506 flat angles C4'-P-C4' energy: -66.141 flat angles P-C4'-P energy: -39.464 tors. eta vs tors. theta energy: -82.257 Dist. restrs. and SS energy: 16.727 (S_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: 353 Temperature: 1.150000 Total energy: -1019.519727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.519727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.540035 (E_RNA) where: Base-Base interactions energy: -734.487 where: short stacking energy: -301.092 Base-Backbone interact. energy: -0.911 local terms energy: -300.141781 where: bonds (distance) C4'-P energy: -53.406 bonds (distance) P-C4' energy: -57.929 flat angles C4'-P-C4' energy: -60.311 flat angles P-C4'-P energy: -43.859 tors. eta vs tors. theta energy: -84.636 Dist. restrs. and SS energy: 16.020 (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: 353 Temperature: 1.200000 Total energy: -996.954005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.954005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.681802 (E_RNA) where: Base-Base interactions energy: -730.329 where: short stacking energy: -279.819 Base-Backbone interact. energy: 1.493 local terms energy: -284.845696 where: bonds (distance) C4'-P energy: -49.658 bonds (distance) P-C4' energy: -59.235 flat angles C4'-P-C4' energy: -55.513 flat angles P-C4'-P energy: -41.620 tors. eta vs tors. theta energy: -78.819 Dist. restrs. and SS energy: 16.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -930.059925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.059925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.772468 (E_RNA) where: Base-Base interactions energy: -685.710 where: short stacking energy: -273.105 Base-Backbone interact. energy: -0.810 local terms energy: -259.252482 where: bonds (distance) C4'-P energy: -51.882 bonds (distance) P-C4' energy: -45.037 flat angles C4'-P-C4' energy: -57.127 flat angles P-C4'-P energy: -24.069 tors. eta vs tors. theta energy: -81.137 Dist. restrs. and SS energy: 15.713 (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: 10 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -921.534196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.534196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.167558 (E_RNA) where: Base-Base interactions energy: -685.077 where: short stacking energy: -258.324 Base-Backbone interact. energy: 5.266 local terms energy: -258.355671 where: bonds (distance) C4'-P energy: -51.912 bonds (distance) P-C4' energy: -39.685 flat angles C4'-P-C4' energy: -57.914 flat angles P-C4'-P energy: -35.907 tors. eta vs tors. theta energy: -72.938 Dist. restrs. and SS energy: 16.633 (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: 8 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -908.280338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.280338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.808149 (E_RNA) where: Base-Base interactions energy: -667.414 where: short stacking energy: -262.256 Base-Backbone interact. energy: -2.137 local terms energy: -255.256974 where: bonds (distance) C4'-P energy: -48.841 bonds (distance) P-C4' energy: -45.888 flat angles C4'-P-C4' energy: -49.507 flat angles P-C4'-P energy: -32.915 tors. eta vs tors. theta energy: -78.106 Dist. restrs. and SS energy: 16.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -1121.605722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.605722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.431421 (E_RNA) where: Base-Base interactions energy: -816.930 where: short stacking energy: -329.864 Base-Backbone interact. energy: 9.845 local terms energy: -336.346363 where: bonds (distance) C4'-P energy: -64.606 bonds (distance) P-C4' energy: -60.881 flat angles C4'-P-C4' energy: -73.031 flat angles P-C4'-P energy: -45.867 tors. eta vs tors. theta energy: -91.962 Dist. restrs. and SS energy: 21.826 (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: 6 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -1103.663505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.663505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.372824 (E_RNA) where: Base-Base interactions energy: -806.743 where: short stacking energy: -318.337 Base-Backbone interact. energy: -0.409 local terms energy: -312.221250 where: bonds (distance) C4'-P energy: -52.035 bonds (distance) P-C4' energy: -63.069 flat angles C4'-P-C4' energy: -68.878 flat angles P-C4'-P energy: -41.228 tors. eta vs tors. theta energy: -87.012 Dist. restrs. and SS energy: 15.709 (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: 7 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -1101.762378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.762378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.096313 (E_RNA) where: Base-Base interactions energy: -811.592 where: short stacking energy: -330.488 Base-Backbone interact. energy: 4.622 local terms energy: -310.126353 where: bonds (distance) C4'-P energy: -59.524 bonds (distance) P-C4' energy: -51.749 flat angles C4'-P-C4' energy: -63.642 flat angles P-C4'-P energy: -49.284 tors. eta vs tors. theta energy: -85.928 Dist. restrs. and SS energy: 15.334 (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: 1 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -1060.791008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.791008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.787813 (E_RNA) where: Base-Base interactions energy: -771.648 where: short stacking energy: -315.631 Base-Backbone interact. energy: -0.808 local terms energy: -303.331354 where: bonds (distance) C4'-P energy: -43.519 bonds (distance) P-C4' energy: -61.544 flat angles C4'-P-C4' energy: -60.412 flat angles P-C4'-P energy: -42.445 tors. eta vs tors. theta energy: -95.411 Dist. restrs. and SS energy: 14.997 (S_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: 354 Temperature: 1.100000 Total energy: -1038.840927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.840927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.549432 (E_RNA) where: Base-Base interactions energy: -750.682 where: short stacking energy: -306.774 Base-Backbone interact. energy: 1.182 local terms energy: -306.049533 where: bonds (distance) C4'-P energy: -49.657 bonds (distance) P-C4' energy: -53.238 flat angles C4'-P-C4' energy: -60.164 flat angles P-C4'-P energy: -48.304 tors. eta vs tors. theta energy: -94.687 Dist. restrs. and SS energy: 16.709 (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: 5 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -1001.752552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.752552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.227116 (E_RNA) where: Base-Base interactions energy: -744.999 where: short stacking energy: -302.440 Base-Backbone interact. energy: 2.292 local terms energy: -276.520002 where: bonds (distance) C4'-P energy: -40.865 bonds (distance) P-C4' energy: -44.489 flat angles C4'-P-C4' energy: -61.774 flat angles P-C4'-P energy: -39.954 tors. eta vs tors. theta energy: -89.438 Dist. restrs. and SS energy: 17.475 (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: 354 Temperature: 1.200000 Total energy: -976.806194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.806194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.116619 (E_RNA) where: Base-Base interactions energy: -719.488 where: short stacking energy: -293.525 Base-Backbone interact. energy: 4.008 local terms energy: -278.636771 where: bonds (distance) C4'-P energy: -44.945 bonds (distance) P-C4' energy: -54.887 flat angles C4'-P-C4' energy: -65.100 flat angles P-C4'-P energy: -30.230 tors. eta vs tors. theta energy: -83.474 Dist. restrs. and SS energy: 17.310 (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: 354 Temperature: 1.250000 Total energy: -937.851243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.851243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.225395 (E_RNA) where: Base-Base interactions energy: -691.323 where: short stacking energy: -278.531 Base-Backbone interact. energy: 2.352 local terms energy: -267.254813 where: bonds (distance) C4'-P energy: -52.745 bonds (distance) P-C4' energy: -50.709 flat angles C4'-P-C4' energy: -49.552 flat angles P-C4'-P energy: -36.234 tors. eta vs tors. theta energy: -78.015 Dist. restrs. and SS energy: 18.374 (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: 10 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -898.926124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.926124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.308097 (E_RNA) where: Base-Base interactions energy: -682.532 where: short stacking energy: -267.275 Base-Backbone interact. energy: -0.902 local terms energy: -235.873519 where: bonds (distance) C4'-P energy: -43.167 bonds (distance) P-C4' energy: -33.987 flat angles C4'-P-C4' energy: -49.422 flat angles P-C4'-P energy: -30.337 tors. eta vs tors. theta energy: -78.960 Dist. restrs. and SS energy: 20.382 (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: 8 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -913.293316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.293316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.973621 (E_RNA) where: Base-Base interactions energy: -683.150 where: short stacking energy: -270.990 Base-Backbone interact. energy: 0.840 local terms energy: -244.663450 where: bonds (distance) C4'-P energy: -44.527 bonds (distance) P-C4' energy: -33.082 flat angles C4'-P-C4' energy: -50.064 flat angles P-C4'-P energy: -42.081 tors. eta vs tors. theta energy: -74.910 Dist. restrs. and SS energy: 13.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -1130.448851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.448851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.559387 (E_RNA) where: Base-Base interactions energy: -833.422 where: short stacking energy: -329.754 Base-Backbone interact. energy: 5.752 local terms energy: -322.889179 where: bonds (distance) C4'-P energy: -59.038 bonds (distance) P-C4' energy: -59.509 flat angles C4'-P-C4' energy: -67.828 flat angles P-C4'-P energy: -44.433 tors. eta vs tors. theta energy: -92.080 Dist. restrs. and SS energy: 20.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -1092.141341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.141341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.549741 (E_RNA) where: Base-Base interactions energy: -800.306 where: short stacking energy: -326.619 Base-Backbone interact. energy: 6.016 local terms energy: -312.259200 where: bonds (distance) C4'-P energy: -61.653 bonds (distance) P-C4' energy: -63.780 flat angles C4'-P-C4' energy: -55.145 flat angles P-C4'-P energy: -40.923 tors. eta vs tors. theta energy: -90.757 Dist. restrs. and SS energy: 14.408 (S_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: 355 Temperature: 1.000000 Total energy: -1083.355823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.355823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.833149 (E_RNA) where: Base-Base interactions energy: -786.077 where: short stacking energy: -315.308 Base-Backbone interact. energy: -1.528 local terms energy: -311.227486 where: bonds (distance) C4'-P energy: -61.210 bonds (distance) P-C4' energy: -50.382 flat angles C4'-P-C4' energy: -64.721 flat angles P-C4'-P energy: -45.079 tors. eta vs tors. theta energy: -89.835 Dist. restrs. and SS energy: 15.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -1043.782677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.782677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.236579 (E_RNA) where: Base-Base interactions energy: -751.881 where: short stacking energy: -320.601 Base-Backbone interact. energy: 2.409 local terms energy: -315.764078 where: bonds (distance) C4'-P energy: -51.769 bonds (distance) P-C4' energy: -55.726 flat angles C4'-P-C4' energy: -65.753 flat angles P-C4'-P energy: -53.021 tors. eta vs tors. theta energy: -89.496 Dist. restrs. and SS energy: 21.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -1037.475117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.475117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.793318 (E_RNA) where: Base-Base interactions energy: -750.123 where: short stacking energy: -303.660 Base-Backbone interact. energy: 2.431 local terms energy: -306.101700 where: bonds (distance) C4'-P energy: -48.896 bonds (distance) P-C4' energy: -58.898 flat angles C4'-P-C4' energy: -60.360 flat angles P-C4'-P energy: -45.793 tors. eta vs tors. theta energy: -92.154 Dist. restrs. and SS energy: 16.318 (S_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: 355 Temperature: 1.150000 Total energy: -1002.946881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.946881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.068253 (E_RNA) where: Base-Base interactions energy: -717.141 where: short stacking energy: -289.754 Base-Backbone interact. energy: 0.834 local terms energy: -305.761830 where: bonds (distance) C4'-P energy: -49.832 bonds (distance) P-C4' energy: -53.814 flat angles C4'-P-C4' energy: -65.425 flat angles P-C4'-P energy: -51.325 tors. eta vs tors. theta energy: -85.367 Dist. restrs. and SS energy: 19.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -1019.326465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.326465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.523122 (E_RNA) where: Base-Base interactions energy: -735.341 where: short stacking energy: -290.497 Base-Backbone interact. energy: 1.121 local terms energy: -302.303079 where: bonds (distance) C4'-P energy: -58.691 bonds (distance) P-C4' energy: -45.332 flat angles C4'-P-C4' energy: -61.074 flat angles P-C4'-P energy: -43.792 tors. eta vs tors. theta energy: -93.414 Dist. restrs. and SS energy: 17.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -951.302089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.302089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.610254 (E_RNA) where: Base-Base interactions energy: -717.866 where: short stacking energy: -285.274 Base-Backbone interact. energy: 1.670 local terms energy: -251.414024 where: bonds (distance) C4'-P energy: -32.516 bonds (distance) P-C4' energy: -47.725 flat angles C4'-P-C4' energy: -52.845 flat angles P-C4'-P energy: -31.332 tors. eta vs tors. theta energy: -86.995 Dist. restrs. and SS energy: 16.308 (S_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: 355 Temperature: 1.300000 Total energy: -922.371151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.371151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.615126 (E_RNA) where: Base-Base interactions energy: -663.715 where: short stacking energy: -279.601 Base-Backbone interact. energy: -1.644 local terms energy: -272.255853 where: bonds (distance) C4'-P energy: -48.311 bonds (distance) P-C4' energy: -46.951 flat angles C4'-P-C4' energy: -60.498 flat angles P-C4'-P energy: -37.131 tors. eta vs tors. theta energy: -79.364 Dist. restrs. and SS energy: 15.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -924.723928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.723928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.787918 (E_RNA) where: Base-Base interactions energy: -670.064 where: short stacking energy: -273.143 Base-Backbone interact. energy: 0.679 local terms energy: -269.403574 where: bonds (distance) C4'-P energy: -45.055 bonds (distance) P-C4' energy: -44.319 flat angles C4'-P-C4' energy: -60.431 flat angles P-C4'-P energy: -44.120 tors. eta vs tors. theta energy: -75.477 Dist. restrs. and SS energy: 14.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -1124.329363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.329363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.508434 (E_RNA) where: Base-Base interactions energy: -816.139 where: short stacking energy: -325.076 Base-Backbone interact. energy: 5.666 local terms energy: -330.035657 where: bonds (distance) C4'-P energy: -61.358 bonds (distance) P-C4' energy: -56.749 flat angles C4'-P-C4' energy: -66.410 flat angles P-C4'-P energy: -53.324 tors. eta vs tors. theta energy: -92.195 Dist. restrs. and SS energy: 16.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -1111.379582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.379582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.940514 (E_RNA) where: Base-Base interactions energy: -811.849 where: short stacking energy: -337.342 Base-Backbone interact. energy: 11.533 local terms energy: -332.625163 where: bonds (distance) C4'-P energy: -59.810 bonds (distance) P-C4' energy: -60.972 flat angles C4'-P-C4' energy: -67.346 flat angles P-C4'-P energy: -46.004 tors. eta vs tors. theta energy: -98.494 Dist. restrs. and SS energy: 21.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -1069.491621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.491621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.074380 (E_RNA) where: Base-Base interactions energy: -790.786 where: short stacking energy: -315.598 Base-Backbone interact. energy: 1.797 local terms energy: -301.085161 where: bonds (distance) C4'-P energy: -44.698 bonds (distance) P-C4' energy: -58.701 flat angles C4'-P-C4' energy: -64.149 flat angles P-C4'-P energy: -40.153 tors. eta vs tors. theta energy: -93.384 Dist. restrs. and SS energy: 20.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -1023.303725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.303725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.474164 (E_RNA) where: Base-Base interactions energy: -756.993 where: short stacking energy: -300.015 Base-Backbone interact. energy: 4.121 local terms energy: -284.602216 where: bonds (distance) C4'-P energy: -52.689 bonds (distance) P-C4' energy: -48.831 flat angles C4'-P-C4' energy: -62.768 flat angles P-C4'-P energy: -41.724 tors. eta vs tors. theta energy: -78.590 Dist. restrs. and SS energy: 14.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -1040.751551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.751551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.591709 (E_RNA) where: Base-Base interactions energy: -759.739 where: short stacking energy: -313.081 Base-Backbone interact. energy: 0.853 local terms energy: -295.705739 where: bonds (distance) C4'-P energy: -44.514 bonds (distance) P-C4' energy: -51.247 flat angles C4'-P-C4' energy: -66.113 flat angles P-C4'-P energy: -38.194 tors. eta vs tors. theta energy: -95.638 Dist. restrs. and SS energy: 13.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -1022.975290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.975290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.223947 (E_RNA) where: Base-Base interactions energy: -743.339 where: short stacking energy: -301.799 Base-Backbone interact. energy: -1.088 local terms energy: -291.797425 where: bonds (distance) C4'-P energy: -44.638 bonds (distance) P-C4' energy: -54.543 flat angles C4'-P-C4' energy: -62.317 flat angles P-C4'-P energy: -43.115 tors. eta vs tors. theta energy: -87.183 Dist. restrs. and SS energy: 13.249 (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: 9 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -1014.394063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.394063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.408395 (E_RNA) where: Base-Base interactions energy: -728.261 where: short stacking energy: -290.389 Base-Backbone interact. energy: -1.750 local terms energy: -300.397377 where: bonds (distance) C4'-P energy: -54.240 bonds (distance) P-C4' energy: -52.896 flat angles C4'-P-C4' energy: -61.262 flat angles P-C4'-P energy: -46.295 tors. eta vs tors. theta energy: -85.705 Dist. restrs. and SS energy: 16.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -962.043219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.043219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.990629 (E_RNA) where: Base-Base interactions energy: -708.100 where: short stacking energy: -272.786 Base-Backbone interact. energy: -0.749 local terms energy: -275.141417 where: bonds (distance) C4'-P energy: -51.364 bonds (distance) P-C4' energy: -48.108 flat angles C4'-P-C4' energy: -54.513 flat angles P-C4'-P energy: -40.027 tors. eta vs tors. theta energy: -81.131 Dist. restrs. and SS energy: 21.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -921.040590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.040590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.951167 (E_RNA) where: Base-Base interactions energy: -690.032 where: short stacking energy: -262.416 Base-Backbone interact. energy: 3.395 local terms energy: -249.313677 where: bonds (distance) C4'-P energy: -38.540 bonds (distance) P-C4' energy: -51.570 flat angles C4'-P-C4' energy: -53.135 flat angles P-C4'-P energy: -39.353 tors. eta vs tors. theta energy: -66.717 Dist. restrs. and SS energy: 14.911 (S_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: 356 Temperature: 1.350000 Total energy: -889.656216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.656216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.944916 (E_RNA) where: Base-Base interactions energy: -651.176 where: short stacking energy: -256.602 Base-Backbone interact. energy: -0.350 local terms energy: -254.419304 where: bonds (distance) C4'-P energy: -35.445 bonds (distance) P-C4' energy: -53.538 flat angles C4'-P-C4' energy: -53.513 flat angles P-C4'-P energy: -37.897 tors. eta vs tors. theta energy: -74.027 Dist. restrs. and SS energy: 16.289 (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: 7 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -1130.904476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.904476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.196364 (E_RNA) where: Base-Base interactions energy: -816.137 where: short stacking energy: -315.562 Base-Backbone interact. energy: 3.779 local terms energy: -334.838046 where: bonds (distance) C4'-P energy: -56.444 bonds (distance) P-C4' energy: -66.849 flat angles C4'-P-C4' energy: -65.621 flat angles P-C4'-P energy: -49.723 tors. eta vs tors. theta energy: -96.200 Dist. restrs. and SS energy: 16.292 (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: 357 Temperature: 0.950000 Total energy: -1104.916768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.916768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.359819 (E_RNA) where: Base-Base interactions energy: -802.959 where: short stacking energy: -312.077 Base-Backbone interact. energy: -0.381 local terms energy: -318.020129 where: bonds (distance) C4'-P energy: -59.063 bonds (distance) P-C4' energy: -59.854 flat angles C4'-P-C4' energy: -65.831 flat angles P-C4'-P energy: -40.756 tors. eta vs tors. theta energy: -92.517 Dist. restrs. and SS energy: 16.443 (S_DIST_RNA) chem. 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: -1085.027155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.027155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.728951 (E_RNA) where: Base-Base interactions energy: -783.761 where: short stacking energy: -328.724 Base-Backbone interact. energy: 5.366 local terms energy: -326.333876 where: bonds (distance) C4'-P energy: -55.128 bonds (distance) P-C4' energy: -56.863 flat angles C4'-P-C4' energy: -67.470 flat angles P-C4'-P energy: -48.081 tors. eta vs tors. theta energy: -98.791 Dist. restrs. and SS energy: 19.702 (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: 6 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -1040.194627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.194627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.389266 (E_RNA) where: Base-Base interactions energy: -782.310 where: short stacking energy: -307.481 Base-Backbone interact. energy: 3.716 local terms energy: -277.795258 where: bonds (distance) C4'-P energy: -44.760 bonds (distance) P-C4' energy: -44.243 flat angles C4'-P-C4' energy: -68.306 flat angles P-C4'-P energy: -36.105 tors. eta vs tors. theta energy: -84.382 Dist. restrs. and SS energy: 16.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -1027.167009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.167009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.001903 (E_RNA) where: Base-Base interactions energy: -742.834 where: short stacking energy: -303.691 Base-Backbone interact. energy: -0.774 local terms energy: -297.393626 where: bonds (distance) C4'-P energy: -52.513 bonds (distance) P-C4' energy: -48.458 flat angles C4'-P-C4' energy: -61.654 flat angles P-C4'-P energy: -46.176 tors. eta vs tors. theta energy: -88.592 Dist. restrs. and SS energy: 13.835 (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: 1 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -1003.646610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.646610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.075803 (E_RNA) where: Base-Base interactions energy: -742.208 where: short stacking energy: -311.313 Base-Backbone interact. energy: 5.509 local terms energy: -284.377111 where: bonds (distance) C4'-P energy: -49.179 bonds (distance) P-C4' energy: -46.524 flat angles C4'-P-C4' energy: -67.268 flat angles P-C4'-P energy: -31.592 tors. eta vs tors. theta energy: -89.814 Dist. restrs. and SS energy: 17.429 (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: 9 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -1021.931278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.931278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.136446 (E_RNA) where: Base-Base interactions energy: -744.604 where: short stacking energy: -300.756 Base-Backbone interact. energy: -1.457 local terms energy: -292.076125 where: bonds (distance) C4'-P energy: -57.854 bonds (distance) P-C4' energy: -51.811 flat angles C4'-P-C4' energy: -61.133 flat angles P-C4'-P energy: -26.664 tors. eta vs tors. theta energy: -94.613 Dist. restrs. and SS energy: 16.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -973.966949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.966949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.107086 (E_RNA) where: Base-Base interactions energy: -722.194 where: short stacking energy: -266.096 Base-Backbone interact. energy: -0.442 local terms energy: -266.471612 where: bonds (distance) C4'-P energy: -53.271 bonds (distance) P-C4' energy: -42.523 flat angles C4'-P-C4' energy: -57.763 flat angles P-C4'-P energy: -35.284 tors. eta vs tors. theta energy: -77.631 Dist. restrs. and SS energy: 15.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -958.359970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.359970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.103382 (E_RNA) where: Base-Base interactions energy: -707.476 where: short stacking energy: -275.076 Base-Backbone interact. energy: -1.313 local terms energy: -264.314669 where: bonds (distance) C4'-P energy: -50.510 bonds (distance) P-C4' energy: -31.682 flat angles C4'-P-C4' energy: -56.542 flat angles P-C4'-P energy: -37.292 tors. eta vs tors. theta energy: -88.289 Dist. restrs. and SS energy: 14.743 (S_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: 357 Temperature: 1.350000 Total energy: -865.055407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.055407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.306727 (E_RNA) where: Base-Base interactions energy: -629.711 where: short stacking energy: -245.761 Base-Backbone interact. energy: -0.722 local terms energy: -246.873304 where: bonds (distance) C4'-P energy: -31.831 bonds (distance) P-C4' energy: -53.576 flat angles C4'-P-C4' energy: -44.644 flat angles P-C4'-P energy: -37.221 tors. eta vs tors. theta energy: -79.601 Dist. restrs. and SS energy: 12.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -1120.298694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.298694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.034465 (E_RNA) where: Base-Base interactions energy: -820.356 where: short stacking energy: -338.731 Base-Backbone interact. energy: 5.145 local terms energy: -319.823540 where: bonds (distance) C4'-P energy: -54.006 bonds (distance) P-C4' energy: -63.507 flat angles C4'-P-C4' energy: -62.838 flat angles P-C4'-P energy: -46.237 tors. eta vs tors. theta energy: -93.236 Dist. restrs. and SS energy: 14.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -1104.306694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.306694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.678518 (E_RNA) where: Base-Base interactions energy: -812.680 where: short stacking energy: -328.205 Base-Backbone interact. energy: 1.259 local terms energy: -312.257064 where: bonds (distance) C4'-P energy: -52.615 bonds (distance) P-C4' energy: -51.740 flat angles C4'-P-C4' energy: -67.822 flat angles P-C4'-P energy: -39.465 tors. eta vs tors. theta energy: -100.615 Dist. restrs. and SS energy: 19.372 (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: 2 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -1061.777186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.777186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.597591 (E_RNA) where: Base-Base interactions energy: -774.710 where: short stacking energy: -300.069 Base-Backbone interact. energy: 1.451 local terms energy: -307.338648 where: bonds (distance) C4'-P energy: -52.563 bonds (distance) P-C4' energy: -55.638 flat angles C4'-P-C4' energy: -60.176 flat angles P-C4'-P energy: -48.737 tors. eta vs tors. theta energy: -90.224 Dist. restrs. and SS energy: 18.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -1032.931827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.931827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.652863 (E_RNA) where: Base-Base interactions energy: -780.849 where: short stacking energy: -308.050 Base-Backbone interact. energy: 1.695 local terms energy: -268.499261 where: bonds (distance) C4'-P energy: -42.231 bonds (distance) P-C4' energy: -44.414 flat angles C4'-P-C4' energy: -60.954 flat angles P-C4'-P energy: -35.576 tors. eta vs tors. theta energy: -85.324 Dist. restrs. and SS energy: 14.721 (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: 5 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -1017.092230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.092230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.925402 (E_RNA) where: Base-Base interactions energy: -754.509 where: short stacking energy: -301.140 Base-Backbone interact. energy: 6.125 local terms energy: -283.541182 where: bonds (distance) C4'-P energy: -52.868 bonds (distance) P-C4' energy: -44.579 flat angles C4'-P-C4' energy: -56.651 flat angles P-C4'-P energy: -42.896 tors. eta vs tors. theta energy: -86.548 Dist. restrs. and SS energy: 14.833 (S_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: 358 Temperature: 1.150000 Total energy: -1005.958001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.958001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.093680 (E_RNA) where: Base-Base interactions energy: -734.030 where: short stacking energy: -301.493 Base-Backbone interact. energy: 0.396 local terms energy: -286.459339 where: bonds (distance) C4'-P energy: -52.328 bonds (distance) P-C4' energy: -48.793 flat angles C4'-P-C4' energy: -59.431 flat angles P-C4'-P energy: -33.231 tors. eta vs tors. theta energy: -92.675 Dist. restrs. and SS energy: 14.136 (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: 358 Temperature: 1.200000 Total energy: -1010.147857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.147857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.448335 (E_RNA) where: Base-Base interactions energy: -744.820 where: short stacking energy: -295.712 Base-Backbone interact. energy: 0.448 local terms energy: -276.076396 where: bonds (distance) C4'-P energy: -50.619 bonds (distance) P-C4' energy: -42.328 flat angles C4'-P-C4' energy: -60.622 flat angles P-C4'-P energy: -36.075 tors. eta vs tors. theta energy: -86.432 Dist. restrs. and SS energy: 10.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -919.926268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.926268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.726400 (E_RNA) where: Base-Base interactions energy: -693.936 where: short stacking energy: -266.954 Base-Backbone interact. energy: -1.103 local terms energy: -240.687098 where: bonds (distance) C4'-P energy: -40.690 bonds (distance) P-C4' energy: -38.694 flat angles C4'-P-C4' energy: -63.364 flat angles P-C4'-P energy: -35.321 tors. eta vs tors. theta energy: -62.619 Dist. restrs. and SS energy: 15.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -945.558778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.558778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.152033 (E_RNA) where: Base-Base interactions energy: -695.964 where: short stacking energy: -270.650 Base-Backbone interact. energy: 1.053 local terms energy: -267.240894 where: bonds (distance) C4'-P energy: -52.298 bonds (distance) P-C4' energy: -38.813 flat angles C4'-P-C4' energy: -59.792 flat angles P-C4'-P energy: -37.948 tors. eta vs tors. theta energy: -78.390 Dist. restrs. and SS energy: 16.593 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -943.647022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.647022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.948558 (E_RNA) where: Base-Base interactions energy: -698.380 where: short stacking energy: -283.469 Base-Backbone interact. energy: 0.245 local terms energy: -264.813436 where: bonds (distance) C4'-P energy: -49.960 bonds (distance) P-C4' energy: -54.734 flat angles C4'-P-C4' energy: -51.933 flat angles P-C4'-P energy: -32.087 tors. eta vs tors. theta energy: -76.099 Dist. restrs. and SS energy: 19.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -1116.627940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.627940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.869142 (E_RNA) where: Base-Base interactions energy: -828.381 where: short stacking energy: -342.546 Base-Backbone interact. energy: 4.069 local terms energy: -308.557210 where: bonds (distance) C4'-P energy: -61.578 bonds (distance) P-C4' energy: -48.156 flat angles C4'-P-C4' energy: -65.153 flat angles P-C4'-P energy: -41.848 tors. eta vs tors. theta energy: -91.823 Dist. restrs. and SS energy: 16.241 (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: 3 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -1112.122721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.122721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.760741 (E_RNA) where: Base-Base interactions energy: -802.009 where: short stacking energy: -322.173 Base-Backbone interact. energy: 1.350 local terms energy: -331.101562 where: bonds (distance) C4'-P energy: -58.104 bonds (distance) P-C4' energy: -57.716 flat angles C4'-P-C4' energy: -66.504 flat angles P-C4'-P energy: -54.168 tors. eta vs tors. theta energy: -94.609 Dist. restrs. and SS energy: 19.638 (S_DIST_RNA) chem. 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: -1060.051638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.051638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.801031 (E_RNA) where: Base-Base interactions energy: -788.878 where: short stacking energy: -314.708 Base-Backbone interact. energy: 4.894 local terms energy: -295.816916 where: bonds (distance) C4'-P energy: -51.286 bonds (distance) P-C4' energy: -49.372 flat angles C4'-P-C4' energy: -61.733 flat angles P-C4'-P energy: -41.971 tors. eta vs tors. theta energy: -91.455 Dist. restrs. and SS energy: 19.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -1056.045450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.045450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.484608 (E_RNA) where: Base-Base interactions energy: -769.878 where: short stacking energy: -310.528 Base-Backbone interact. energy: -0.804 local terms energy: -301.802685 where: bonds (distance) C4'-P energy: -57.960 bonds (distance) P-C4' energy: -50.745 flat angles C4'-P-C4' energy: -56.131 flat angles P-C4'-P energy: -46.447 tors. eta vs tors. theta energy: -90.520 Dist. restrs. and SS energy: 16.439 (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: 5 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -1006.094058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.094058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.605405 (E_RNA) where: Base-Base interactions energy: -735.013 where: short stacking energy: -306.765 Base-Backbone interact. energy: -1.227 local terms energy: -284.365254 where: bonds (distance) C4'-P energy: -34.293 bonds (distance) P-C4' energy: -52.734 flat angles C4'-P-C4' energy: -68.045 flat angles P-C4'-P energy: -40.673 tors. eta vs tors. theta energy: -88.621 Dist. restrs. and SS energy: 14.511 (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: 1 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -1021.309410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.309410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.558861 (E_RNA) where: Base-Base interactions energy: -751.633 where: short stacking energy: -300.345 Base-Backbone interact. energy: 0.887 local terms energy: -286.812529 where: bonds (distance) C4'-P energy: -49.864 bonds (distance) P-C4' energy: -43.905 flat angles C4'-P-C4' energy: -60.673 flat angles P-C4'-P energy: -40.951 tors. eta vs tors. theta energy: -91.420 Dist. restrs. and SS energy: 16.249 (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: 9 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -992.661308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.661308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.442911 (E_RNA) where: Base-Base interactions energy: -734.527 where: short stacking energy: -284.312 Base-Backbone interact. energy: 0.349 local terms energy: -271.265733 where: bonds (distance) C4'-P energy: -35.627 bonds (distance) P-C4' energy: -54.185 flat angles C4'-P-C4' energy: -66.184 flat angles P-C4'-P energy: -29.319 tors. eta vs tors. theta energy: -85.951 Dist. restrs. and SS energy: 12.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -973.524765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.524765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.764572 (E_RNA) where: Base-Base interactions energy: -725.646 where: short stacking energy: -305.878 Base-Backbone interact. energy: 5.034 local terms energy: -273.152955 where: bonds (distance) C4'-P energy: -34.371 bonds (distance) P-C4' energy: -49.758 flat angles C4'-P-C4' energy: -60.384 flat angles P-C4'-P energy: -40.617 tors. eta vs tors. theta energy: -88.022 Dist. restrs. and SS energy: 20.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -926.942638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.942638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.644826 (E_RNA) where: Base-Base interactions energy: -673.483 where: short stacking energy: -267.726 Base-Backbone interact. energy: -0.825 local terms energy: -263.336062 where: bonds (distance) C4'-P energy: -52.902 bonds (distance) P-C4' energy: -55.553 flat angles C4'-P-C4' energy: -54.062 flat angles P-C4'-P energy: -29.706 tors. eta vs tors. theta energy: -71.113 Dist. restrs. and SS energy: 10.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -893.676475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.676475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.508392 (E_RNA) where: Base-Base interactions energy: -673.139 where: short stacking energy: -249.844 Base-Backbone interact. energy: -1.725 local terms energy: -238.644188 where: bonds (distance) C4'-P energy: -43.241 bonds (distance) P-C4' energy: -36.545 flat angles C4'-P-C4' energy: -58.268 flat angles P-C4'-P energy: -30.376 tors. eta vs tors. theta energy: -70.215 Dist. restrs. and SS energy: 19.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -1116.559505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.559505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.660670 (E_RNA) where: Base-Base interactions energy: -821.526 where: short stacking energy: -331.287 Base-Backbone interact. energy: 8.409 local terms energy: -320.543113 where: bonds (distance) C4'-P energy: -51.959 bonds (distance) P-C4' energy: -56.973 flat angles C4'-P-C4' energy: -70.089 flat angles P-C4'-P energy: -49.588 tors. eta vs tors. theta energy: -91.934 Dist. restrs. and SS energy: 17.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -1092.934781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.934781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.697891 (E_RNA) where: Base-Base interactions energy: -807.267 where: short stacking energy: -313.534 Base-Backbone interact. energy: -1.167 local terms energy: -302.264142 where: bonds (distance) C4'-P energy: -50.432 bonds (distance) P-C4' energy: -51.521 flat angles C4'-P-C4' energy: -64.794 flat angles P-C4'-P energy: -48.357 tors. eta vs tors. theta energy: -87.160 Dist. restrs. and SS energy: 17.763 (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: 6 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -1067.877173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.877173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.186295 (E_RNA) where: Base-Base interactions energy: -776.685 where: short stacking energy: -312.783 Base-Backbone interact. energy: 5.238 local terms energy: -313.738459 where: bonds (distance) C4'-P energy: -57.035 bonds (distance) P-C4' energy: -59.476 flat angles C4'-P-C4' energy: -63.258 flat angles P-C4'-P energy: -40.428 tors. eta vs tors. theta energy: -93.541 Dist. restrs. and SS energy: 17.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -1056.191747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.191747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.021402 (E_RNA) where: Base-Base interactions energy: -772.698 where: short stacking energy: -299.381 Base-Backbone interact. energy: 0.224 local terms energy: -303.547122 where: bonds (distance) C4'-P energy: -53.706 bonds (distance) P-C4' energy: -49.734 flat angles C4'-P-C4' energy: -64.886 flat angles P-C4'-P energy: -42.918 tors. eta vs tors. theta energy: -92.304 Dist. restrs. and SS energy: 19.830 (S_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: 360 Temperature: 1.100000 Total energy: -1044.136925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.136925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.482605 (E_RNA) where: Base-Base interactions energy: -757.957 where: short stacking energy: -315.122 Base-Backbone interact. energy: -0.798 local terms energy: -305.727826 where: bonds (distance) C4'-P energy: -59.078 bonds (distance) P-C4' energy: -50.703 flat angles C4'-P-C4' energy: -62.217 flat angles P-C4'-P energy: -39.544 tors. eta vs tors. theta energy: -94.186 Dist. restrs. and SS energy: 20.346 (S_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: -1010.408500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.408500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.972839 (E_RNA) where: Base-Base interactions energy: -742.896 where: short stacking energy: -291.017 Base-Backbone interact. energy: 1.281 local terms energy: -283.357887 where: bonds (distance) C4'-P energy: -51.563 bonds (distance) P-C4' energy: -51.197 flat angles C4'-P-C4' energy: -63.602 flat angles P-C4'-P energy: -27.793 tors. eta vs tors. theta energy: -89.204 Dist. restrs. and SS energy: 14.564 (S_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: 360 Temperature: 1.200000 Total energy: -982.259758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.259758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.804523 (E_RNA) where: Base-Base interactions energy: -738.796 where: short stacking energy: -297.070 Base-Backbone interact. energy: 5.833 local terms energy: -272.841689 where: bonds (distance) C4'-P energy: -46.054 bonds (distance) P-C4' energy: -43.036 flat angles C4'-P-C4' energy: -55.613 flat angles P-C4'-P energy: -43.590 tors. eta vs tors. theta energy: -84.548 Dist. restrs. and SS energy: 23.545 (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: 9 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -955.007146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.007146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.863300 (E_RNA) where: Base-Base interactions energy: -682.299 where: short stacking energy: -263.039 Base-Backbone interact. energy: -1.066 local terms energy: -285.497851 where: bonds (distance) C4'-P energy: -60.110 bonds (distance) P-C4' energy: -50.659 flat angles C4'-P-C4' energy: -55.092 flat angles P-C4'-P energy: -37.416 tors. eta vs tors. theta energy: -82.221 Dist. restrs. and SS energy: 13.856 (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: 8 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -939.002357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.002357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.998890 (E_RNA) where: Base-Base interactions energy: -697.585 where: short stacking energy: -269.015 Base-Backbone interact. energy: -0.715 local terms energy: -253.698705 where: bonds (distance) C4'-P energy: -46.550 bonds (distance) P-C4' energy: -38.773 flat angles C4'-P-C4' energy: -55.944 flat angles P-C4'-P energy: -35.739 tors. eta vs tors. theta energy: -76.693 Dist. restrs. and SS energy: 12.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -846.691741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.691741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.682376 (E_RNA) where: Base-Base interactions energy: -634.099 where: short stacking energy: -239.063 Base-Backbone interact. energy: -0.598 local terms energy: -232.985856 where: bonds (distance) C4'-P energy: -35.674 bonds (distance) P-C4' energy: -47.540 flat angles C4'-P-C4' energy: -54.517 flat angles P-C4'-P energy: -32.923 tors. eta vs tors. theta energy: -62.333 Dist. restrs. and SS energy: 20.991 (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: 7 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -1101.671286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.671286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.372926 (E_RNA) where: Base-Base interactions energy: -813.712 where: short stacking energy: -326.449 Base-Backbone interact. energy: 4.148 local terms energy: -310.808957 where: bonds (distance) C4'-P energy: -62.998 bonds (distance) P-C4' energy: -55.120 flat angles C4'-P-C4' energy: -58.387 flat angles P-C4'-P energy: -39.073 tors. eta vs tors. theta energy: -95.231 Dist. restrs. and SS energy: 18.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -1102.259575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.259575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.900618 (E_RNA) where: Base-Base interactions energy: -804.321 where: short stacking energy: -335.771 Base-Backbone interact. energy: 4.558 local terms energy: -320.137876 where: bonds (distance) C4'-P energy: -56.518 bonds (distance) P-C4' energy: -57.447 flat angles C4'-P-C4' energy: -64.254 flat angles P-C4'-P energy: -48.150 tors. eta vs tors. theta energy: -93.769 Dist. restrs. and SS energy: 17.641 (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: 361 Temperature: 1.000000 Total energy: -1067.630636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.630636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.449116 (E_RNA) where: Base-Base interactions energy: -786.953 where: short stacking energy: -319.895 Base-Backbone interact. energy: 5.590 local terms energy: -303.086205 where: bonds (distance) C4'-P energy: -47.772 bonds (distance) P-C4' energy: -56.647 flat angles C4'-P-C4' energy: -71.473 flat angles P-C4'-P energy: -41.521 tors. eta vs tors. theta energy: -85.674 Dist. restrs. and SS energy: 16.818 (S_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: 361 Temperature: 1.050000 Total energy: -1042.985897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.985897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.535297 (E_RNA) where: Base-Base interactions energy: -755.523 where: short stacking energy: -311.027 Base-Backbone interact. energy: -0.334 local terms energy: -303.677610 where: bonds (distance) C4'-P energy: -53.306 bonds (distance) P-C4' energy: -50.476 flat angles C4'-P-C4' energy: -66.362 flat angles P-C4'-P energy: -41.036 tors. eta vs tors. theta energy: -92.497 Dist. restrs. and SS energy: 16.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -1036.729001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.729001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.622856 (E_RNA) where: Base-Base interactions energy: -770.711 where: short stacking energy: -306.610 Base-Backbone interact. energy: 5.241 local terms energy: -291.152969 where: bonds (distance) C4'-P energy: -40.013 bonds (distance) P-C4' energy: -56.698 flat angles C4'-P-C4' energy: -64.992 flat angles P-C4'-P energy: -41.242 tors. eta vs tors. theta energy: -88.207 Dist. restrs. and SS energy: 19.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -982.378410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.378410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.512650 (E_RNA) where: Base-Base interactions energy: -731.473 where: short stacking energy: -289.523 Base-Backbone interact. energy: 2.622 local terms energy: -273.661053 where: bonds (distance) C4'-P energy: -44.647 bonds (distance) P-C4' energy: -49.144 flat angles C4'-P-C4' energy: -55.295 flat angles P-C4'-P energy: -42.301 tors. eta vs tors. theta energy: -82.274 Dist. restrs. and SS energy: 20.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -1018.843401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.843401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.347303 (E_RNA) where: Base-Base interactions energy: -722.504 where: short stacking energy: -279.341 Base-Backbone interact. energy: -0.711 local terms energy: -310.132170 where: bonds (distance) C4'-P energy: -61.189 bonds (distance) P-C4' energy: -52.730 flat angles C4'-P-C4' energy: -61.050 flat angles P-C4'-P energy: -46.884 tors. eta vs tors. theta energy: -88.279 Dist. restrs. and SS energy: 14.504 (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: 9 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -922.858713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.858713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.640715 (E_RNA) where: Base-Base interactions energy: -693.312 where: short stacking energy: -278.520 Base-Backbone interact. energy: 5.017 local terms energy: -254.345819 where: bonds (distance) C4'-P energy: -34.000 bonds (distance) P-C4' energy: -49.792 flat angles C4'-P-C4' energy: -60.409 flat angles P-C4'-P energy: -27.981 tors. eta vs tors. theta energy: -82.164 Dist. restrs. and SS energy: 19.782 (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: 8 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -939.866348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.866348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.507203 (E_RNA) where: Base-Base interactions energy: -690.536 where: short stacking energy: -271.790 Base-Backbone interact. energy: -1.861 local terms energy: -261.109851 where: bonds (distance) C4'-P energy: -48.473 bonds (distance) P-C4' energy: -49.683 flat angles C4'-P-C4' energy: -55.130 flat angles P-C4'-P energy: -37.652 tors. eta vs tors. theta energy: -70.172 Dist. restrs. and SS energy: 13.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -859.060596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.060596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.426906 (E_RNA) where: Base-Base interactions energy: -657.571 where: short stacking energy: -245.211 Base-Backbone interact. energy: 5.516 local terms energy: -225.372438 where: bonds (distance) C4'-P energy: -45.833 bonds (distance) P-C4' energy: -54.541 flat angles C4'-P-C4' energy: -46.437 flat angles P-C4'-P energy: -23.970 tors. eta vs tors. theta energy: -54.591 Dist. restrs. and SS energy: 18.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -1115.153468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.153468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.612974 (E_RNA) where: Base-Base interactions energy: -808.543 where: short stacking energy: -320.708 Base-Backbone interact. energy: 4.920 local terms energy: -327.989502 where: bonds (distance) C4'-P energy: -55.809 bonds (distance) P-C4' energy: -54.687 flat angles C4'-P-C4' energy: -68.103 flat angles P-C4'-P energy: -52.184 tors. eta vs tors. theta energy: -97.207 Dist. restrs. and SS energy: 16.460 (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: 3 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -1099.129509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.129509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.205961 (E_RNA) where: Base-Base interactions energy: -798.690 where: short stacking energy: -318.224 Base-Backbone interact. energy: 1.963 local terms energy: -323.479326 where: bonds (distance) C4'-P energy: -55.004 bonds (distance) P-C4' energy: -65.935 flat angles C4'-P-C4' energy: -63.908 flat angles P-C4'-P energy: -47.160 tors. eta vs tors. theta energy: -91.472 Dist. restrs. and SS energy: 21.076 (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: 362 Temperature: 1.000000 Total energy: -1089.569582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.569582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.994881 (E_RNA) where: Base-Base interactions energy: -794.004 where: short stacking energy: -329.850 Base-Backbone interact. energy: -0.513 local terms energy: -312.477972 where: bonds (distance) C4'-P energy: -49.012 bonds (distance) P-C4' energy: -58.084 flat angles C4'-P-C4' energy: -70.585 flat angles P-C4'-P energy: -46.417 tors. eta vs tors. theta energy: -88.378 Dist. restrs. and SS energy: 17.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -1075.819143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.819143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.708723 (E_RNA) where: Base-Base interactions energy: -798.071 where: short stacking energy: -321.164 Base-Backbone interact. energy: -0.247 local terms energy: -294.391288 where: bonds (distance) C4'-P energy: -52.646 bonds (distance) P-C4' energy: -56.396 flat angles C4'-P-C4' energy: -58.219 flat angles P-C4'-P energy: -34.563 tors. eta vs tors. theta energy: -92.567 Dist. restrs. and SS energy: 16.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -1049.085921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.085921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.308937 (E_RNA) where: Base-Base interactions energy: -763.171 where: short stacking energy: -308.073 Base-Backbone interact. energy: 4.759 local terms energy: -311.897134 where: bonds (distance) C4'-P energy: -59.883 bonds (distance) P-C4' energy: -48.748 flat angles C4'-P-C4' energy: -62.642 flat angles P-C4'-P energy: -49.013 tors. eta vs tors. theta energy: -91.611 Dist. restrs. and SS energy: 21.223 (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: 10 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -1018.022111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.022111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.644544 (E_RNA) where: Base-Base interactions energy: -741.959 where: short stacking energy: -284.681 Base-Backbone interact. energy: 4.822 local terms energy: -301.508015 where: bonds (distance) C4'-P energy: -47.634 bonds (distance) P-C4' energy: -60.986 flat angles C4'-P-C4' energy: -63.306 flat angles P-C4'-P energy: -48.463 tors. eta vs tors. theta energy: -81.118 Dist. restrs. and SS energy: 20.622 (S_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: -992.569884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.569884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.328707 (E_RNA) where: Base-Base interactions energy: -735.019 where: short stacking energy: -289.658 Base-Backbone interact. energy: 2.485 local terms energy: -274.795366 where: bonds (distance) C4'-P energy: -45.774 bonds (distance) P-C4' energy: -52.298 flat angles C4'-P-C4' energy: -64.601 flat angles P-C4'-P energy: -26.761 tors. eta vs tors. theta energy: -85.361 Dist. restrs. and SS energy: 14.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -921.802613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.802613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.758481 (E_RNA) where: Base-Base interactions energy: -659.618 where: short stacking energy: -277.347 Base-Backbone interact. energy: 1.325 local terms energy: -277.466105 where: bonds (distance) C4'-P energy: -47.166 bonds (distance) P-C4' energy: -49.318 flat angles C4'-P-C4' energy: -57.065 flat angles P-C4'-P energy: -41.496 tors. eta vs tors. theta energy: -82.420 Dist. restrs. and SS energy: 13.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -906.185501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.185501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.261712 (E_RNA) where: Base-Base interactions energy: -677.694 where: short stacking energy: -252.975 Base-Backbone interact. energy: -0.273 local terms energy: -244.294457 where: bonds (distance) C4'-P energy: -37.220 bonds (distance) P-C4' energy: -50.443 flat angles C4'-P-C4' energy: -52.557 flat angles P-C4'-P energy: -34.309 tors. eta vs tors. theta energy: -69.764 Dist. restrs. and SS energy: 16.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -879.911800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.911800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.295014 (E_RNA) where: Base-Base interactions energy: -662.859 where: short stacking energy: -259.013 Base-Backbone interact. energy: 4.931 local terms energy: -245.367227 where: bonds (distance) C4'-P energy: -39.731 bonds (distance) P-C4' energy: -41.892 flat angles C4'-P-C4' energy: -52.938 flat angles P-C4'-P energy: -39.163 tors. eta vs tors. theta energy: -71.643 Dist. restrs. and SS energy: 23.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -1107.105188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.105188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.939238 (E_RNA) where: Base-Base interactions energy: -809.993 where: short stacking energy: -338.506 Base-Backbone interact. energy: 4.584 local terms energy: -317.530117 where: bonds (distance) C4'-P energy: -50.710 bonds (distance) P-C4' energy: -59.562 flat angles C4'-P-C4' energy: -67.134 flat angles P-C4'-P energy: -46.922 tors. eta vs tors. theta energy: -93.201 Dist. restrs. and SS energy: 15.834 (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: 1 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -1098.103303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.103303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.256146 (E_RNA) where: Base-Base interactions energy: -796.758 where: short stacking energy: -317.781 Base-Backbone interact. energy: 0.812 local terms energy: -318.310285 where: bonds (distance) C4'-P energy: -53.620 bonds (distance) P-C4' energy: -61.452 flat angles C4'-P-C4' energy: -65.350 flat angles P-C4'-P energy: -44.592 tors. eta vs tors. theta energy: -93.296 Dist. restrs. and SS energy: 16.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -1084.483907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.483907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.448564 (E_RNA) where: Base-Base interactions energy: -795.704 where: short stacking energy: -318.886 Base-Backbone interact. energy: 1.889 local terms energy: -312.633779 where: bonds (distance) C4'-P energy: -53.559 bonds (distance) P-C4' energy: -46.915 flat angles C4'-P-C4' energy: -67.581 flat angles P-C4'-P energy: -52.312 tors. eta vs tors. theta energy: -92.265 Dist. restrs. and SS energy: 21.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -1073.097271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.097271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.779206 (E_RNA) where: Base-Base interactions energy: -801.905 where: short stacking energy: -325.614 Base-Backbone interact. energy: -0.807 local terms energy: -288.067486 where: bonds (distance) C4'-P energy: -44.392 bonds (distance) P-C4' energy: -51.929 flat angles C4'-P-C4' energy: -66.205 flat angles P-C4'-P energy: -36.425 tors. eta vs tors. theta energy: -89.116 Dist. restrs. and SS energy: 17.682 (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: 363 Temperature: 1.100000 Total energy: -1051.174186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.174186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.318310 (E_RNA) where: Base-Base interactions energy: -769.642 where: short stacking energy: -309.943 Base-Backbone interact. energy: 5.621 local terms energy: -305.297060 where: bonds (distance) C4'-P energy: -43.890 bonds (distance) P-C4' energy: -55.132 flat angles C4'-P-C4' energy: -66.035 flat angles P-C4'-P energy: -45.631 tors. eta vs tors. theta energy: -94.609 Dist. restrs. and SS energy: 18.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -1002.681453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.681453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.089161 (E_RNA) where: Base-Base interactions energy: -759.097 where: short stacking energy: -303.724 Base-Backbone interact. energy: 4.406 local terms energy: -267.398590 where: bonds (distance) C4'-P energy: -40.558 bonds (distance) P-C4' energy: -44.762 flat angles C4'-P-C4' energy: -63.415 flat angles P-C4'-P energy: -38.420 tors. eta vs tors. theta energy: -80.243 Dist. restrs. and SS energy: 19.408 (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: 5 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -1007.512906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.512906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.783796 (E_RNA) where: Base-Base interactions energy: -739.690 where: short stacking energy: -292.429 Base-Backbone interact. energy: 3.069 local terms energy: -287.162749 where: bonds (distance) C4'-P energy: -48.843 bonds (distance) P-C4' energy: -48.637 flat angles C4'-P-C4' energy: -63.275 flat angles P-C4'-P energy: -40.465 tors. eta vs tors. theta energy: -85.942 Dist. restrs. and SS energy: 16.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -968.575389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.575389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.459107 (E_RNA) where: Base-Base interactions energy: -720.197 where: short stacking energy: -284.377 Base-Backbone interact. energy: 0.223 local terms energy: -266.484867 where: bonds (distance) C4'-P energy: -49.283 bonds (distance) P-C4' energy: -44.497 flat angles C4'-P-C4' energy: -56.480 flat angles P-C4'-P energy: -35.649 tors. eta vs tors. theta energy: -80.575 Dist. restrs. and SS energy: 17.884 (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: 8 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -887.629040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.629040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.768332 (E_RNA) where: Base-Base interactions energy: -688.606 where: short stacking energy: -255.432 Base-Backbone interact. energy: -0.485 local terms energy: -211.676679 where: bonds (distance) C4'-P energy: -37.154 bonds (distance) P-C4' energy: -38.093 flat angles C4'-P-C4' energy: -54.716 flat angles P-C4'-P energy: -21.164 tors. eta vs tors. theta energy: -60.549 Dist. restrs. and SS energy: 13.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -871.119181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.119181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.819384 (E_RNA) where: Base-Base interactions energy: -669.356 where: short stacking energy: -260.376 Base-Backbone interact. energy: 4.582 local terms energy: -224.045684 where: bonds (distance) C4'-P energy: -32.043 bonds (distance) P-C4' energy: -41.699 flat angles C4'-P-C4' energy: -53.171 flat angles P-C4'-P energy: -29.925 tors. eta vs tors. theta energy: -67.207 Dist. restrs. and SS energy: 17.700 (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: 7 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -1125.948083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.948083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.810319 (E_RNA) where: Base-Base interactions energy: -812.881 where: short stacking energy: -326.509 Base-Backbone interact. energy: 5.544 local terms energy: -334.473277 where: bonds (distance) C4'-P energy: -59.331 bonds (distance) P-C4' energy: -65.734 flat angles C4'-P-C4' energy: -64.134 flat angles P-C4'-P energy: -51.226 tors. eta vs tors. theta energy: -94.048 Dist. restrs. and SS energy: 15.862 (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: 1 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -1107.748650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.748650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.356334 (E_RNA) where: Base-Base interactions energy: -803.437 where: short stacking energy: -338.787 Base-Backbone interact. energy: -1.610 local terms energy: -316.309047 where: bonds (distance) C4'-P energy: -56.678 bonds (distance) P-C4' energy: -57.699 flat angles C4'-P-C4' energy: -67.264 flat angles P-C4'-P energy: -36.433 tors. eta vs tors. theta energy: -98.235 Dist. restrs. and SS energy: 13.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -1085.946594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.946594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.149133 (E_RNA) where: Base-Base interactions energy: -780.800 where: short stacking energy: -308.533 Base-Backbone interact. energy: -0.149 local terms energy: -325.200853 where: bonds (distance) C4'-P energy: -56.027 bonds (distance) P-C4' energy: -68.820 flat angles C4'-P-C4' energy: -65.210 flat angles P-C4'-P energy: -46.541 tors. eta vs tors. theta energy: -88.603 Dist. restrs. and SS energy: 20.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -1061.832980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.832980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.451077 (E_RNA) where: Base-Base interactions energy: -788.402 where: short stacking energy: -316.072 Base-Backbone interact. energy: 3.815 local terms energy: -292.864805 where: bonds (distance) C4'-P energy: -51.224 bonds (distance) P-C4' energy: -52.175 flat angles C4'-P-C4' energy: -55.923 flat angles P-C4'-P energy: -41.624 tors. eta vs tors. theta energy: -91.920 Dist. restrs. and SS energy: 15.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -1064.730465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.730465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.806313 (E_RNA) where: Base-Base interactions energy: -786.694 where: short stacking energy: -305.057 Base-Backbone interact. energy: 5.097 local terms energy: -301.209002 where: bonds (distance) C4'-P energy: -53.921 bonds (distance) P-C4' energy: -55.931 flat angles C4'-P-C4' energy: -63.014 flat angles P-C4'-P energy: -36.732 tors. eta vs tors. theta energy: -91.611 Dist. restrs. and SS energy: 18.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -1012.660159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.660159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.729592 (E_RNA) where: Base-Base interactions energy: -764.631 where: short stacking energy: -300.295 Base-Backbone interact. energy: 5.460 local terms energy: -275.559271 where: bonds (distance) C4'-P energy: -36.350 bonds (distance) P-C4' energy: -38.612 flat angles C4'-P-C4' energy: -62.469 flat angles P-C4'-P energy: -46.461 tors. eta vs tors. theta energy: -91.667 Dist. restrs. and SS energy: 22.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -976.906289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.906289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.746859 (E_RNA) where: Base-Base interactions energy: -722.371 where: short stacking energy: -280.871 Base-Backbone interact. energy: -0.557 local terms energy: -270.818698 where: bonds (distance) C4'-P energy: -44.833 bonds (distance) P-C4' energy: -47.775 flat angles C4'-P-C4' energy: -60.141 flat angles P-C4'-P energy: -36.678 tors. eta vs tors. theta energy: -81.391 Dist. restrs. and SS energy: 16.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -994.688624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.688624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.940335 (E_RNA) where: Base-Base interactions energy: -743.313 where: short stacking energy: -295.412 Base-Backbone interact. energy: -1.845 local terms energy: -264.782138 where: bonds (distance) C4'-P energy: -53.878 bonds (distance) P-C4' energy: -31.689 flat angles C4'-P-C4' energy: -53.878 flat angles P-C4'-P energy: -36.085 tors. eta vs tors. theta energy: -89.252 Dist. restrs. and SS energy: 15.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -890.495339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.495339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.471240 (E_RNA) where: Base-Base interactions energy: -672.087 where: short stacking energy: -243.072 Base-Backbone interact. energy: -0.608 local terms energy: -232.775916 where: bonds (distance) C4'-P energy: -43.924 bonds (distance) P-C4' energy: -40.458 flat angles C4'-P-C4' energy: -53.788 flat angles P-C4'-P energy: -33.221 tors. eta vs tors. theta energy: -61.385 Dist. restrs. and SS energy: 14.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -832.959255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.959255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.601689 (E_RNA) where: Base-Base interactions energy: -619.575 where: short stacking energy: -249.043 Base-Backbone interact. energy: -1.693 local terms energy: -234.333754 where: bonds (distance) C4'-P energy: -45.521 bonds (distance) P-C4' energy: -53.883 flat angles C4'-P-C4' energy: -37.383 flat angles P-C4'-P energy: -31.305 tors. eta vs tors. theta energy: -66.241 Dist. restrs. and SS energy: 22.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -1109.576009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.576009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.449215 (E_RNA) where: Base-Base interactions energy: -801.438 where: short stacking energy: -319.095 Base-Backbone interact. energy: 5.042 local terms energy: -327.053675 where: bonds (distance) C4'-P energy: -62.350 bonds (distance) P-C4' energy: -59.691 flat angles C4'-P-C4' energy: -65.357 flat angles P-C4'-P energy: -51.083 tors. eta vs tors. theta energy: -88.573 Dist. restrs. and SS energy: 13.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -1092.632482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.632482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.948089 (E_RNA) where: Base-Base interactions energy: -798.420 where: short stacking energy: -316.979 Base-Backbone interact. energy: -1.143 local terms energy: -308.384781 where: bonds (distance) C4'-P energy: -49.909 bonds (distance) P-C4' energy: -60.452 flat angles C4'-P-C4' energy: -65.038 flat angles P-C4'-P energy: -40.666 tors. eta vs tors. theta energy: -92.319 Dist. restrs. and SS energy: 15.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -1094.522354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.522354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.517224 (E_RNA) where: Base-Base interactions energy: -795.988 where: short stacking energy: -318.401 Base-Backbone interact. energy: -1.613 local terms energy: -318.916286 where: bonds (distance) C4'-P energy: -56.192 bonds (distance) P-C4' energy: -56.222 flat angles C4'-P-C4' energy: -61.835 flat angles P-C4'-P energy: -53.517 tors. eta vs tors. theta energy: -91.150 Dist. restrs. and SS energy: 21.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -1073.376450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.376450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.497805 (E_RNA) where: Base-Base interactions energy: -787.761 where: short stacking energy: -318.464 Base-Backbone interact. energy: 3.466 local terms energy: -310.202837 where: bonds (distance) C4'-P energy: -52.396 bonds (distance) P-C4' energy: -50.125 flat angles C4'-P-C4' energy: -68.291 flat angles P-C4'-P energy: -45.855 tors. eta vs tors. theta energy: -93.535 Dist. restrs. and SS energy: 21.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -1046.541755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.541755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.390348 (E_RNA) where: Base-Base interactions energy: -777.797 where: short stacking energy: -306.311 Base-Backbone interact. energy: 6.436 local terms energy: -290.029028 where: bonds (distance) C4'-P energy: -47.591 bonds (distance) P-C4' energy: -58.116 flat angles C4'-P-C4' energy: -63.068 flat angles P-C4'-P energy: -36.357 tors. eta vs tors. theta energy: -84.897 Dist. restrs. and SS energy: 14.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -1024.433202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.433202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.758090 (E_RNA) where: Base-Base interactions energy: -754.853 where: short stacking energy: -298.443 Base-Backbone interact. energy: -0.579 local terms energy: -284.326018 where: bonds (distance) C4'-P energy: -45.599 bonds (distance) P-C4' energy: -50.113 flat angles C4'-P-C4' energy: -61.163 flat angles P-C4'-P energy: -42.688 tors. eta vs tors. theta energy: -84.762 Dist. restrs. and SS energy: 15.325 (S_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: 365 Temperature: 1.200000 Total energy: -1004.065876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.065876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.787804 (E_RNA) where: Base-Base interactions energy: -741.733 where: short stacking energy: -294.611 Base-Backbone interact. energy: 4.716 local terms energy: -290.771069 where: bonds (distance) C4'-P energy: -64.285 bonds (distance) P-C4' energy: -41.339 flat angles C4'-P-C4' energy: -55.759 flat angles P-C4'-P energy: -37.476 tors. eta vs tors. theta energy: -91.911 Dist. restrs. and SS energy: 23.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -981.159605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.159605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.523737 (E_RNA) where: Base-Base interactions energy: -733.136 where: short stacking energy: -276.620 Base-Backbone interact. energy: -0.791 local terms energy: -263.596594 where: bonds (distance) C4'-P energy: -49.650 bonds (distance) P-C4' energy: -40.997 flat angles C4'-P-C4' energy: -62.207 flat angles P-C4'-P energy: -29.521 tors. eta vs tors. theta energy: -81.222 Dist. restrs. and SS energy: 16.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -912.529763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.529763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.101582 (E_RNA) where: Base-Base interactions energy: -682.160 where: short stacking energy: -264.940 Base-Backbone interact. energy: -0.361 local terms energy: -240.580407 where: bonds (distance) C4'-P energy: -34.985 bonds (distance) P-C4' energy: -37.217 flat angles C4'-P-C4' energy: -51.948 flat angles P-C4'-P energy: -41.051 tors. eta vs tors. theta energy: -75.380 Dist. restrs. and SS energy: 10.572 (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: 365 Temperature: 1.350000 Total energy: -831.085825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.085825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.090095 (E_RNA) where: Base-Base interactions energy: -629.389 where: short stacking energy: -243.418 Base-Backbone interact. energy: 2.874 local terms energy: -228.574246 where: bonds (distance) C4'-P energy: -45.518 bonds (distance) P-C4' energy: -37.543 flat angles C4'-P-C4' energy: -52.303 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -66.932 Dist. restrs. and SS energy: 24.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -1114.676018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.676018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.898328 (E_RNA) where: Base-Base interactions energy: -819.979 where: short stacking energy: -327.538 Base-Backbone interact. energy: 1.001 local terms energy: -310.919755 where: bonds (distance) C4'-P energy: -40.254 bonds (distance) P-C4' energy: -62.271 flat angles C4'-P-C4' energy: -66.420 flat angles P-C4'-P energy: -44.982 tors. eta vs tors. theta energy: -96.992 Dist. restrs. and SS energy: 15.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -1083.672144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.672144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.230083 (E_RNA) where: Base-Base interactions energy: -804.773 where: short stacking energy: -322.913 Base-Backbone interact. energy: 7.055 local terms energy: -300.512507 where: bonds (distance) C4'-P energy: -49.166 bonds (distance) P-C4' energy: -54.660 flat angles C4'-P-C4' energy: -65.694 flat angles P-C4'-P energy: -45.827 tors. eta vs tors. theta energy: -85.166 Dist. restrs. and SS energy: 14.558 (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: 2 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -1069.407593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.407593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.899002 (E_RNA) where: Base-Base interactions energy: -792.326 where: short stacking energy: -312.766 Base-Backbone interact. energy: 15.601 local terms energy: -316.173371 where: bonds (distance) C4'-P energy: -51.483 bonds (distance) P-C4' energy: -59.918 flat angles C4'-P-C4' energy: -68.464 flat angles P-C4'-P energy: -48.369 tors. eta vs tors. theta energy: -87.938 Dist. restrs. and SS energy: 23.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -1072.768291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.768291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.681373 (E_RNA) where: Base-Base interactions energy: -802.106 where: short stacking energy: -322.100 Base-Backbone interact. energy: 4.446 local terms energy: -296.021327 where: bonds (distance) C4'-P energy: -44.646 bonds (distance) P-C4' energy: -51.259 flat angles C4'-P-C4' energy: -65.604 flat angles P-C4'-P energy: -44.377 tors. eta vs tors. theta energy: -90.135 Dist. restrs. and SS energy: 20.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -1057.751825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.751825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.935969 (E_RNA) where: Base-Base interactions energy: -768.200 where: short stacking energy: -313.976 Base-Backbone interact. energy: -0.279 local terms energy: -306.456851 where: bonds (distance) C4'-P energy: -59.529 bonds (distance) P-C4' energy: -54.699 flat angles C4'-P-C4' energy: -63.860 flat angles P-C4'-P energy: -36.530 tors. eta vs tors. theta energy: -91.838 Dist. restrs. and SS energy: 17.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -995.760824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.760824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.799740 (E_RNA) where: Base-Base interactions energy: -727.036 where: short stacking energy: -289.299 Base-Backbone interact. energy: 1.656 local terms energy: -286.419789 where: bonds (distance) C4'-P energy: -44.653 bonds (distance) P-C4' energy: -52.603 flat angles C4'-P-C4' energy: -61.114 flat angles P-C4'-P energy: -45.572 tors. eta vs tors. theta energy: -82.478 Dist. restrs. and SS energy: 16.039 (S_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: 366 Temperature: 1.200000 Total energy: -970.864105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.864105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.545766 (E_RNA) where: Base-Base interactions energy: -696.422 where: short stacking energy: -280.745 Base-Backbone interact. energy: -1.800 local terms energy: -285.323782 where: bonds (distance) C4'-P energy: -61.073 bonds (distance) P-C4' energy: -48.029 flat angles C4'-P-C4' energy: -59.450 flat angles P-C4'-P energy: -37.312 tors. eta vs tors. theta energy: -79.460 Dist. restrs. and SS energy: 12.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -961.644977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.644977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.549190 (E_RNA) where: Base-Base interactions energy: -706.108 where: short stacking energy: -279.196 Base-Backbone interact. energy: 4.665 local terms energy: -278.105403 where: bonds (distance) C4'-P energy: -48.258 bonds (distance) P-C4' energy: -46.256 flat angles C4'-P-C4' energy: -58.246 flat angles P-C4'-P energy: -41.769 tors. eta vs tors. theta energy: -83.576 Dist. restrs. and SS energy: 17.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -934.209980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.209980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.516642 (E_RNA) where: Base-Base interactions energy: -692.633 where: short stacking energy: -264.549 Base-Backbone interact. energy: -1.306 local terms energy: -255.577748 where: bonds (distance) C4'-P energy: -47.357 bonds (distance) P-C4' energy: -46.419 flat angles C4'-P-C4' energy: -53.318 flat angles P-C4'-P energy: -30.154 tors. eta vs tors. theta energy: -78.330 Dist. restrs. and SS energy: 15.307 (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: 4 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -858.235531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.235531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.181443 (E_RNA) where: Base-Base interactions energy: -635.839 where: short stacking energy: -254.522 Base-Backbone interact. energy: -0.096 local terms energy: -240.246812 where: bonds (distance) C4'-P energy: -47.370 bonds (distance) P-C4' energy: -42.034 flat angles C4'-P-C4' energy: -49.942 flat angles P-C4'-P energy: -33.778 tors. eta vs tors. theta energy: -67.122 Dist. restrs. and SS energy: 17.946 (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: 1 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -1111.875981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.875981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.087243 (E_RNA) where: Base-Base interactions energy: -812.971 where: short stacking energy: -332.202 Base-Backbone interact. energy: 1.058 local terms energy: -315.174091 where: bonds (distance) C4'-P energy: -53.273 bonds (distance) P-C4' energy: -56.470 flat angles C4'-P-C4' energy: -60.956 flat angles P-C4'-P energy: -47.843 tors. eta vs tors. theta energy: -96.632 Dist. restrs. and SS energy: 15.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -1101.538796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.538796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.419370 (E_RNA) where: Base-Base interactions energy: -816.410 where: short stacking energy: -331.777 Base-Backbone interact. energy: 9.090 local terms energy: -314.099264 where: bonds (distance) C4'-P energy: -52.779 bonds (distance) P-C4' energy: -60.490 flat angles C4'-P-C4' energy: -61.457 flat angles P-C4'-P energy: -45.118 tors. eta vs tors. theta energy: -94.255 Dist. restrs. and SS energy: 19.881 (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: 7 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -1084.611810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.611810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.160676 (E_RNA) where: Base-Base interactions energy: -804.629 where: short stacking energy: -321.780 Base-Backbone interact. energy: 6.634 local terms energy: -304.165689 where: bonds (distance) C4'-P energy: -57.718 bonds (distance) P-C4' energy: -49.041 flat angles C4'-P-C4' energy: -62.900 flat angles P-C4'-P energy: -44.299 tors. eta vs tors. theta energy: -90.208 Dist. restrs. and SS energy: 17.549 (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: 9 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -1089.750604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.750604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.205917 (E_RNA) where: Base-Base interactions energy: -801.253 where: short stacking energy: -320.617 Base-Backbone interact. energy: -0.257 local terms energy: -304.695820 where: bonds (distance) C4'-P energy: -53.529 bonds (distance) P-C4' energy: -59.031 flat angles C4'-P-C4' energy: -62.593 flat angles P-C4'-P energy: -37.317 tors. eta vs tors. theta energy: -92.225 Dist. restrs. and SS energy: 16.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -1038.662704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.662704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.066264 (E_RNA) where: Base-Base interactions energy: -766.885 where: short stacking energy: -304.443 Base-Backbone interact. energy: 2.306 local terms energy: -293.487394 where: bonds (distance) C4'-P energy: -44.243 bonds (distance) P-C4' energy: -57.845 flat angles C4'-P-C4' energy: -64.440 flat angles P-C4'-P energy: -39.940 tors. eta vs tors. theta energy: -87.020 Dist. restrs. and SS energy: 19.404 (S_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: 367 Temperature: 1.150000 Total energy: -977.354617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.354617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.586630 (E_RNA) where: Base-Base interactions energy: -706.910 where: short stacking energy: -280.180 Base-Backbone interact. energy: -0.266 local terms energy: -286.410870 where: bonds (distance) C4'-P energy: -52.308 bonds (distance) P-C4' energy: -53.074 flat angles C4'-P-C4' energy: -60.421 flat angles P-C4'-P energy: -37.917 tors. eta vs tors. theta energy: -82.691 Dist. restrs. and SS energy: 16.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -992.832867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.832867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.356426 (E_RNA) where: Base-Base interactions energy: -737.125 where: short stacking energy: -292.584 Base-Backbone interact. energy: -1.391 local terms energy: -267.839910 where: bonds (distance) C4'-P energy: -42.303 bonds (distance) P-C4' energy: -44.669 flat angles C4'-P-C4' energy: -58.088 flat angles P-C4'-P energy: -42.243 tors. eta vs tors. theta energy: -80.536 Dist. restrs. and SS energy: 13.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -961.325981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.325981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.007666 (E_RNA) where: Base-Base interactions energy: -704.089 where: short stacking energy: -272.828 Base-Backbone interact. energy: 5.720 local terms energy: -282.639404 where: bonds (distance) C4'-P energy: -50.977 bonds (distance) P-C4' energy: -56.141 flat angles C4'-P-C4' energy: -51.274 flat angles P-C4'-P energy: -37.396 tors. eta vs tors. theta energy: -86.851 Dist. restrs. and SS energy: 19.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -971.222059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.222059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.212257 (E_RNA) where: Base-Base interactions energy: -719.476 where: short stacking energy: -283.159 Base-Backbone interact. energy: 4.138 local terms energy: -274.874274 where: bonds (distance) C4'-P energy: -42.274 bonds (distance) P-C4' energy: -54.570 flat angles C4'-P-C4' energy: -57.251 flat angles P-C4'-P energy: -45.273 tors. eta vs tors. theta energy: -75.506 Dist. restrs. and SS energy: 18.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -883.233544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.233544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.072495 (E_RNA) where: Base-Base interactions energy: -648.615 where: short stacking energy: -258.475 Base-Backbone interact. energy: 0.331 local terms energy: -253.788811 where: bonds (distance) C4'-P energy: -41.667 bonds (distance) P-C4' energy: -56.849 flat angles C4'-P-C4' energy: -55.345 flat angles P-C4'-P energy: -29.922 tors. eta vs tors. theta energy: -70.005 Dist. restrs. and SS energy: 18.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -1126.391585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.391585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.606971 (E_RNA) where: Base-Base interactions energy: -825.181 where: short stacking energy: -336.121 Base-Backbone interact. energy: 5.142 local terms energy: -327.567818 where: bonds (distance) C4'-P energy: -56.122 bonds (distance) P-C4' energy: -61.758 flat angles C4'-P-C4' energy: -66.509 flat angles P-C4'-P energy: -50.758 tors. eta vs tors. theta energy: -92.421 Dist. restrs. and SS energy: 21.215 (S_DIST_RNA) chem. 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: -1086.297673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.297673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.707507 (E_RNA) where: Base-Base interactions energy: -795.873 where: short stacking energy: -319.554 Base-Backbone interact. energy: 0.849 local terms energy: -307.683784 where: bonds (distance) C4'-P energy: -56.144 bonds (distance) P-C4' energy: -61.295 flat angles C4'-P-C4' energy: -63.159 flat angles P-C4'-P energy: -41.083 tors. eta vs tors. theta energy: -86.002 Dist. restrs. and SS energy: 16.410 (S_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: 368 Temperature: 1.000000 Total energy: -1094.993295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.993295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.497233 (E_RNA) where: Base-Base interactions energy: -803.136 where: short stacking energy: -317.780 Base-Backbone interact. energy: 5.638 local terms energy: -311.998688 where: bonds (distance) C4'-P energy: -56.361 bonds (distance) P-C4' energy: -49.871 flat angles C4'-P-C4' energy: -65.493 flat angles P-C4'-P energy: -47.977 tors. eta vs tors. theta energy: -92.296 Dist. restrs. and SS energy: 14.504 (S_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: -1072.057843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.057843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.986335 (E_RNA) where: Base-Base interactions energy: -798.875 where: short stacking energy: -325.680 Base-Backbone interact. energy: 1.226 local terms energy: -293.337917 where: bonds (distance) C4'-P energy: -56.672 bonds (distance) P-C4' energy: -48.939 flat angles C4'-P-C4' energy: -55.637 flat angles P-C4'-P energy: -38.855 tors. eta vs tors. theta energy: -93.235 Dist. restrs. and SS energy: 18.928 (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: 3 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -1066.040316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.040316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.357921 (E_RNA) where: Base-Base interactions energy: -762.741 where: short stacking energy: -312.301 Base-Backbone interact. energy: -0.167 local terms energy: -322.449885 where: bonds (distance) C4'-P energy: -50.993 bonds (distance) P-C4' energy: -61.358 flat angles C4'-P-C4' energy: -67.419 flat angles P-C4'-P energy: -49.417 tors. eta vs tors. theta energy: -93.263 Dist. restrs. and SS energy: 19.318 (S_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: 368 Temperature: 1.150000 Total energy: -991.430770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.430770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.171144 (E_RNA) where: Base-Base interactions energy: -720.061 where: short stacking energy: -290.498 Base-Backbone interact. energy: 2.084 local terms energy: -290.194339 where: bonds (distance) C4'-P energy: -42.947 bonds (distance) P-C4' energy: -55.654 flat angles C4'-P-C4' energy: -70.024 flat angles P-C4'-P energy: -41.650 tors. eta vs tors. theta energy: -79.920 Dist. restrs. and SS energy: 16.740 (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: 6 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -999.285245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.285245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.059568 (E_RNA) where: Base-Base interactions energy: -745.575 where: short stacking energy: -292.613 Base-Backbone interact. energy: 5.310 local terms energy: -273.794331 where: bonds (distance) C4'-P energy: -47.154 bonds (distance) P-C4' energy: -52.507 flat angles C4'-P-C4' energy: -59.257 flat angles P-C4'-P energy: -30.686 tors. eta vs tors. theta energy: -84.191 Dist. restrs. and SS energy: 14.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -918.887023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.887023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.789246 (E_RNA) where: Base-Base interactions energy: -688.620 where: short stacking energy: -273.430 Base-Backbone interact. energy: -0.927 local terms energy: -252.241661 where: bonds (distance) C4'-P energy: -46.629 bonds (distance) P-C4' energy: -39.054 flat angles C4'-P-C4' energy: -49.412 flat angles P-C4'-P energy: -34.934 tors. eta vs tors. theta energy: -82.213 Dist. restrs. and SS energy: 22.902 (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: 4 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -938.747336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.747336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.271808 (E_RNA) where: Base-Base interactions energy: -691.335 where: short stacking energy: -273.512 Base-Backbone interact. energy: -0.111 local terms energy: -266.826211 where: bonds (distance) C4'-P energy: -42.992 bonds (distance) P-C4' energy: -49.965 flat angles C4'-P-C4' energy: -59.806 flat angles P-C4'-P energy: -30.928 tors. eta vs tors. theta energy: -83.136 Dist. restrs. and SS energy: 19.524 (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: 8 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -919.567507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.567507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.751141 (E_RNA) where: Base-Base interactions energy: -688.045 where: short stacking energy: -269.475 Base-Backbone interact. energy: 2.791 local terms energy: -250.497878 where: bonds (distance) C4'-P energy: -53.489 bonds (distance) P-C4' energy: -36.356 flat angles C4'-P-C4' energy: -56.157 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -78.535 Dist. restrs. and SS energy: 16.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -1125.035406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.035406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.609375 (E_RNA) where: Base-Base interactions energy: -829.896 where: short stacking energy: -334.746 Base-Backbone interact. energy: -1.440 local terms energy: -316.273378 where: bonds (distance) C4'-P energy: -51.231 bonds (distance) P-C4' energy: -55.738 flat angles C4'-P-C4' energy: -66.820 flat angles P-C4'-P energy: -48.449 tors. eta vs tors. theta energy: -94.036 Dist. restrs. and SS energy: 22.574 (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: 1 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -1111.536782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.536782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.899814 (E_RNA) where: Base-Base interactions energy: -812.890 where: short stacking energy: -332.947 Base-Backbone interact. energy: 0.116 local terms energy: -313.125880 where: bonds (distance) C4'-P energy: -52.135 bonds (distance) P-C4' energy: -55.992 flat angles C4'-P-C4' energy: -64.597 flat angles P-C4'-P energy: -46.549 tors. eta vs tors. theta energy: -93.853 Dist. restrs. and SS energy: 14.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -1085.497924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.497924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.730696 (E_RNA) where: Base-Base interactions energy: -799.022 where: short stacking energy: -321.733 Base-Backbone interact. energy: 5.081 local terms energy: -305.790436 where: bonds (distance) C4'-P energy: -53.494 bonds (distance) P-C4' energy: -50.719 flat angles C4'-P-C4' energy: -65.018 flat angles P-C4'-P energy: -47.901 tors. eta vs tors. theta energy: -88.658 Dist. restrs. and SS energy: 14.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -1046.162398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.162398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.330808 (E_RNA) where: Base-Base interactions energy: -777.527 where: short stacking energy: -316.346 Base-Backbone interact. energy: -0.246 local terms energy: -286.557026 where: bonds (distance) C4'-P energy: -53.186 bonds (distance) P-C4' energy: -44.323 flat angles C4'-P-C4' energy: -66.194 flat angles P-C4'-P energy: -34.817 tors. eta vs tors. theta energy: -88.036 Dist. restrs. and SS energy: 18.168 (S_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: -1032.266091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.266091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.812545 (E_RNA) where: Base-Base interactions energy: -767.471 where: short stacking energy: -298.961 Base-Backbone interact. energy: 0.888 local terms energy: -284.229408 where: bonds (distance) C4'-P energy: -53.026 bonds (distance) P-C4' energy: -53.152 flat angles C4'-P-C4' energy: -56.635 flat angles P-C4'-P energy: -37.301 tors. eta vs tors. theta energy: -84.116 Dist. restrs. and SS energy: 18.546 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -1045.640049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.640049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.597040 (E_RNA) where: Base-Base interactions energy: -772.552 where: short stacking energy: -309.473 Base-Backbone interact. energy: 4.435 local terms energy: -293.479337 where: bonds (distance) C4'-P energy: -52.444 bonds (distance) P-C4' energy: -48.058 flat angles C4'-P-C4' energy: -55.574 flat angles P-C4'-P energy: -46.788 tors. eta vs tors. theta energy: -90.616 Dist. restrs. and SS energy: 15.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -983.899959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.899959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.622094 (E_RNA) where: Base-Base interactions energy: -720.279 where: short stacking energy: -277.975 Base-Backbone interact. energy: 4.707 local terms energy: -282.049841 where: bonds (distance) C4'-P energy: -56.417 bonds (distance) P-C4' energy: -53.460 flat angles C4'-P-C4' energy: -57.340 flat angles P-C4'-P energy: -34.864 tors. eta vs tors. theta energy: -79.969 Dist. restrs. and SS energy: 13.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -969.504466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.504466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.200100 (E_RNA) where: Base-Base interactions energy: -717.539 where: short stacking energy: -284.808 Base-Backbone interact. energy: 2.733 local terms energy: -278.394053 where: bonds (distance) C4'-P energy: -46.640 bonds (distance) P-C4' energy: -58.831 flat angles C4'-P-C4' energy: -45.576 flat angles P-C4'-P energy: -44.084 tors. eta vs tors. theta energy: -83.263 Dist. restrs. and SS energy: 23.696 (S_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: 369 Temperature: 1.300000 Total energy: -923.105194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.105194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.760796 (E_RNA) where: Base-Base interactions energy: -706.144 where: short stacking energy: -269.576 Base-Backbone interact. energy: -0.752 local terms energy: -237.864863 where: bonds (distance) C4'-P energy: -46.498 bonds (distance) P-C4' energy: -35.680 flat angles C4'-P-C4' energy: -52.113 flat angles P-C4'-P energy: -22.051 tors. eta vs tors. theta energy: -81.524 Dist. restrs. and SS energy: 21.656 (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: 8 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -899.721204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.721204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.383524 (E_RNA) where: Base-Base interactions energy: -682.162 where: short stacking energy: -257.435 Base-Backbone interact. energy: -0.626 local terms energy: -233.595536 where: bonds (distance) C4'-P energy: -44.822 bonds (distance) P-C4' energy: -47.679 flat angles C4'-P-C4' energy: -48.638 flat angles P-C4'-P energy: -20.590 tors. eta vs tors. theta energy: -71.867 Dist. restrs. and SS energy: 16.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -1132.096972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.096972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.727034 (E_RNA) where: Base-Base interactions energy: -825.870 where: short stacking energy: -326.066 Base-Backbone interact. energy: 4.044 local terms energy: -332.900291 where: bonds (distance) C4'-P energy: -58.589 bonds (distance) P-C4' energy: -64.872 flat angles C4'-P-C4' energy: -67.641 flat angles P-C4'-P energy: -48.533 tors. eta vs tors. theta energy: -93.265 Dist. restrs. and SS energy: 22.630 (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: 1 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -1102.470535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.470535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.390647 (E_RNA) where: Base-Base interactions energy: -794.397 where: short stacking energy: -325.185 Base-Backbone interact. energy: -1.350 local terms energy: -321.643390 where: bonds (distance) C4'-P energy: -53.913 bonds (distance) P-C4' energy: -60.910 flat angles C4'-P-C4' energy: -70.174 flat angles P-C4'-P energy: -40.498 tors. eta vs tors. theta energy: -96.148 Dist. restrs. and SS energy: 14.920 (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: 9 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -1094.675864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.675864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.040136 (E_RNA) where: Base-Base interactions energy: -791.103 where: short stacking energy: -314.665 Base-Backbone interact. energy: -0.464 local terms energy: -319.473314 where: bonds (distance) C4'-P energy: -63.160 bonds (distance) P-C4' energy: -55.800 flat angles C4'-P-C4' energy: -65.341 flat angles P-C4'-P energy: -48.200 tors. eta vs tors. theta energy: -86.973 Dist. restrs. and SS energy: 16.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -1056.457316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.457316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.619855 (E_RNA) where: Base-Base interactions energy: -771.658 where: short stacking energy: -306.772 Base-Backbone interact. energy: 4.663 local terms energy: -309.625239 where: bonds (distance) C4'-P energy: -55.962 bonds (distance) P-C4' energy: -54.845 flat angles C4'-P-C4' energy: -67.214 flat angles P-C4'-P energy: -43.641 tors. eta vs tors. theta energy: -87.963 Dist. restrs. and SS energy: 20.163 (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: 3 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -1038.535772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.535772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.191778 (E_RNA) where: Base-Base interactions energy: -774.228 where: short stacking energy: -313.705 Base-Backbone interact. energy: 4.880 local terms energy: -288.843801 where: bonds (distance) C4'-P energy: -48.647 bonds (distance) P-C4' energy: -48.998 flat angles C4'-P-C4' energy: -55.184 flat angles P-C4'-P energy: -43.139 tors. eta vs tors. theta energy: -92.876 Dist. restrs. and SS energy: 19.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -1020.908875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.908875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.932681 (E_RNA) where: Base-Base interactions energy: -743.175 where: short stacking energy: -302.706 Base-Backbone interact. energy: -0.650 local terms energy: -293.107734 where: bonds (distance) C4'-P energy: -52.867 bonds (distance) P-C4' energy: -55.253 flat angles C4'-P-C4' energy: -61.041 flat angles P-C4'-P energy: -31.750 tors. eta vs tors. theta energy: -92.198 Dist. restrs. and SS energy: 16.024 (S_DIST_RNA) chem. 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: -959.414145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.414145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.894807 (E_RNA) where: Base-Base interactions energy: -718.594 where: short stacking energy: -273.611 Base-Backbone interact. energy: 0.842 local terms energy: -264.143003 where: bonds (distance) C4'-P energy: -49.318 bonds (distance) P-C4' energy: -53.793 flat angles C4'-P-C4' energy: -52.662 flat angles P-C4'-P energy: -33.045 tors. eta vs tors. theta energy: -75.324 Dist. restrs. and SS energy: 22.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -950.453147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.453147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.223058 (E_RNA) where: Base-Base interactions energy: -713.775 where: short stacking energy: -271.595 Base-Backbone interact. energy: 5.948 local terms energy: -256.396246 where: bonds (distance) C4'-P energy: -37.575 bonds (distance) P-C4' energy: -44.096 flat angles C4'-P-C4' energy: -60.402 flat angles P-C4'-P energy: -41.256 tors. eta vs tors. theta energy: -73.067 Dist. restrs. and SS energy: 13.770 (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: 10 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -918.820525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.820525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.838664 (E_RNA) where: Base-Base interactions energy: -686.963 where: short stacking energy: -277.800 Base-Backbone interact. energy: 3.587 local terms energy: -256.463357 where: bonds (distance) C4'-P energy: -45.764 bonds (distance) P-C4' energy: -44.746 flat angles C4'-P-C4' energy: -51.246 flat angles P-C4'-P energy: -28.728 tors. eta vs tors. theta energy: -85.980 Dist. restrs. and SS energy: 21.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -876.284080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.284080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.096790 (E_RNA) where: Base-Base interactions energy: -635.960 where: short stacking energy: -242.559 Base-Backbone interact. energy: 3.926 local terms energy: -258.062874 where: bonds (distance) C4'-P energy: -48.539 bonds (distance) P-C4' energy: -58.128 flat angles C4'-P-C4' energy: -48.350 flat angles P-C4'-P energy: -37.900 tors. eta vs tors. theta energy: -65.144 Dist. restrs. and SS energy: 13.813 (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: 2 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -1123.681359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.681359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.750185 (E_RNA) where: Base-Base interactions energy: -818.091 where: short stacking energy: -335.723 Base-Backbone interact. energy: 2.507 local terms energy: -329.165618 where: bonds (distance) C4'-P energy: -57.435 bonds (distance) P-C4' energy: -58.935 flat angles C4'-P-C4' energy: -72.019 flat angles P-C4'-P energy: -46.501 tors. eta vs tors. theta energy: -94.275 Dist. restrs. and SS energy: 21.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -1099.143018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.143018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.635610 (E_RNA) where: Base-Base interactions energy: -811.936 where: short stacking energy: -329.669 Base-Backbone interact. energy: -0.019 local terms energy: -301.680465 where: bonds (distance) C4'-P energy: -49.197 bonds (distance) P-C4' energy: -47.600 flat angles C4'-P-C4' energy: -63.512 flat angles P-C4'-P energy: -44.121 tors. eta vs tors. theta energy: -97.250 Dist. restrs. and SS energy: 14.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -1081.203052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.203052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.280567 (E_RNA) where: Base-Base interactions energy: -782.454 where: short stacking energy: -323.129 Base-Backbone interact. energy: 1.705 local terms energy: -317.531043 where: bonds (distance) C4'-P energy: -52.687 bonds (distance) P-C4' energy: -59.424 flat angles C4'-P-C4' energy: -66.534 flat angles P-C4'-P energy: -46.237 tors. eta vs tors. theta energy: -92.648 Dist. restrs. and SS energy: 17.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -1050.857876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.857876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.871404 (E_RNA) where: Base-Base interactions energy: -783.749 where: short stacking energy: -314.130 Base-Backbone interact. energy: -0.382 local terms energy: -287.740232 where: bonds (distance) C4'-P energy: -45.210 bonds (distance) P-C4' energy: -53.075 flat angles C4'-P-C4' energy: -62.169 flat angles P-C4'-P energy: -39.948 tors. eta vs tors. theta energy: -87.338 Dist. restrs. and SS energy: 21.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -1036.586593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.586593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.282940 (E_RNA) where: Base-Base interactions energy: -762.658 where: short stacking energy: -300.887 Base-Backbone interact. energy: 8.762 local terms energy: -297.386648 where: bonds (distance) C4'-P energy: -56.407 bonds (distance) P-C4' energy: -52.075 flat angles C4'-P-C4' energy: -59.890 flat angles P-C4'-P energy: -42.803 tors. eta vs tors. theta energy: -86.213 Dist. restrs. and SS energy: 14.696 (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: 4 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -1009.595166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.595166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.525572 (E_RNA) where: Base-Base interactions energy: -733.279 where: short stacking energy: -293.322 Base-Backbone interact. energy: -1.013 local terms energy: -296.233776 where: bonds (distance) C4'-P energy: -49.806 bonds (distance) P-C4' energy: -61.134 flat angles C4'-P-C4' energy: -53.843 flat angles P-C4'-P energy: -39.949 tors. eta vs tors. theta energy: -91.501 Dist. restrs. and SS energy: 20.930 (S_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: 371 Temperature: 1.200000 Total energy: -999.076239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.076239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.322357 (E_RNA) where: Base-Base interactions energy: -733.453 where: short stacking energy: -277.481 Base-Backbone interact. energy: 7.641 local terms energy: -287.509808 where: bonds (distance) C4'-P energy: -60.387 bonds (distance) P-C4' energy: -48.800 flat angles C4'-P-C4' energy: -57.552 flat angles P-C4'-P energy: -35.650 tors. eta vs tors. theta energy: -85.121 Dist. restrs. and SS energy: 14.246 (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: 371 Temperature: 1.250000 Total energy: -946.844365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.844365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.553085 (E_RNA) where: Base-Base interactions energy: -723.182 where: short stacking energy: -290.400 Base-Backbone interact. energy: 5.594 local terms energy: -248.965407 where: bonds (distance) C4'-P energy: -34.662 bonds (distance) P-C4' energy: -44.462 flat angles C4'-P-C4' energy: -49.177 flat angles P-C4'-P energy: -43.256 tors. eta vs tors. theta energy: -77.408 Dist. restrs. and SS energy: 19.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -963.782378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.782378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.270614 (E_RNA) where: Base-Base interactions energy: -699.290 where: short stacking energy: -273.100 Base-Backbone interact. energy: 4.145 local terms energy: -282.125418 where: bonds (distance) C4'-P energy: -56.938 bonds (distance) P-C4' energy: -49.091 flat angles C4'-P-C4' energy: -59.090 flat angles P-C4'-P energy: -39.799 tors. eta vs tors. theta energy: -77.208 Dist. restrs. and SS energy: 13.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -876.695732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.695732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.914730 (E_RNA) where: Base-Base interactions energy: -656.943 where: short stacking energy: -260.220 Base-Backbone interact. energy: 8.220 local terms energy: -240.191608 where: bonds (distance) C4'-P energy: -48.873 bonds (distance) P-C4' energy: -39.430 flat angles C4'-P-C4' energy: -49.246 flat angles P-C4'-P energy: -38.107 tors. eta vs tors. theta energy: -64.535 Dist. restrs. and SS energy: 12.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -1115.431822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.431822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.093725 (E_RNA) where: Base-Base interactions energy: -803.378 where: short stacking energy: -322.649 Base-Backbone interact. energy: -0.488 local terms energy: -328.227556 where: bonds (distance) C4'-P energy: -61.239 bonds (distance) P-C4' energy: -51.737 flat angles C4'-P-C4' energy: -67.299 flat angles P-C4'-P energy: -51.631 tors. eta vs tors. theta energy: -96.322 Dist. restrs. and SS energy: 16.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -1097.801382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.801382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.434287 (E_RNA) where: Base-Base interactions energy: -805.638 where: short stacking energy: -315.913 Base-Backbone interact. energy: 4.601 local terms energy: -320.396926 where: bonds (distance) C4'-P energy: -59.201 bonds (distance) P-C4' energy: -56.316 flat angles C4'-P-C4' energy: -57.982 flat angles P-C4'-P energy: -55.815 tors. eta vs tors. theta energy: -91.083 Dist. restrs. and SS energy: 23.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -1094.526121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.526121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.664889 (E_RNA) where: Base-Base interactions energy: -801.241 where: short stacking energy: -325.476 Base-Backbone interact. energy: -1.350 local terms energy: -313.074291 where: bonds (distance) C4'-P energy: -51.715 bonds (distance) P-C4' energy: -54.352 flat angles C4'-P-C4' energy: -67.288 flat angles P-C4'-P energy: -47.413 tors. eta vs tors. theta energy: -92.305 Dist. restrs. and SS energy: 21.139 (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: 9 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -1062.052093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.052093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.807563 (E_RNA) where: Base-Base interactions energy: -784.253 where: short stacking energy: -308.801 Base-Backbone interact. energy: 0.385 local terms energy: -294.940217 where: bonds (distance) C4'-P energy: -57.573 bonds (distance) P-C4' energy: -41.693 flat angles C4'-P-C4' energy: -62.507 flat angles P-C4'-P energy: -44.514 tors. eta vs tors. theta energy: -88.654 Dist. restrs. and SS energy: 16.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -1020.647100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.647100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.037744 (E_RNA) where: Base-Base interactions energy: -762.913 where: short stacking energy: -299.732 Base-Backbone interact. energy: -1.305 local terms energy: -281.820112 where: bonds (distance) C4'-P energy: -54.990 bonds (distance) P-C4' energy: -49.835 flat angles C4'-P-C4' energy: -64.854 flat angles P-C4'-P energy: -33.642 tors. eta vs tors. theta energy: -78.499 Dist. restrs. and SS energy: 25.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -982.972470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.972470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.998121 (E_RNA) where: Base-Base interactions energy: -731.686 where: short stacking energy: -285.231 Base-Backbone interact. energy: 6.341 local terms energy: -272.652769 where: bonds (distance) C4'-P energy: -47.915 bonds (distance) P-C4' energy: -46.021 flat angles C4'-P-C4' energy: -55.245 flat angles P-C4'-P energy: -39.517 tors. eta vs tors. theta energy: -83.955 Dist. restrs. and SS energy: 15.026 (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: 372 Temperature: 1.200000 Total energy: -1006.492294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.492294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.276241 (E_RNA) where: Base-Base interactions energy: -759.851 where: short stacking energy: -305.784 Base-Backbone interact. energy: -0.289 local terms energy: -262.136085 where: bonds (distance) C4'-P energy: -43.574 bonds (distance) P-C4' energy: -42.570 flat angles C4'-P-C4' energy: -55.704 flat angles P-C4'-P energy: -35.855 tors. eta vs tors. theta energy: -84.433 Dist. restrs. and SS energy: 15.784 (S_DIST_RNA) chem. 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: -978.895943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.895943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.812311 (E_RNA) where: Base-Base interactions energy: -729.620 where: short stacking energy: -283.551 Base-Backbone interact. energy: 5.628 local terms energy: -278.820741 where: bonds (distance) C4'-P energy: -45.495 bonds (distance) P-C4' energy: -51.111 flat angles C4'-P-C4' energy: -60.049 flat angles P-C4'-P energy: -42.328 tors. eta vs tors. theta energy: -79.837 Dist. restrs. and SS energy: 23.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -929.392187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.392187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.788885 (E_RNA) where: Base-Base interactions energy: -682.697 where: short stacking energy: -270.284 Base-Backbone interact. energy: 5.839 local terms energy: -266.931477 where: bonds (distance) C4'-P energy: -40.252 bonds (distance) P-C4' energy: -52.185 flat angles C4'-P-C4' energy: -54.844 flat angles P-C4'-P energy: -49.342 tors. eta vs tors. theta energy: -70.309 Dist. restrs. and SS energy: 14.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -894.078664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.078664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.305240 (E_RNA) where: Base-Base interactions energy: -660.152 where: short stacking energy: -244.559 Base-Backbone interact. energy: 2.637 local terms energy: -251.790556 where: bonds (distance) C4'-P energy: -50.070 bonds (distance) P-C4' energy: -46.773 flat angles C4'-P-C4' energy: -55.473 flat angles P-C4'-P energy: -29.923 tors. eta vs tors. theta energy: -69.551 Dist. restrs. and SS energy: 15.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -1111.117411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.117411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.660008 (E_RNA) where: Base-Base interactions energy: -806.920 where: short stacking energy: -322.536 Base-Backbone interact. energy: 4.600 local terms energy: -324.340447 where: bonds (distance) C4'-P energy: -55.562 bonds (distance) P-C4' energy: -68.110 flat angles C4'-P-C4' energy: -64.382 flat angles P-C4'-P energy: -46.408 tors. eta vs tors. theta energy: -89.879 Dist. restrs. and SS energy: 15.543 (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: 373 Temperature: 0.950000 Total energy: -1108.614300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.614300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.033948 (E_RNA) where: Base-Base interactions energy: -806.201 where: short stacking energy: -332.095 Base-Backbone interact. energy: 4.618 local terms energy: -327.450633 where: bonds (distance) C4'-P energy: -55.429 bonds (distance) P-C4' energy: -58.160 flat angles C4'-P-C4' energy: -70.863 flat angles P-C4'-P energy: -49.412 tors. eta vs tors. theta energy: -93.587 Dist. restrs. and SS energy: 20.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -1082.595793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.595793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.727738 (E_RNA) where: Base-Base interactions energy: -817.558 where: short stacking energy: -319.519 Base-Backbone interact. energy: -1.246 local terms energy: -280.923183 where: bonds (distance) C4'-P energy: -50.740 bonds (distance) P-C4' energy: -50.155 flat angles C4'-P-C4' energy: -56.870 flat angles P-C4'-P energy: -37.280 tors. eta vs tors. theta energy: -85.878 Dist. restrs. and SS energy: 17.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -1055.214157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.214157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.838780 (E_RNA) where: Base-Base interactions energy: -757.261 where: short stacking energy: -297.837 Base-Backbone interact. energy: 0.296 local terms energy: -310.873297 where: bonds (distance) C4'-P energy: -58.376 bonds (distance) P-C4' energy: -59.935 flat angles C4'-P-C4' energy: -66.366 flat angles P-C4'-P energy: -38.709 tors. eta vs tors. theta energy: -87.488 Dist. restrs. and SS energy: 12.625 (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: 4 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -1015.460382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.460382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.122995 (E_RNA) where: Base-Base interactions energy: -753.680 where: short stacking energy: -293.781 Base-Backbone interact. energy: 7.103 local terms energy: -289.545910 where: bonds (distance) C4'-P energy: -54.566 bonds (distance) P-C4' energy: -52.949 flat angles C4'-P-C4' energy: -63.131 flat angles P-C4'-P energy: -33.842 tors. eta vs tors. theta energy: -85.058 Dist. restrs. and SS energy: 20.663 (S_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: 373 Temperature: 1.150000 Total energy: -1005.385383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.385383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.441691 (E_RNA) where: Base-Base interactions energy: -755.723 where: short stacking energy: -293.997 Base-Backbone interact. energy: 1.641 local terms energy: -267.359231 where: bonds (distance) C4'-P energy: -45.620 bonds (distance) P-C4' energy: -43.169 flat angles C4'-P-C4' energy: -61.635 flat angles P-C4'-P energy: -35.312 tors. eta vs tors. theta energy: -81.623 Dist. restrs. and SS energy: 16.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -985.362939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.362939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.341918 (E_RNA) where: Base-Base interactions energy: -739.221 where: short stacking energy: -281.004 Base-Backbone interact. energy: 4.809 local terms energy: -268.929320 where: bonds (distance) C4'-P energy: -48.098 bonds (distance) P-C4' energy: -43.781 flat angles C4'-P-C4' energy: -55.652 flat angles P-C4'-P energy: -44.192 tors. eta vs tors. theta energy: -77.207 Dist. restrs. and SS energy: 17.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -923.131689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.131689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.152327 (E_RNA) where: Base-Base interactions energy: -682.307 where: short stacking energy: -276.618 Base-Backbone interact. energy: 2.497 local terms energy: -263.342099 where: bonds (distance) C4'-P energy: -41.201 bonds (distance) P-C4' energy: -49.827 flat angles C4'-P-C4' energy: -55.104 flat angles P-C4'-P energy: -43.089 tors. eta vs tors. theta energy: -74.120 Dist. restrs. and SS energy: 20.021 (S_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: -938.503577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.503577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.894604 (E_RNA) where: Base-Base interactions energy: -688.632 where: short stacking energy: -283.851 Base-Backbone interact. energy: 4.854 local terms energy: -273.116471 where: bonds (distance) C4'-P energy: -55.052 bonds (distance) P-C4' energy: -49.179 flat angles C4'-P-C4' energy: -57.080 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -85.924 Dist. restrs. and SS energy: 18.391 (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: 8 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -901.147310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.147310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.565330 (E_RNA) where: Base-Base interactions energy: -670.964 where: short stacking energy: -254.016 Base-Backbone interact. energy: 5.488 local terms energy: -255.089220 where: bonds (distance) C4'-P energy: -52.882 bonds (distance) P-C4' energy: -48.539 flat angles C4'-P-C4' energy: -45.811 flat angles P-C4'-P energy: -36.210 tors. eta vs tors. theta energy: -71.647 Dist. restrs. and SS energy: 19.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -1124.102953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.102953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.145664 (E_RNA) where: Base-Base interactions energy: -809.863 where: short stacking energy: -321.888 Base-Backbone interact. energy: 0.186 local terms energy: -334.468529 where: bonds (distance) C4'-P energy: -62.248 bonds (distance) P-C4' energy: -58.407 flat angles C4'-P-C4' energy: -69.017 flat angles P-C4'-P energy: -52.170 tors. eta vs tors. theta energy: -92.626 Dist. restrs. and SS energy: 20.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -1089.162494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.162494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.021748 (E_RNA) where: Base-Base interactions energy: -779.904 where: short stacking energy: -330.831 Base-Backbone interact. energy: 2.188 local terms energy: -326.306318 where: bonds (distance) C4'-P energy: -58.634 bonds (distance) P-C4' energy: -58.437 flat angles C4'-P-C4' energy: -65.547 flat angles P-C4'-P energy: -49.543 tors. eta vs tors. theta energy: -94.146 Dist. restrs. and SS energy: 14.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -1083.433168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.433168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.309623 (E_RNA) where: Base-Base interactions energy: -795.191 where: short stacking energy: -316.940 Base-Backbone interact. energy: -0.443 local terms energy: -305.675256 where: bonds (distance) C4'-P energy: -58.170 bonds (distance) P-C4' energy: -51.185 flat angles C4'-P-C4' energy: -58.133 flat angles P-C4'-P energy: -47.214 tors. eta vs tors. theta energy: -90.974 Dist. restrs. and SS energy: 17.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -1036.725106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.725106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.321939 (E_RNA) where: Base-Base interactions energy: -759.995 where: short stacking energy: -311.518 Base-Backbone interact. energy: 1.754 local terms energy: -293.080710 where: bonds (distance) C4'-P energy: -52.919 bonds (distance) P-C4' energy: -49.023 flat angles C4'-P-C4' energy: -64.579 flat angles P-C4'-P energy: -40.042 tors. eta vs tors. theta energy: -86.518 Dist. restrs. and SS energy: 14.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -1024.354993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.354993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.565029 (E_RNA) where: Base-Base interactions energy: -759.910 where: short stacking energy: -309.852 Base-Backbone interact. energy: -0.884 local terms energy: -277.770709 where: bonds (distance) C4'-P energy: -39.110 bonds (distance) P-C4' energy: -50.504 flat angles C4'-P-C4' energy: -60.401 flat angles P-C4'-P energy: -44.903 tors. eta vs tors. theta energy: -82.853 Dist. restrs. and SS energy: 14.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -999.913018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.913018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.759932 (E_RNA) where: Base-Base interactions energy: -736.017 where: short stacking energy: -294.870 Base-Backbone interact. energy: 2.091 local terms energy: -282.834228 where: bonds (distance) C4'-P energy: -47.398 bonds (distance) P-C4' energy: -53.364 flat angles C4'-P-C4' energy: -62.177 flat angles P-C4'-P energy: -33.456 tors. eta vs tors. theta energy: -86.438 Dist. restrs. and SS energy: 16.847 (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: 7 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -982.718015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.718015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.498253 (E_RNA) where: Base-Base interactions energy: -739.019 where: short stacking energy: -275.470 Base-Backbone interact. energy: 3.976 local terms energy: -263.455390 where: bonds (distance) C4'-P energy: -42.046 bonds (distance) P-C4' energy: -50.297 flat angles C4'-P-C4' energy: -59.383 flat angles P-C4'-P energy: -31.005 tors. eta vs tors. theta energy: -80.724 Dist. restrs. and SS energy: 15.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -936.463215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.463215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.709297 (E_RNA) where: Base-Base interactions energy: -694.246 where: short stacking energy: -277.780 Base-Backbone interact. energy: 1.689 local terms energy: -260.152205 where: bonds (distance) C4'-P energy: -42.121 bonds (distance) P-C4' energy: -47.376 flat angles C4'-P-C4' energy: -57.533 flat angles P-C4'-P energy: -29.335 tors. eta vs tors. theta energy: -83.788 Dist. restrs. and SS energy: 16.246 (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: 8 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -898.509227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.509227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.342079 (E_RNA) where: Base-Base interactions energy: -664.124 where: short stacking energy: -262.247 Base-Backbone interact. energy: 2.607 local terms energy: -253.825350 where: bonds (distance) C4'-P energy: -45.656 bonds (distance) P-C4' energy: -57.361 flat angles C4'-P-C4' energy: -48.511 flat angles P-C4'-P energy: -35.107 tors. eta vs tors. theta energy: -67.191 Dist. restrs. and SS energy: 16.833 (S_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: 374 Temperature: 1.350000 Total energy: -905.650254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.650254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.719303 (E_RNA) where: Base-Base interactions energy: -674.001 where: short stacking energy: -266.225 Base-Backbone interact. energy: -1.331 local terms energy: -249.386525 where: bonds (distance) C4'-P energy: -51.588 bonds (distance) P-C4' energy: -51.173 flat angles C4'-P-C4' energy: -49.258 flat angles P-C4'-P energy: -29.743 tors. eta vs tors. theta energy: -67.625 Dist. restrs. and SS energy: 19.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -1127.702075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.702075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.064886 (E_RNA) where: Base-Base interactions energy: -803.853 where: short stacking energy: -316.061 Base-Backbone interact. energy: -2.058 local terms energy: -343.154757 where: bonds (distance) C4'-P energy: -57.516 bonds (distance) P-C4' energy: -62.165 flat angles C4'-P-C4' energy: -68.303 flat angles P-C4'-P energy: -58.828 tors. eta vs tors. theta energy: -96.343 Dist. restrs. and SS energy: 21.363 (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: 2 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -1085.077297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.077297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.898066 (E_RNA) where: Base-Base interactions energy: -795.225 where: short stacking energy: -308.554 Base-Backbone interact. energy: -1.607 local terms energy: -309.066574 where: bonds (distance) C4'-P energy: -48.622 bonds (distance) P-C4' energy: -60.725 flat angles C4'-P-C4' energy: -66.853 flat angles P-C4'-P energy: -42.394 tors. eta vs tors. theta energy: -90.472 Dist. restrs. and SS energy: 20.821 (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: 1 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -1088.166447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.166447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.823562 (E_RNA) where: Base-Base interactions energy: -796.275 where: short stacking energy: -325.290 Base-Backbone interact. energy: -0.316 local terms energy: -307.232573 where: bonds (distance) C4'-P energy: -55.247 bonds (distance) P-C4' energy: -53.124 flat angles C4'-P-C4' energy: -65.420 flat angles P-C4'-P energy: -38.569 tors. eta vs tors. theta energy: -94.873 Dist. restrs. and SS energy: 15.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -1059.155992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.155992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.256610 (E_RNA) where: Base-Base interactions energy: -779.827 where: short stacking energy: -318.468 Base-Backbone interact. energy: 0.207 local terms energy: -293.636999 where: bonds (distance) C4'-P energy: -51.933 bonds (distance) P-C4' energy: -48.368 flat angles C4'-P-C4' energy: -61.605 flat angles P-C4'-P energy: -43.620 tors. eta vs tors. theta energy: -88.111 Dist. restrs. and SS energy: 14.101 (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: 9 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -1032.890647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.890647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.022387 (E_RNA) where: Base-Base interactions energy: -751.348 where: short stacking energy: -311.544 Base-Backbone interact. energy: -0.116 local terms energy: -294.558295 where: bonds (distance) C4'-P energy: -43.177 bonds (distance) P-C4' energy: -52.259 flat angles C4'-P-C4' energy: -61.713 flat angles P-C4'-P energy: -40.359 tors. eta vs tors. theta energy: -97.050 Dist. restrs. and SS energy: 13.132 (S_DIST_RNA) chem. 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: -1015.991488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.991488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.933657 (E_RNA) where: Base-Base interactions energy: -741.003 where: short stacking energy: -305.997 Base-Backbone interact. energy: 3.142 local terms energy: -293.072731 where: bonds (distance) C4'-P energy: -50.342 bonds (distance) P-C4' energy: -51.557 flat angles C4'-P-C4' energy: -61.292 flat angles P-C4'-P energy: -38.177 tors. eta vs tors. theta energy: -91.704 Dist. restrs. and SS energy: 14.942 (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: 7 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -989.056972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.056972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.489657 (E_RNA) where: Base-Base interactions energy: -737.433 where: short stacking energy: -296.099 Base-Backbone interact. energy: 4.510 local terms energy: -270.567147 where: bonds (distance) C4'-P energy: -41.887 bonds (distance) P-C4' energy: -57.363 flat angles C4'-P-C4' energy: -56.678 flat angles P-C4'-P energy: -36.741 tors. eta vs tors. theta energy: -77.898 Dist. restrs. and SS energy: 14.433 (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: 8 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -945.462467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.462467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.749613 (E_RNA) where: Base-Base interactions energy: -701.330 where: short stacking energy: -261.410 Base-Backbone interact. energy: 9.836 local terms energy: -268.255834 where: bonds (distance) C4'-P energy: -50.562 bonds (distance) P-C4' energy: -52.717 flat angles C4'-P-C4' energy: -55.234 flat angles P-C4'-P energy: -44.899 tors. eta vs tors. theta energy: -64.844 Dist. restrs. and SS energy: 14.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -900.580518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.580518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.516780 (E_RNA) where: Base-Base interactions energy: -663.052 where: short stacking energy: -251.473 Base-Backbone interact. energy: 3.018 local terms energy: -252.482690 where: bonds (distance) C4'-P energy: -50.533 bonds (distance) P-C4' energy: -37.929 flat angles C4'-P-C4' energy: -60.486 flat angles P-C4'-P energy: -28.068 tors. eta vs tors. theta energy: -75.465 Dist. restrs. and SS energy: 11.936 (S_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: 375 Temperature: 1.350000 Total energy: -908.202436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.202436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.307187 (E_RNA) where: Base-Base interactions energy: -696.897 where: short stacking energy: -259.950 Base-Backbone interact. energy: 6.532 local terms energy: -236.941807 where: bonds (distance) C4'-P energy: -42.989 bonds (distance) P-C4' energy: -45.174 flat angles C4'-P-C4' energy: -43.585 flat angles P-C4'-P energy: -38.755 tors. eta vs tors. theta energy: -66.439 Dist. restrs. and SS energy: 19.105 (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: 2 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -1106.784873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.784873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.288256 (E_RNA) where: Base-Base interactions energy: -806.638 where: short stacking energy: -334.684 Base-Backbone interact. energy: -1.689 local terms energy: -319.960853 where: bonds (distance) C4'-P energy: -55.757 bonds (distance) P-C4' energy: -59.797 flat angles C4'-P-C4' energy: -66.074 flat angles P-C4'-P energy: -45.969 tors. eta vs tors. theta energy: -92.363 Dist. restrs. and SS energy: 21.503 (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: 3 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -1101.376177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.376177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.037789 (E_RNA) where: Base-Base interactions energy: -797.508 where: short stacking energy: -324.027 Base-Backbone interact. energy: 5.196 local terms energy: -328.725971 where: bonds (distance) C4'-P energy: -63.659 bonds (distance) P-C4' energy: -62.877 flat angles C4'-P-C4' energy: -61.903 flat angles P-C4'-P energy: -47.537 tors. eta vs tors. theta energy: -92.750 Dist. restrs. and SS energy: 19.662 (S_DIST_RNA) chem. 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: -1092.467548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.467548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.960922 (E_RNA) where: Base-Base interactions energy: -796.608 where: short stacking energy: -322.551 Base-Backbone interact. energy: 7.426 local terms energy: -317.779687 where: bonds (distance) C4'-P energy: -59.012 bonds (distance) P-C4' energy: -55.177 flat angles C4'-P-C4' energy: -67.581 flat angles P-C4'-P energy: -45.237 tors. eta vs tors. theta energy: -90.773 Dist. restrs. and SS energy: 14.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -1062.135118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.135118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.941480 (E_RNA) where: Base-Base interactions energy: -752.958 where: short stacking energy: -314.782 Base-Backbone interact. energy: -0.165 local terms energy: -326.818792 where: bonds (distance) C4'-P energy: -63.808 bonds (distance) P-C4' energy: -60.171 flat angles C4'-P-C4' energy: -68.507 flat angles P-C4'-P energy: -45.319 tors. eta vs tors. theta energy: -89.015 Dist. restrs. and SS energy: 17.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -1062.562603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.562603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.419052 (E_RNA) where: Base-Base interactions energy: -784.257 where: short stacking energy: -326.661 Base-Backbone interact. energy: 2.571 local terms energy: -302.732852 where: bonds (distance) C4'-P energy: -47.748 bonds (distance) P-C4' energy: -48.740 flat angles C4'-P-C4' energy: -64.456 flat angles P-C4'-P energy: -48.160 tors. eta vs tors. theta energy: -93.629 Dist. restrs. and SS energy: 21.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -996.150990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.150990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.085567 (E_RNA) where: Base-Base interactions energy: -724.135 where: short stacking energy: -294.661 Base-Backbone interact. energy: -0.711 local terms energy: -288.238874 where: bonds (distance) C4'-P energy: -46.280 bonds (distance) P-C4' energy: -55.571 flat angles C4'-P-C4' energy: -66.357 flat angles P-C4'-P energy: -31.464 tors. eta vs tors. theta energy: -88.566 Dist. restrs. and SS energy: 16.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -967.567941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.567941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.162023 (E_RNA) where: Base-Base interactions energy: -723.454 where: short stacking energy: -279.009 Base-Backbone interact. energy: -1.545 local terms energy: -258.163209 where: bonds (distance) C4'-P energy: -36.273 bonds (distance) P-C4' energy: -47.284 flat angles C4'-P-C4' energy: -57.789 flat angles P-C4'-P energy: -36.759 tors. eta vs tors. theta energy: -80.058 Dist. restrs. and SS energy: 15.594 (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: 7 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -978.360044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.360044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.434145 (E_RNA) where: Base-Base interactions energy: -722.812 where: short stacking energy: -299.038 Base-Backbone interact. energy: 4.147 local terms energy: -273.768856 where: bonds (distance) C4'-P energy: -45.904 bonds (distance) P-C4' energy: -46.745 flat angles C4'-P-C4' energy: -58.432 flat angles P-C4'-P energy: -41.759 tors. eta vs tors. theta energy: -80.928 Dist. restrs. and SS energy: 14.074 (S_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: 376 Temperature: 1.300000 Total energy: -931.604923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.604923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.843980 (E_RNA) where: Base-Base interactions energy: -673.644 where: short stacking energy: -259.628 Base-Backbone interact. energy: 7.290 local terms energy: -285.489969 where: bonds (distance) C4'-P energy: -47.574 bonds (distance) P-C4' energy: -60.343 flat angles C4'-P-C4' energy: -54.490 flat angles P-C4'-P energy: -45.785 tors. eta vs tors. theta energy: -77.298 Dist. restrs. and SS energy: 20.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -875.260592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.260592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.497721 (E_RNA) where: Base-Base interactions energy: -662.350 where: short stacking energy: -255.100 Base-Backbone interact. energy: -1.699 local terms energy: -223.449109 where: bonds (distance) C4'-P energy: -41.608 bonds (distance) P-C4' energy: -36.190 flat angles C4'-P-C4' energy: -43.044 flat angles P-C4'-P energy: -31.860 tors. eta vs tors. theta energy: -70.748 Dist. restrs. and SS energy: 12.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -1118.032197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.032197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.122461 (E_RNA) where: Base-Base interactions energy: -806.537 where: short stacking energy: -333.798 Base-Backbone interact. energy: 1.342 local terms energy: -334.927485 where: bonds (distance) C4'-P energy: -63.345 bonds (distance) P-C4' energy: -59.032 flat angles C4'-P-C4' energy: -71.059 flat angles P-C4'-P energy: -43.568 tors. eta vs tors. theta energy: -97.923 Dist. restrs. and SS energy: 22.090 (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: 3 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -1093.671809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.671809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.681016 (E_RNA) where: Base-Base interactions energy: -802.965 where: short stacking energy: -331.153 Base-Backbone interact. energy: 1.158 local terms energy: -311.873105 where: bonds (distance) C4'-P energy: -52.816 bonds (distance) P-C4' energy: -56.078 flat angles C4'-P-C4' energy: -67.745 flat angles P-C4'-P energy: -42.184 tors. eta vs tors. theta energy: -93.050 Dist. restrs. and SS energy: 20.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -1078.526087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.526087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.535163 (E_RNA) where: Base-Base interactions energy: -765.844 where: short stacking energy: -319.313 Base-Backbone interact. energy: -0.044 local terms energy: -325.646786 where: bonds (distance) C4'-P energy: -53.471 bonds (distance) P-C4' energy: -63.907 flat angles C4'-P-C4' energy: -71.055 flat angles P-C4'-P energy: -44.397 tors. eta vs tors. theta energy: -92.816 Dist. restrs. and SS energy: 13.009 (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: 6 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -1073.178159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.178159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.904042 (E_RNA) where: Base-Base interactions energy: -779.823 where: short stacking energy: -309.709 Base-Backbone interact. energy: 1.380 local terms energy: -311.461073 where: bonds (distance) C4'-P energy: -54.401 bonds (distance) P-C4' energy: -52.866 flat angles C4'-P-C4' energy: -64.473 flat angles P-C4'-P energy: -49.838 tors. eta vs tors. theta energy: -89.884 Dist. restrs. and SS energy: 16.726 (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: 4 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -1041.210936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.210936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.430649 (E_RNA) where: Base-Base interactions energy: -779.761 where: short stacking energy: -317.832 Base-Backbone interact. energy: 1.439 local terms energy: -281.108540 where: bonds (distance) C4'-P energy: -41.263 bonds (distance) P-C4' energy: -48.208 flat angles C4'-P-C4' energy: -67.481 flat angles P-C4'-P energy: -39.989 tors. eta vs tors. theta energy: -84.167 Dist. restrs. and SS energy: 18.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -1013.434744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.434744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.915472 (E_RNA) where: Base-Base interactions energy: -749.479 where: short stacking energy: -307.863 Base-Backbone interact. energy: 1.381 local terms energy: -280.817793 where: bonds (distance) C4'-P energy: -46.083 bonds (distance) P-C4' energy: -41.315 flat angles C4'-P-C4' energy: -62.997 flat angles P-C4'-P energy: -43.662 tors. eta vs tors. theta energy: -86.761 Dist. restrs. and SS energy: 15.481 (S_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: 377 Temperature: 1.200000 Total energy: -1008.451425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.451425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.585157 (E_RNA) where: Base-Base interactions energy: -739.727 where: short stacking energy: -279.844 Base-Backbone interact. energy: 5.646 local terms energy: -290.503725 where: bonds (distance) C4'-P energy: -48.833 bonds (distance) P-C4' energy: -49.259 flat angles C4'-P-C4' energy: -64.320 flat angles P-C4'-P energy: -41.240 tors. eta vs tors. theta energy: -86.851 Dist. restrs. and SS energy: 16.134 (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: 7 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -972.297298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.297298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.800144 (E_RNA) where: Base-Base interactions energy: -722.036 where: short stacking energy: -291.146 Base-Backbone interact. energy: 9.591 local terms energy: -277.355164 where: bonds (distance) C4'-P energy: -54.924 bonds (distance) P-C4' energy: -48.770 flat angles C4'-P-C4' energy: -57.215 flat angles P-C4'-P energy: -39.544 tors. eta vs tors. theta energy: -76.904 Dist. restrs. and SS energy: 17.503 (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: 10 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -962.107495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.107495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.606836 (E_RNA) where: Base-Base interactions energy: -739.452 where: short stacking energy: -285.445 Base-Backbone interact. energy: 7.557 local terms energy: -250.712422 where: bonds (distance) C4'-P energy: -28.209 bonds (distance) P-C4' energy: -37.839 flat angles C4'-P-C4' energy: -56.673 flat angles P-C4'-P energy: -39.594 tors. eta vs tors. theta energy: -88.396 Dist. restrs. and SS energy: 20.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -879.182573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.182573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.324908 (E_RNA) where: Base-Base interactions energy: -644.069 where: short stacking energy: -259.328 Base-Backbone interact. energy: -0.804 local terms energy: -252.452108 where: bonds (distance) C4'-P energy: -56.269 bonds (distance) P-C4' energy: -46.909 flat angles C4'-P-C4' energy: -50.847 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -72.405 Dist. restrs. and SS energy: 18.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -1118.096213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.096213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.761492 (E_RNA) where: Base-Base interactions energy: -801.819 where: short stacking energy: -322.126 Base-Backbone interact. energy: 3.880 local terms energy: -338.822391 where: bonds (distance) C4'-P energy: -55.780 bonds (distance) P-C4' energy: -63.573 flat angles C4'-P-C4' energy: -70.003 flat angles P-C4'-P energy: -52.525 tors. eta vs tors. theta energy: -96.941 Dist. restrs. and SS energy: 18.665 (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: 2 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -1093.804038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.804038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.814939 (E_RNA) where: Base-Base interactions energy: -803.731 where: short stacking energy: -318.666 Base-Backbone interact. energy: 2.830 local terms energy: -312.913846 where: bonds (distance) C4'-P energy: -50.567 bonds (distance) P-C4' energy: -60.738 flat angles C4'-P-C4' energy: -67.236 flat angles P-C4'-P energy: -43.786 tors. eta vs tors. theta energy: -90.587 Dist. restrs. and SS energy: 20.011 (S_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: 378 Temperature: 1.000000 Total energy: -1076.849262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.849262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.589893 (E_RNA) where: Base-Base interactions energy: -778.544 where: short stacking energy: -315.126 Base-Backbone interact. energy: -1.651 local terms energy: -311.395009 where: bonds (distance) C4'-P energy: -61.343 bonds (distance) P-C4' energy: -49.899 flat angles C4'-P-C4' energy: -71.827 flat angles P-C4'-P energy: -43.194 tors. eta vs tors. theta energy: -85.131 Dist. restrs. and SS energy: 14.741 (S_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: 378 Temperature: 1.050000 Total energy: -1077.893380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.893380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.367240 (E_RNA) where: Base-Base interactions energy: -777.425 where: short stacking energy: -311.766 Base-Backbone interact. energy: 6.314 local terms energy: -322.255836 where: bonds (distance) C4'-P energy: -62.821 bonds (distance) P-C4' energy: -52.980 flat angles C4'-P-C4' energy: -64.559 flat angles P-C4'-P energy: -45.718 tors. eta vs tors. theta energy: -96.177 Dist. restrs. and SS energy: 15.474 (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: 8 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -1039.072834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.072834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.950725 (E_RNA) where: Base-Base interactions energy: -756.040 where: short stacking energy: -302.356 Base-Backbone interact. energy: 0.811 local terms energy: -294.722332 where: bonds (distance) C4'-P energy: -61.472 bonds (distance) P-C4' energy: -59.191 flat angles C4'-P-C4' energy: -55.811 flat angles P-C4'-P energy: -33.281 tors. eta vs tors. theta energy: -84.968 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: 6, replica: 4 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -1017.900852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.900852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.895823 (E_RNA) where: Base-Base interactions energy: -745.821 where: short stacking energy: -294.525 Base-Backbone interact. energy: -0.991 local terms energy: -290.083637 where: bonds (distance) C4'-P energy: -42.378 bonds (distance) P-C4' energy: -56.065 flat angles C4'-P-C4' energy: -65.553 flat angles P-C4'-P energy: -42.167 tors. eta vs tors. theta energy: -83.920 Dist. restrs. and SS energy: 18.995 (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: 378 Temperature: 1.200000 Total energy: -997.628160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.628160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.023316 (E_RNA) where: Base-Base interactions energy: -716.249 where: short stacking energy: -293.093 Base-Backbone interact. energy: -1.096 local terms energy: -291.679083 where: bonds (distance) C4'-P energy: -54.074 bonds (distance) P-C4' energy: -55.822 flat angles C4'-P-C4' energy: -63.272 flat angles P-C4'-P energy: -32.743 tors. eta vs tors. theta energy: -85.768 Dist. restrs. and SS energy: 11.395 (S_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: -956.839311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.839311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.789448 (E_RNA) where: Base-Base interactions energy: -717.872 where: short stacking energy: -299.131 Base-Backbone interact. energy: 6.051 local terms energy: -264.968310 where: bonds (distance) C4'-P energy: -47.360 bonds (distance) P-C4' energy: -45.116 flat angles C4'-P-C4' energy: -54.647 flat angles P-C4'-P energy: -30.002 tors. eta vs tors. theta energy: -87.843 Dist. restrs. and SS energy: 19.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -914.930179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.930179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.037701 (E_RNA) where: Base-Base interactions energy: -676.723 where: short stacking energy: -248.256 Base-Backbone interact. energy: 3.816 local terms energy: -256.130756 where: bonds (distance) C4'-P energy: -48.309 bonds (distance) P-C4' energy: -53.410 flat angles C4'-P-C4' energy: -56.768 flat angles P-C4'-P energy: -32.411 tors. eta vs tors. theta energy: -65.232 Dist. restrs. and SS energy: 14.108 (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: 10 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -945.946602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.946602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.859395 (E_RNA) where: Base-Base interactions energy: -728.613 where: short stacking energy: -286.771 Base-Backbone interact. energy: 6.339 local terms energy: -246.585756 where: bonds (distance) C4'-P energy: -43.041 bonds (distance) P-C4' energy: -47.565 flat angles C4'-P-C4' energy: -58.195 flat angles P-C4'-P energy: -21.657 tors. eta vs tors. theta energy: -76.128 Dist. restrs. and SS energy: 22.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -1122.699927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.699927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.992090 (E_RNA) where: Base-Base interactions energy: -826.709 where: short stacking energy: -329.904 Base-Backbone interact. energy: 4.638 local terms energy: -319.920706 where: bonds (distance) C4'-P energy: -58.323 bonds (distance) P-C4' energy: -57.856 flat angles C4'-P-C4' energy: -63.614 flat angles P-C4'-P energy: -50.205 tors. eta vs tors. theta energy: -89.923 Dist. restrs. and SS energy: 19.292 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -1078.358531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.358531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.101700 (E_RNA) where: Base-Base interactions energy: -780.798 where: short stacking energy: -310.011 Base-Backbone interact. energy: -0.172 local terms energy: -312.131602 where: bonds (distance) C4'-P energy: -65.427 bonds (distance) P-C4' energy: -51.475 flat angles C4'-P-C4' energy: -61.162 flat angles P-C4'-P energy: -45.696 tors. eta vs tors. theta energy: -88.372 Dist. restrs. and SS energy: 14.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -1070.060146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.060146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.323104 (E_RNA) where: Base-Base interactions energy: -792.328 where: short stacking energy: -316.307 Base-Backbone interact. energy: -0.128 local terms energy: -300.867530 where: bonds (distance) C4'-P energy: -41.778 bonds (distance) P-C4' energy: -49.291 flat angles C4'-P-C4' energy: -65.770 flat angles P-C4'-P energy: -50.709 tors. eta vs tors. theta energy: -93.320 Dist. restrs. and SS energy: 23.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -1062.087299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.087299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.351602 (E_RNA) where: Base-Base interactions energy: -768.388 where: short stacking energy: -313.176 Base-Backbone interact. energy: -0.890 local terms energy: -306.073611 where: bonds (distance) C4'-P energy: -51.975 bonds (distance) P-C4' energy: -54.484 flat angles C4'-P-C4' energy: -60.891 flat angles P-C4'-P energy: -45.151 tors. eta vs tors. theta energy: -93.573 Dist. restrs. and SS energy: 13.264 (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: 1 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -1042.817106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.817106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.673225 (E_RNA) where: Base-Base interactions energy: -751.323 where: short stacking energy: -301.512 Base-Backbone interact. energy: 8.256 local terms energy: -314.605579 where: bonds (distance) C4'-P energy: -52.437 bonds (distance) P-C4' energy: -62.365 flat angles C4'-P-C4' energy: -64.260 flat angles P-C4'-P energy: -48.713 tors. eta vs tors. theta energy: -86.830 Dist. restrs. and SS energy: 14.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -997.197951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.197951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.048280 (E_RNA) where: Base-Base interactions energy: -729.902 where: short stacking energy: -289.427 Base-Backbone interact. energy: 4.172 local terms energy: -284.318459 where: bonds (distance) C4'-P energy: -48.521 bonds (distance) P-C4' energy: -58.230 flat angles C4'-P-C4' energy: -56.379 flat angles P-C4'-P energy: -38.571 tors. eta vs tors. theta energy: -82.618 Dist. restrs. and SS energy: 12.850 (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: 4 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -994.785945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.785945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.837877 (E_RNA) where: Base-Base interactions energy: -728.941 where: short stacking energy: -285.347 Base-Backbone interact. energy: -1.388 local terms energy: -282.508552 where: bonds (distance) C4'-P energy: -48.394 bonds (distance) P-C4' energy: -48.594 flat angles C4'-P-C4' energy: -55.458 flat angles P-C4'-P energy: -43.578 tors. eta vs tors. theta energy: -86.484 Dist. restrs. and SS energy: 18.052 (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: 7 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -970.032999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.032999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.065348 (E_RNA) where: Base-Base interactions energy: -712.234 where: short stacking energy: -278.274 Base-Backbone interact. energy: 5.073 local terms energy: -278.905257 where: bonds (distance) C4'-P energy: -48.267 bonds (distance) P-C4' energy: -49.458 flat angles C4'-P-C4' energy: -57.884 flat angles P-C4'-P energy: -45.109 tors. eta vs tors. theta energy: -78.188 Dist. restrs. and SS energy: 16.032 (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: 5 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -880.523234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.523234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.007182 (E_RNA) where: Base-Base interactions energy: -668.826 where: short stacking energy: -251.093 Base-Backbone interact. energy: 1.090 local terms energy: -225.270463 where: bonds (distance) C4'-P energy: -26.683 bonds (distance) P-C4' energy: -43.357 flat angles C4'-P-C4' energy: -57.126 flat angles P-C4'-P energy: -32.864 tors. eta vs tors. theta energy: -65.240 Dist. restrs. and SS energy: 12.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -926.860438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.860438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.673024 (E_RNA) where: Base-Base interactions energy: -692.080 where: short stacking energy: -258.780 Base-Backbone interact. energy: 2.341 local terms energy: -257.933636 where: bonds (distance) C4'-P energy: -43.697 bonds (distance) P-C4' energy: -39.190 flat angles C4'-P-C4' energy: -58.008 flat angles P-C4'-P energy: -38.718 tors. eta vs tors. theta energy: -78.320 Dist. restrs. and SS energy: 20.813 (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: 3 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -1117.762582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.762582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.248379 (E_RNA) where: Base-Base interactions energy: -824.638 where: short stacking energy: -337.665 Base-Backbone interact. energy: 1.483 local terms energy: -315.093353 where: bonds (distance) C4'-P energy: -53.885 bonds (distance) P-C4' energy: -47.540 flat angles C4'-P-C4' energy: -72.829 flat angles P-C4'-P energy: -49.281 tors. eta vs tors. theta energy: -91.558 Dist. restrs. and SS energy: 20.486 (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: 6 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -1087.822659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.822659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.237942 (E_RNA) where: Base-Base interactions energy: -789.692 where: short stacking energy: -308.226 Base-Backbone interact. energy: 4.640 local terms energy: -316.186173 where: bonds (distance) C4'-P energy: -58.762 bonds (distance) P-C4' energy: -65.279 flat angles C4'-P-C4' energy: -59.319 flat angles P-C4'-P energy: -43.989 tors. eta vs tors. theta energy: -88.838 Dist. restrs. and SS energy: 13.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -1061.472261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.472261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.848167 (E_RNA) where: Base-Base interactions energy: -793.090 where: short stacking energy: -317.336 Base-Backbone interact. energy: 0.720 local terms energy: -292.477929 where: bonds (distance) C4'-P energy: -50.382 bonds (distance) P-C4' energy: -58.694 flat angles C4'-P-C4' energy: -57.477 flat angles P-C4'-P energy: -37.313 tors. eta vs tors. theta energy: -88.612 Dist. restrs. and SS energy: 23.376 (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: 8 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -1064.490678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.490678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.990642 (E_RNA) where: Base-Base interactions energy: -768.798 where: short stacking energy: -315.373 Base-Backbone interact. energy: -0.128 local terms energy: -313.064354 where: bonds (distance) C4'-P energy: -52.226 bonds (distance) P-C4' energy: -66.539 flat angles C4'-P-C4' energy: -59.248 flat angles P-C4'-P energy: -42.753 tors. eta vs tors. theta energy: -92.299 Dist. restrs. and SS energy: 17.500 (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: 9 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -1040.380532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.380532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.338860 (E_RNA) where: Base-Base interactions energy: -759.923 where: short stacking energy: -300.373 Base-Backbone interact. energy: 5.228 local terms energy: -297.643962 where: bonds (distance) C4'-P energy: -50.117 bonds (distance) P-C4' energy: -50.528 flat angles C4'-P-C4' energy: -60.561 flat angles P-C4'-P energy: -47.234 tors. eta vs tors. theta energy: -89.204 Dist. restrs. and SS energy: 11.958 (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: 1 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -1024.347892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.347892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.474267 (E_RNA) where: Base-Base interactions energy: -739.676 where: short stacking energy: -296.629 Base-Backbone interact. energy: 2.385 local terms energy: -304.183444 where: bonds (distance) C4'-P energy: -55.074 bonds (distance) P-C4' energy: -59.264 flat angles C4'-P-C4' energy: -64.275 flat angles P-C4'-P energy: -34.992 tors. eta vs tors. theta energy: -90.579 Dist. restrs. and SS energy: 17.126 (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: 380 Temperature: 1.200000 Total energy: -988.676263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.676263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.077670 (E_RNA) where: Base-Base interactions energy: -730.292 where: short stacking energy: -277.820 Base-Backbone interact. energy: -0.021 local terms energy: -278.764498 where: bonds (distance) C4'-P energy: -50.681 bonds (distance) P-C4' energy: -37.864 flat angles C4'-P-C4' energy: -59.569 flat angles P-C4'-P energy: -42.660 tors. eta vs tors. theta energy: -87.990 Dist. restrs. and SS energy: 20.401 (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: 7 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -978.875202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.875202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.780554 (E_RNA) where: Base-Base interactions energy: -730.759 where: short stacking energy: -294.226 Base-Backbone interact. energy: 4.980 local terms energy: -270.000694 where: bonds (distance) C4'-P energy: -43.675 bonds (distance) P-C4' energy: -42.608 flat angles C4'-P-C4' energy: -59.799 flat angles P-C4'-P energy: -38.960 tors. eta vs tors. theta energy: -84.958 Dist. restrs. and SS energy: 16.905 (S_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: 380 Temperature: 1.300000 Total energy: -973.688125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.688125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.802813 (E_RNA) where: Base-Base interactions energy: -712.799 where: short stacking energy: -281.779 Base-Backbone interact. energy: 7.560 local terms energy: -290.563491 where: bonds (distance) C4'-P energy: -47.154 bonds (distance) P-C4' energy: -55.367 flat angles C4'-P-C4' energy: -68.587 flat angles P-C4'-P energy: -44.042 tors. eta vs tors. theta energy: -75.413 Dist. restrs. and SS energy: 22.115 (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: 5 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -874.855962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.855962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.018323 (E_RNA) where: Base-Base interactions energy: -629.579 where: short stacking energy: -244.471 Base-Backbone interact. energy: -0.284 local terms energy: -257.155063 where: bonds (distance) C4'-P energy: -45.393 bonds (distance) P-C4' energy: -54.494 flat angles C4'-P-C4' energy: -55.196 flat angles P-C4'-P energy: -35.905 tors. eta vs tors. theta energy: -66.167 Dist. restrs. and SS energy: 12.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -1123.709359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.709359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.214960 (E_RNA) where: Base-Base interactions energy: -819.333 where: short stacking energy: -330.870 Base-Backbone interact. energy: 1.790 local terms energy: -324.672175 where: bonds (distance) C4'-P energy: -53.930 bonds (distance) P-C4' energy: -56.216 flat angles C4'-P-C4' energy: -66.357 flat angles P-C4'-P energy: -51.907 tors. eta vs tors. theta energy: -96.262 Dist. restrs. and SS energy: 18.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -1092.677239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.677239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.024386 (E_RNA) where: Base-Base interactions energy: -799.023 where: short stacking energy: -323.208 Base-Backbone interact. energy: 5.168 local terms energy: -315.169225 where: bonds (distance) C4'-P energy: -59.480 bonds (distance) P-C4' energy: -55.975 flat angles C4'-P-C4' energy: -62.149 flat angles P-C4'-P energy: -41.140 tors. eta vs tors. theta energy: -96.426 Dist. restrs. and SS energy: 16.347 (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: 381 Temperature: 1.000000 Total energy: -1067.624040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.624040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.845988 (E_RNA) where: Base-Base interactions energy: -767.824 where: short stacking energy: -302.113 Base-Backbone interact. energy: -0.284 local terms energy: -317.738358 where: bonds (distance) C4'-P energy: -56.645 bonds (distance) P-C4' energy: -56.353 flat angles C4'-P-C4' energy: -67.096 flat angles P-C4'-P energy: -48.623 tors. eta vs tors. theta energy: -89.022 Dist. restrs. and SS energy: 18.222 (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: 8 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -1057.522575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.522575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.661208 (E_RNA) where: Base-Base interactions energy: -783.424 where: short stacking energy: -310.643 Base-Backbone interact. energy: 2.013 local terms energy: -294.250438 where: bonds (distance) C4'-P energy: -43.223 bonds (distance) P-C4' energy: -60.032 flat angles C4'-P-C4' energy: -55.515 flat angles P-C4'-P energy: -43.820 tors. eta vs tors. theta energy: -91.661 Dist. restrs. and SS energy: 18.139 (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: 9 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -1037.126031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.126031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.473743 (E_RNA) where: Base-Base interactions energy: -782.373 where: short stacking energy: -313.191 Base-Backbone interact. energy: 6.709 local terms energy: -276.809562 where: bonds (distance) C4'-P energy: -42.611 bonds (distance) P-C4' energy: -51.847 flat angles C4'-P-C4' energy: -57.739 flat angles P-C4'-P energy: -35.501 tors. eta vs tors. theta energy: -89.111 Dist. restrs. and SS energy: 15.348 (S_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: 381 Temperature: 1.150000 Total energy: -1023.812899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.812899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.567693 (E_RNA) where: Base-Base interactions energy: -736.684 where: short stacking energy: -293.199 Base-Backbone interact. energy: 3.564 local terms energy: -307.447131 where: bonds (distance) C4'-P energy: -55.277 bonds (distance) P-C4' energy: -56.987 flat angles C4'-P-C4' energy: -53.314 flat angles P-C4'-P energy: -44.480 tors. eta vs tors. theta energy: -97.389 Dist. restrs. and SS energy: 16.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -1002.059049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.059049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.409792 (E_RNA) where: Base-Base interactions energy: -734.816 where: short stacking energy: -294.283 Base-Backbone interact. energy: -1.190 local terms energy: -286.403644 where: bonds (distance) C4'-P energy: -44.368 bonds (distance) P-C4' energy: -58.947 flat angles C4'-P-C4' energy: -56.582 flat angles P-C4'-P energy: -42.642 tors. eta vs tors. theta energy: -83.864 Dist. restrs. and SS energy: 20.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -968.952077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.952077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.910594 (E_RNA) where: Base-Base interactions energy: -721.822 where: short stacking energy: -286.338 Base-Backbone interact. energy: 5.586 local terms energy: -270.675121 where: bonds (distance) C4'-P energy: -53.878 bonds (distance) P-C4' energy: -47.012 flat angles C4'-P-C4' energy: -61.553 flat angles P-C4'-P energy: -26.311 tors. eta vs tors. theta energy: -81.921 Dist. restrs. and SS energy: 17.959 (S_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: 381 Temperature: 1.300000 Total energy: -959.166573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.166573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.216186 (E_RNA) where: Base-Base interactions energy: -716.124 where: short stacking energy: -281.480 Base-Backbone interact. energy: 3.840 local terms energy: -264.931825 where: bonds (distance) C4'-P energy: -42.179 bonds (distance) P-C4' energy: -39.841 flat angles C4'-P-C4' energy: -59.398 flat angles P-C4'-P energy: -47.645 tors. eta vs tors. theta energy: -75.869 Dist. restrs. and SS energy: 18.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -854.060345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.060345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.724599 (E_RNA) where: Base-Base interactions energy: -655.429 where: short stacking energy: -253.438 Base-Backbone interact. energy: 3.150 local terms energy: -218.445873 where: bonds (distance) C4'-P energy: -39.039 bonds (distance) P-C4' energy: -35.697 flat angles C4'-P-C4' energy: -50.834 flat angles P-C4'-P energy: -23.054 tors. eta vs tors. theta energy: -69.820 Dist. restrs. and SS energy: 16.664 (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: 3 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -1103.636462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.636462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.340996 (E_RNA) where: Base-Base interactions energy: -811.140 where: short stacking energy: -314.874 Base-Backbone interact. energy: 5.356 local terms energy: -315.557198 where: bonds (distance) C4'-P energy: -60.138 bonds (distance) P-C4' energy: -52.135 flat angles C4'-P-C4' energy: -62.700 flat angles P-C4'-P energy: -49.291 tors. eta vs tors. theta energy: -91.293 Dist. restrs. and SS energy: 17.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -1111.025067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.025067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.415920 (E_RNA) where: Base-Base interactions energy: -807.741 where: short stacking energy: -332.497 Base-Backbone interact. energy: -1.661 local terms energy: -318.013861 where: bonds (distance) C4'-P energy: -61.060 bonds (distance) P-C4' energy: -59.915 flat angles C4'-P-C4' energy: -68.012 flat angles P-C4'-P energy: -41.518 tors. eta vs tors. theta energy: -87.509 Dist. restrs. and SS energy: 16.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -1072.506425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.506425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.073569 (E_RNA) where: Base-Base interactions energy: -771.287 where: short stacking energy: -309.366 Base-Backbone interact. energy: -0.312 local terms energy: -316.474442 where: bonds (distance) C4'-P energy: -63.637 bonds (distance) P-C4' energy: -49.704 flat angles C4'-P-C4' energy: -60.821 flat angles P-C4'-P energy: -51.360 tors. eta vs tors. theta energy: -90.954 Dist. restrs. and SS energy: 15.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -1048.556838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.556838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.296986 (E_RNA) where: Base-Base interactions energy: -790.597 where: short stacking energy: -314.703 Base-Backbone interact. energy: -0.284 local terms energy: -279.415965 where: bonds (distance) C4'-P energy: -49.105 bonds (distance) P-C4' energy: -55.225 flat angles C4'-P-C4' energy: -55.357 flat angles P-C4'-P energy: -35.752 tors. eta vs tors. theta energy: -83.978 Dist. restrs. and SS energy: 21.740 (S_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: 382 Temperature: 1.100000 Total energy: -1040.326399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.326399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.812139 (E_RNA) where: Base-Base interactions energy: -762.330 where: short stacking energy: -307.493 Base-Backbone interact. energy: 5.338 local terms energy: -298.820199 where: bonds (distance) C4'-P energy: -53.803 bonds (distance) P-C4' energy: -46.789 flat angles C4'-P-C4' energy: -61.760 flat angles P-C4'-P energy: -48.327 tors. eta vs tors. theta energy: -88.141 Dist. restrs. and SS energy: 15.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -1004.005930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.005930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.317121 (E_RNA) where: Base-Base interactions energy: -754.884 where: short stacking energy: -298.918 Base-Backbone interact. energy: 5.670 local terms energy: -272.103226 where: bonds (distance) C4'-P energy: -46.282 bonds (distance) P-C4' energy: -49.901 flat angles C4'-P-C4' energy: -65.067 flat angles P-C4'-P energy: -30.768 tors. eta vs tors. theta energy: -80.086 Dist. restrs. and SS energy: 17.311 (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: 7 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -997.588831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.588831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.374072 (E_RNA) where: Base-Base interactions energy: -744.851 where: short stacking energy: -305.629 Base-Backbone interact. energy: 4.960 local terms energy: -273.482672 where: bonds (distance) C4'-P energy: -54.461 bonds (distance) P-C4' energy: -31.492 flat angles C4'-P-C4' energy: -56.247 flat angles P-C4'-P energy: -43.818 tors. eta vs tors. theta energy: -87.465 Dist. restrs. and SS energy: 15.785 (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: 4 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -994.942668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.942668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.946860 (E_RNA) where: Base-Base interactions energy: -741.297 where: short stacking energy: -292.047 Base-Backbone interact. energy: -0.335 local terms energy: -273.315501 where: bonds (distance) C4'-P energy: -41.888 bonds (distance) P-C4' energy: -51.265 flat angles C4'-P-C4' energy: -59.430 flat angles P-C4'-P energy: -31.407 tors. eta vs tors. theta energy: -89.325 Dist. restrs. and SS energy: 20.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -911.104239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.104239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.751297 (E_RNA) where: Base-Base interactions energy: -680.371 where: short stacking energy: -259.735 Base-Backbone interact. energy: -1.441 local terms energy: -245.939377 where: bonds (distance) C4'-P energy: -34.189 bonds (distance) P-C4' energy: -44.090 flat angles C4'-P-C4' energy: -63.624 flat angles P-C4'-P energy: -35.818 tors. eta vs tors. theta energy: -68.219 Dist. restrs. and SS energy: 16.647 (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: 10 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -920.947426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.947426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.732375 (E_RNA) where: Base-Base interactions energy: -673.488 where: short stacking energy: -258.699 Base-Backbone interact. energy: 0.548 local terms energy: -269.792655 where: bonds (distance) C4'-P energy: -29.371 bonds (distance) P-C4' energy: -56.338 flat angles C4'-P-C4' energy: -57.489 flat angles P-C4'-P energy: -46.935 tors. eta vs tors. theta energy: -79.659 Dist. restrs. and SS energy: 21.785 (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: 3 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -1136.687050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.687050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.757459 (E_RNA) where: Base-Base interactions energy: -829.366 where: short stacking energy: -328.652 Base-Backbone interact. energy: 4.642 local terms energy: -330.033255 where: bonds (distance) C4'-P energy: -64.981 bonds (distance) P-C4' energy: -65.790 flat angles C4'-P-C4' energy: -58.600 flat angles P-C4'-P energy: -45.308 tors. eta vs tors. theta energy: -95.355 Dist. restrs. and SS energy: 18.070 (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: 6 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -1095.135968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.135968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.838267 (E_RNA) where: Base-Base interactions energy: -803.149 where: short stacking energy: -320.273 Base-Backbone interact. energy: 1.308 local terms energy: -306.997489 where: bonds (distance) C4'-P energy: -45.415 bonds (distance) P-C4' energy: -59.444 flat angles C4'-P-C4' energy: -64.225 flat angles P-C4'-P energy: -44.764 tors. eta vs tors. theta energy: -93.151 Dist. restrs. and SS energy: 13.702 (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: 8 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -1084.659160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.659160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.272777 (E_RNA) where: Base-Base interactions energy: -800.904 where: short stacking energy: -303.523 Base-Backbone interact. energy: 4.898 local terms energy: -305.266851 where: bonds (distance) C4'-P energy: -65.185 bonds (distance) P-C4' energy: -53.697 flat angles C4'-P-C4' energy: -54.148 flat angles P-C4'-P energy: -42.939 tors. eta vs tors. theta energy: -89.297 Dist. restrs. and SS energy: 16.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -1056.007921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.007921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.936624 (E_RNA) where: Base-Base interactions energy: -789.244 where: short stacking energy: -320.527 Base-Backbone interact. energy: 0.745 local terms energy: -287.437692 where: bonds (distance) C4'-P energy: -38.910 bonds (distance) P-C4' energy: -55.260 flat angles C4'-P-C4' energy: -60.504 flat angles P-C4'-P energy: -38.084 tors. eta vs tors. theta energy: -94.680 Dist. restrs. and SS energy: 19.929 (S_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: 383 Temperature: 1.100000 Total energy: -1034.879150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.879150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.690895 (E_RNA) where: Base-Base interactions energy: -767.352 where: short stacking energy: -301.938 Base-Backbone interact. energy: -0.933 local terms energy: -283.406628 where: bonds (distance) C4'-P energy: -53.215 bonds (distance) P-C4' energy: -44.610 flat angles C4'-P-C4' energy: -60.255 flat angles P-C4'-P energy: -29.253 tors. eta vs tors. theta energy: -96.075 Dist. restrs. and SS energy: 16.812 (S_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: 383 Temperature: 1.150000 Total energy: -1040.444893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.444893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.580341 (E_RNA) where: Base-Base interactions energy: -765.604 where: short stacking energy: -306.202 Base-Backbone interact. energy: 7.163 local terms energy: -298.140070 where: bonds (distance) C4'-P energy: -46.962 bonds (distance) P-C4' energy: -58.671 flat angles C4'-P-C4' energy: -66.093 flat angles P-C4'-P energy: -36.998 tors. eta vs tors. theta energy: -89.416 Dist. restrs. and SS energy: 16.135 (S_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: -987.333077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.333077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.467848 (E_RNA) where: Base-Base interactions energy: -712.080 where: short stacking energy: -279.986 Base-Backbone interact. energy: 5.401 local terms energy: -292.788796 where: bonds (distance) C4'-P energy: -53.214 bonds (distance) P-C4' energy: -51.142 flat angles C4'-P-C4' energy: -60.702 flat angles P-C4'-P energy: -41.365 tors. eta vs tors. theta energy: -86.366 Dist. restrs. and SS energy: 12.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -982.418009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.418009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.756692 (E_RNA) where: Base-Base interactions energy: -738.304 where: short stacking energy: -296.457 Base-Backbone interact. energy: -0.344 local terms energy: -262.108988 where: bonds (distance) C4'-P energy: -48.223 bonds (distance) P-C4' energy: -36.337 flat angles C4'-P-C4' energy: -49.873 flat angles P-C4'-P energy: -33.345 tors. eta vs tors. theta energy: -94.331 Dist. restrs. and SS energy: 18.339 (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: 5 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -890.345279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.345279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.305997 (E_RNA) where: Base-Base interactions energy: -672.296 where: short stacking energy: -258.130 Base-Backbone interact. energy: -0.218 local terms energy: -231.791998 where: bonds (distance) C4'-P energy: -46.810 bonds (distance) P-C4' energy: -44.958 flat angles C4'-P-C4' energy: -42.826 flat angles P-C4'-P energy: -35.176 tors. eta vs tors. theta energy: -62.023 Dist. restrs. and SS energy: 13.961 (S_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: 383 Temperature: 1.350000 Total energy: -912.207355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.207355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.150314 (E_RNA) where: Base-Base interactions energy: -675.329 where: short stacking energy: -269.290 Base-Backbone interact. energy: 4.256 local terms energy: -262.076654 where: bonds (distance) C4'-P energy: -41.188 bonds (distance) P-C4' energy: -51.241 flat angles C4'-P-C4' energy: -56.443 flat angles P-C4'-P energy: -30.684 tors. eta vs tors. theta energy: -82.519 Dist. restrs. and SS energy: 20.943 (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: 6 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -1109.370561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.370561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.028202 (E_RNA) where: Base-Base interactions energy: -816.738 where: short stacking energy: -323.446 Base-Backbone interact. energy: -1.434 local terms energy: -305.856426 where: bonds (distance) C4'-P energy: -57.064 bonds (distance) P-C4' energy: -59.510 flat angles C4'-P-C4' energy: -58.596 flat angles P-C4'-P energy: -43.975 tors. eta vs tors. theta energy: -86.712 Dist. restrs. and SS energy: 14.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -1087.661843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.661843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.980414 (E_RNA) where: Base-Base interactions energy: -798.152 where: short stacking energy: -321.697 Base-Backbone interact. energy: 0.420 local terms energy: -309.248462 where: bonds (distance) C4'-P energy: -48.122 bonds (distance) P-C4' energy: -62.593 flat angles C4'-P-C4' energy: -61.851 flat angles P-C4'-P energy: -44.969 tors. eta vs tors. theta energy: -91.714 Dist. restrs. and SS energy: 19.319 (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: 8 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -1081.478466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.478466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.867246 (E_RNA) where: Base-Base interactions energy: -792.656 where: short stacking energy: -315.194 Base-Backbone interact. energy: 1.279 local terms energy: -305.489983 where: bonds (distance) C4'-P energy: -55.899 bonds (distance) P-C4' energy: -56.276 flat angles C4'-P-C4' energy: -61.998 flat angles P-C4'-P energy: -39.242 tors. eta vs tors. theta energy: -92.075 Dist. restrs. and SS energy: 15.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -1064.475534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.475534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.825986 (E_RNA) where: Base-Base interactions energy: -786.683 where: short stacking energy: -310.627 Base-Backbone interact. energy: 2.033 local terms energy: -302.175786 where: bonds (distance) C4'-P energy: -50.742 bonds (distance) P-C4' energy: -56.941 flat angles C4'-P-C4' energy: -66.348 flat angles P-C4'-P energy: -44.138 tors. eta vs tors. theta energy: -84.007 Dist. restrs. and SS energy: 22.350 (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: 9 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -1037.045042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.045042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.346608 (E_RNA) where: Base-Base interactions energy: -748.374 where: short stacking energy: -288.772 Base-Backbone interact. energy: -1.658 local terms energy: -303.314962 where: bonds (distance) C4'-P energy: -54.003 bonds (distance) P-C4' energy: -55.170 flat angles C4'-P-C4' energy: -64.067 flat angles P-C4'-P energy: -36.708 tors. eta vs tors. theta energy: -93.366 Dist. restrs. and SS energy: 16.302 (S_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: 384 Temperature: 1.150000 Total energy: -1022.594360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.594360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.151476 (E_RNA) where: Base-Base interactions energy: -750.863 where: short stacking energy: -315.860 Base-Backbone interact. energy: 6.839 local terms energy: -293.126714 where: bonds (distance) C4'-P energy: -48.614 bonds (distance) P-C4' energy: -59.121 flat angles C4'-P-C4' energy: -55.156 flat angles P-C4'-P energy: -39.228 tors. eta vs tors. theta energy: -91.007 Dist. restrs. and SS energy: 14.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -980.874632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.874632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.434875 (E_RNA) where: Base-Base interactions energy: -730.973 where: short stacking energy: -276.389 Base-Backbone interact. energy: 1.435 local terms energy: -269.896669 where: bonds (distance) C4'-P energy: -43.035 bonds (distance) P-C4' energy: -48.967 flat angles C4'-P-C4' energy: -59.807 flat angles P-C4'-P energy: -39.964 tors. eta vs tors. theta energy: -78.124 Dist. restrs. and SS energy: 18.560 (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: 384 Temperature: 1.250000 Total energy: -970.406027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.406027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.417645 (E_RNA) where: Base-Base interactions energy: -714.648 where: short stacking energy: -271.397 Base-Backbone interact. energy: 11.431 local terms energy: -281.200461 where: bonds (distance) C4'-P energy: -55.770 bonds (distance) P-C4' energy: -46.570 flat angles C4'-P-C4' energy: -63.417 flat angles P-C4'-P energy: -34.251 tors. eta vs tors. theta energy: -81.193 Dist. restrs. and SS energy: 14.012 (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: 384 Temperature: 1.300000 Total energy: -943.215880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.215880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.422804 (E_RNA) where: Base-Base interactions energy: -713.013 where: short stacking energy: -280.469 Base-Backbone interact. energy: 4.543 local terms energy: -254.953170 where: bonds (distance) C4'-P energy: -43.014 bonds (distance) P-C4' energy: -38.824 flat angles C4'-P-C4' energy: -59.971 flat angles P-C4'-P energy: -30.839 tors. eta vs tors. theta energy: -82.305 Dist. restrs. and SS energy: 20.207 (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: 5 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -909.687689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.687689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.431154 (E_RNA) where: Base-Base interactions energy: -697.429 where: short stacking energy: -264.147 Base-Backbone interact. energy: 4.112 local terms energy: -231.114015 where: bonds (distance) C4'-P energy: -41.787 bonds (distance) P-C4' energy: -40.992 flat angles C4'-P-C4' energy: -49.340 flat angles P-C4'-P energy: -35.045 tors. eta vs tors. theta energy: -63.950 Dist. restrs. and SS energy: 14.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -1103.610979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.610979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.648451 (E_RNA) where: Base-Base interactions energy: -807.563 where: short stacking energy: -312.176 Base-Backbone interact. energy: -0.038 local terms energy: -310.047483 where: bonds (distance) C4'-P energy: -58.472 bonds (distance) P-C4' energy: -53.618 flat angles C4'-P-C4' energy: -62.021 flat angles P-C4'-P energy: -51.116 tors. eta vs tors. theta energy: -84.821 Dist. restrs. and SS energy: 14.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -1099.982253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.982253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.221802 (E_RNA) where: Base-Base interactions energy: -800.574 where: short stacking energy: -327.533 Base-Backbone interact. energy: -0.886 local terms energy: -314.761418 where: bonds (distance) C4'-P energy: -54.480 bonds (distance) P-C4' energy: -52.728 flat angles C4'-P-C4' energy: -70.253 flat angles P-C4'-P energy: -41.236 tors. eta vs tors. theta energy: -96.064 Dist. restrs. and SS energy: 16.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -1069.113262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.113262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.927894 (E_RNA) where: Base-Base interactions energy: -785.932 where: short stacking energy: -314.160 Base-Backbone interact. energy: -2.247 local terms energy: -301.749291 where: bonds (distance) C4'-P energy: -53.653 bonds (distance) P-C4' energy: -52.845 flat angles C4'-P-C4' energy: -62.379 flat angles P-C4'-P energy: -36.569 tors. eta vs tors. theta energy: -96.303 Dist. restrs. and SS energy: 20.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -1048.769684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.769684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.206373 (E_RNA) where: Base-Base interactions energy: -773.610 where: short stacking energy: -306.308 Base-Backbone interact. energy: 4.559 local terms energy: -302.155240 where: bonds (distance) C4'-P energy: -54.063 bonds (distance) P-C4' energy: -61.642 flat angles C4'-P-C4' energy: -54.748 flat angles P-C4'-P energy: -41.082 tors. eta vs tors. theta energy: -90.620 Dist. restrs. and SS energy: 22.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -1043.172985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.172985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.261421 (E_RNA) where: Base-Base interactions energy: -757.982 where: short stacking energy: -308.061 Base-Backbone interact. energy: -1.612 local terms energy: -299.667307 where: bonds (distance) C4'-P energy: -53.186 bonds (distance) P-C4' energy: -55.011 flat angles C4'-P-C4' energy: -65.824 flat angles P-C4'-P energy: -32.939 tors. eta vs tors. theta energy: -92.707 Dist. restrs. and SS energy: 16.088 (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: 4 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -1036.254700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.254700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.131509 (E_RNA) where: Base-Base interactions energy: -752.449 where: short stacking energy: -298.598 Base-Backbone interact. energy: 1.634 local terms energy: -306.317006 where: bonds (distance) C4'-P energy: -50.631 bonds (distance) P-C4' energy: -57.426 flat angles C4'-P-C4' energy: -63.727 flat angles P-C4'-P energy: -44.138 tors. eta vs tors. theta energy: -90.396 Dist. restrs. and SS energy: 20.877 (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: 1 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -988.123144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.123144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.215410 (E_RNA) where: Base-Base interactions energy: -737.642 where: short stacking energy: -288.641 Base-Backbone interact. energy: 6.455 local terms energy: -276.028248 where: bonds (distance) C4'-P energy: -45.872 bonds (distance) P-C4' energy: -42.467 flat angles C4'-P-C4' energy: -62.967 flat angles P-C4'-P energy: -41.202 tors. eta vs tors. theta energy: -83.522 Dist. restrs. and SS energy: 19.092 (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: 10 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -986.290088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.290088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.332229 (E_RNA) where: Base-Base interactions energy: -721.936 where: short stacking energy: -286.041 Base-Backbone interact. energy: 5.061 local terms energy: -287.456470 where: bonds (distance) C4'-P energy: -49.599 bonds (distance) P-C4' energy: -53.475 flat angles C4'-P-C4' energy: -62.934 flat angles P-C4'-P energy: -36.898 tors. eta vs tors. theta energy: -84.549 Dist. restrs. and SS energy: 18.042 (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: 385 Temperature: 1.300000 Total energy: -921.994022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.994022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.663775 (E_RNA) where: Base-Base interactions energy: -687.309 where: short stacking energy: -258.393 Base-Backbone interact. energy: 5.207 local terms energy: -254.562252 where: bonds (distance) C4'-P energy: -48.587 bonds (distance) P-C4' energy: -48.988 flat angles C4'-P-C4' energy: -50.866 flat angles P-C4'-P energy: -29.842 tors. eta vs tors. theta energy: -76.279 Dist. restrs. and SS energy: 14.670 (S_DIST_RNA) chem. 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: -885.703259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.703259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.490695 (E_RNA) where: Base-Base interactions energy: -646.625 where: short stacking energy: -249.370 Base-Backbone interact. energy: 1.424 local terms energy: -258.289696 where: bonds (distance) C4'-P energy: -51.329 bonds (distance) P-C4' energy: -47.694 flat angles C4'-P-C4' energy: -51.843 flat angles P-C4'-P energy: -40.387 tors. eta vs tors. theta energy: -67.036 Dist. restrs. and SS energy: 17.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -1107.588042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.588042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.800903 (E_RNA) where: Base-Base interactions energy: -801.639 where: short stacking energy: -315.229 Base-Backbone interact. energy: 0.689 local terms energy: -319.850830 where: bonds (distance) C4'-P energy: -54.060 bonds (distance) P-C4' energy: -59.285 flat angles C4'-P-C4' energy: -65.228 flat angles P-C4'-P energy: -50.868 tors. eta vs tors. theta energy: -90.410 Dist. restrs. and SS energy: 13.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -1098.263130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.263130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.251786 (E_RNA) where: Base-Base interactions energy: -817.186 where: short stacking energy: -334.321 Base-Backbone interact. energy: -0.355 local terms energy: -298.711015 where: bonds (distance) C4'-P energy: -43.631 bonds (distance) P-C4' energy: -55.342 flat angles C4'-P-C4' energy: -64.442 flat angles P-C4'-P energy: -46.019 tors. eta vs tors. theta energy: -89.277 Dist. restrs. and SS energy: 17.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -1073.291451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.291451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.242379 (E_RNA) where: Base-Base interactions energy: -791.410 where: short stacking energy: -316.987 Base-Backbone interact. energy: -0.383 local terms energy: -301.449257 where: bonds (distance) C4'-P energy: -48.452 bonds (distance) P-C4' energy: -56.048 flat angles C4'-P-C4' energy: -56.908 flat angles P-C4'-P energy: -46.532 tors. eta vs tors. theta energy: -93.508 Dist. restrs. and SS energy: 19.951 (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: 3 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -1055.616525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.616525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.321305 (E_RNA) where: Base-Base interactions energy: -758.144 where: short stacking energy: -313.207 Base-Backbone interact. energy: 0.142 local terms energy: -312.319247 where: bonds (distance) C4'-P energy: -48.994 bonds (distance) P-C4' energy: -58.478 flat angles C4'-P-C4' energy: -63.902 flat angles P-C4'-P energy: -46.901 tors. eta vs tors. theta energy: -94.045 Dist. restrs. and SS energy: 14.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -1055.081968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.081968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.170425 (E_RNA) where: Base-Base interactions energy: -776.228 where: short stacking energy: -308.639 Base-Backbone interact. energy: 4.459 local terms energy: -306.402015 where: bonds (distance) C4'-P energy: -57.364 bonds (distance) P-C4' energy: -54.500 flat angles C4'-P-C4' energy: -69.084 flat angles P-C4'-P energy: -36.974 tors. eta vs tors. theta energy: -88.481 Dist. restrs. and SS energy: 23.088 (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: 386 Temperature: 1.150000 Total energy: -1023.673422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.673422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.029050 (E_RNA) where: Base-Base interactions energy: -752.455 where: short stacking energy: -285.291 Base-Backbone interact. energy: -0.200 local terms energy: -283.373666 where: bonds (distance) C4'-P energy: -48.909 bonds (distance) P-C4' energy: -41.225 flat angles C4'-P-C4' energy: -61.377 flat angles P-C4'-P energy: -41.186 tors. eta vs tors. theta energy: -90.677 Dist. restrs. and SS energy: 12.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -1045.867770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.867770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.598944 (E_RNA) where: Base-Base interactions energy: -776.565 where: short stacking energy: -304.716 Base-Backbone interact. energy: 9.943 local terms energy: -299.977778 where: bonds (distance) C4'-P energy: -56.322 bonds (distance) P-C4' energy: -50.072 flat angles C4'-P-C4' energy: -60.392 flat angles P-C4'-P energy: -41.548 tors. eta vs tors. theta energy: -91.644 Dist. restrs. and SS energy: 20.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -947.435235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.435235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.430244 (E_RNA) where: Base-Base interactions energy: -720.897 where: short stacking energy: -293.298 Base-Backbone interact. energy: 6.353 local terms energy: -246.886295 where: bonds (distance) C4'-P energy: -36.468 bonds (distance) P-C4' energy: -41.918 flat angles C4'-P-C4' energy: -57.328 flat angles P-C4'-P energy: -30.443 tors. eta vs tors. theta energy: -80.729 Dist. restrs. and SS energy: 13.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -895.395992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.395992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.047204 (E_RNA) where: Base-Base interactions energy: -694.185 where: short stacking energy: -265.986 Base-Backbone interact. energy: 2.340 local terms energy: -219.202029 where: bonds (distance) C4'-P energy: -32.567 bonds (distance) P-C4' energy: -40.979 flat angles C4'-P-C4' energy: -51.866 flat angles P-C4'-P energy: -25.040 tors. eta vs tors. theta energy: -68.750 Dist. restrs. and SS energy: 15.651 (S_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: 386 Temperature: 1.350000 Total energy: -932.658638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.658638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.115212 (E_RNA) where: Base-Base interactions energy: -698.847 where: short stacking energy: -284.656 Base-Backbone interact. energy: 8.282 local terms energy: -253.551030 where: bonds (distance) C4'-P energy: -42.041 bonds (distance) P-C4' energy: -50.098 flat angles C4'-P-C4' energy: -53.829 flat angles P-C4'-P energy: -29.431 tors. eta vs tors. theta energy: -78.153 Dist. restrs. and SS energy: 11.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -1118.846106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.846106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.556426 (E_RNA) where: Base-Base interactions energy: -821.868 where: short stacking energy: -323.580 Base-Backbone interact. energy: 3.951 local terms energy: -317.639517 where: bonds (distance) C4'-P energy: -61.478 bonds (distance) P-C4' energy: -50.992 flat angles C4'-P-C4' energy: -66.582 flat angles P-C4'-P energy: -47.533 tors. eta vs tors. theta energy: -91.054 Dist. restrs. and SS energy: 16.710 (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: 8 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -1103.596915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.596915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.120523 (E_RNA) where: Base-Base interactions energy: -799.993 where: short stacking energy: -331.488 Base-Backbone interact. energy: 0.051 local terms energy: -319.178258 where: bonds (distance) C4'-P energy: -62.095 bonds (distance) P-C4' energy: -49.322 flat angles C4'-P-C4' energy: -68.134 flat angles P-C4'-P energy: -43.796 tors. eta vs tors. theta energy: -95.832 Dist. restrs. and SS energy: 15.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -1076.895453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.895453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.853301 (E_RNA) where: Base-Base interactions energy: -805.137 where: short stacking energy: -328.413 Base-Backbone interact. energy: 6.303 local terms energy: -300.019137 where: bonds (distance) C4'-P energy: -53.433 bonds (distance) P-C4' energy: -58.904 flat angles C4'-P-C4' energy: -59.427 flat angles P-C4'-P energy: -36.895 tors. eta vs tors. theta energy: -91.360 Dist. restrs. and SS energy: 21.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -1085.303503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.303503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.437648 (E_RNA) where: Base-Base interactions energy: -791.487 where: short stacking energy: -305.815 Base-Backbone interact. energy: -0.648 local terms energy: -313.302912 where: bonds (distance) C4'-P energy: -54.176 bonds (distance) P-C4' energy: -54.434 flat angles C4'-P-C4' energy: -66.778 flat angles P-C4'-P energy: -44.859 tors. eta vs tors. theta energy: -93.056 Dist. restrs. and SS energy: 20.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -1042.762931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.762931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.333444 (E_RNA) where: Base-Base interactions energy: -761.399 where: short stacking energy: -314.088 Base-Backbone interact. energy: -0.525 local terms energy: -296.408913 where: bonds (distance) C4'-P energy: -57.191 bonds (distance) P-C4' energy: -43.472 flat angles C4'-P-C4' energy: -63.971 flat angles P-C4'-P energy: -39.256 tors. eta vs tors. theta energy: -92.519 Dist. restrs. and SS energy: 15.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -1004.039604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.039604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.506865 (E_RNA) where: Base-Base interactions energy: -735.574 where: short stacking energy: -295.350 Base-Backbone interact. energy: 5.053 local terms energy: -284.986304 where: bonds (distance) C4'-P energy: -46.399 bonds (distance) P-C4' energy: -53.931 flat angles C4'-P-C4' energy: -63.645 flat angles P-C4'-P energy: -39.350 tors. eta vs tors. theta energy: -81.662 Dist. restrs. and SS energy: 11.467 (S_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: -990.972962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.972962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.829704 (E_RNA) where: Base-Base interactions energy: -752.171 where: short stacking energy: -289.725 Base-Backbone interact. energy: 6.793 local terms energy: -263.451888 where: bonds (distance) C4'-P energy: -39.251 bonds (distance) P-C4' energy: -49.305 flat angles C4'-P-C4' energy: -57.499 flat angles P-C4'-P energy: -36.424 tors. eta vs tors. theta energy: -80.972 Dist. restrs. and SS energy: 17.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -963.606662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.606662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.001042 (E_RNA) where: Base-Base interactions energy: -710.305 where: short stacking energy: -282.625 Base-Backbone interact. energy: 6.962 local terms energy: -273.658348 where: bonds (distance) C4'-P energy: -38.873 bonds (distance) P-C4' energy: -60.625 flat angles C4'-P-C4' energy: -56.991 flat angles P-C4'-P energy: -35.070 tors. eta vs tors. theta energy: -82.099 Dist. restrs. and SS energy: 13.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -911.697383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.697383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.202211 (E_RNA) where: Base-Base interactions energy: -685.254 where: short stacking energy: -266.490 Base-Backbone interact. energy: 2.957 local terms energy: -243.905217 where: bonds (distance) C4'-P energy: -35.325 bonds (distance) P-C4' energy: -46.050 flat angles C4'-P-C4' energy: -56.256 flat angles P-C4'-P energy: -36.027 tors. eta vs tors. theta energy: -70.248 Dist. restrs. and SS energy: 14.505 (S_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: 387 Temperature: 1.350000 Total energy: -922.503781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.503781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.291939 (E_RNA) where: Base-Base interactions energy: -679.812 where: short stacking energy: -265.077 Base-Backbone interact. energy: 8.695 local terms energy: -263.174620 where: bonds (distance) C4'-P energy: -50.786 bonds (distance) P-C4' energy: -48.541 flat angles C4'-P-C4' energy: -55.119 flat angles P-C4'-P energy: -30.932 tors. eta vs tors. theta energy: -77.797 Dist. restrs. and SS energy: 11.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -1113.647359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.647359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.898383 (E_RNA) where: Base-Base interactions energy: -815.599 where: short stacking energy: -337.588 Base-Backbone interact. energy: 3.219 local terms energy: -317.518054 where: bonds (distance) C4'-P energy: -51.412 bonds (distance) P-C4' energy: -54.781 flat angles C4'-P-C4' energy: -68.723 flat angles P-C4'-P energy: -45.331 tors. eta vs tors. theta energy: -97.271 Dist. restrs. and SS energy: 16.251 (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: 6 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -1102.818894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.818894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.163860 (E_RNA) where: Base-Base interactions energy: -805.235 where: short stacking energy: -327.820 Base-Backbone interact. energy: 0.336 local terms energy: -314.264405 where: bonds (distance) C4'-P energy: -55.283 bonds (distance) P-C4' energy: -61.079 flat angles C4'-P-C4' energy: -64.816 flat angles P-C4'-P energy: -44.591 tors. eta vs tors. theta energy: -88.495 Dist. restrs. and SS energy: 16.345 (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: 2 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -1078.796425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.796425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.345192 (E_RNA) where: Base-Base interactions energy: -779.712 where: short stacking energy: -310.530 Base-Backbone interact. energy: -0.127 local terms energy: -319.506102 where: bonds (distance) C4'-P energy: -58.155 bonds (distance) P-C4' energy: -61.627 flat angles C4'-P-C4' energy: -62.032 flat angles P-C4'-P energy: -47.724 tors. eta vs tors. theta energy: -89.968 Dist. restrs. and SS energy: 20.549 (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: 4 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -1064.794974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.794974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.527941 (E_RNA) where: Base-Base interactions energy: -796.057 where: short stacking energy: -314.289 Base-Backbone interact. energy: 7.842 local terms energy: -299.312439 where: bonds (distance) C4'-P energy: -48.652 bonds (distance) P-C4' energy: -49.774 flat angles C4'-P-C4' energy: -60.745 flat angles P-C4'-P energy: -51.053 tors. eta vs tors. theta energy: -89.089 Dist. restrs. and SS energy: 22.733 (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: 9 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -1035.593499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.593499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.655453 (E_RNA) where: Base-Base interactions energy: -768.732 where: short stacking energy: -305.611 Base-Backbone interact. energy: 9.817 local terms energy: -295.740846 where: bonds (distance) C4'-P energy: -46.746 bonds (distance) P-C4' energy: -54.107 flat angles C4'-P-C4' energy: -68.933 flat angles P-C4'-P energy: -42.296 tors. eta vs tors. theta energy: -83.659 Dist. restrs. and SS energy: 19.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -1037.057383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.057383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.962275 (E_RNA) where: Base-Base interactions energy: -765.738 where: short stacking energy: -311.030 Base-Backbone interact. energy: 1.924 local terms energy: -293.148079 where: bonds (distance) C4'-P energy: -42.118 bonds (distance) P-C4' energy: -55.779 flat angles C4'-P-C4' energy: -64.625 flat angles P-C4'-P energy: -41.650 tors. eta vs tors. theta energy: -88.977 Dist. restrs. and SS energy: 19.905 (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: 10 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -985.372024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.372024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.686337 (E_RNA) where: Base-Base interactions energy: -725.282 where: short stacking energy: -277.921 Base-Backbone interact. energy: 4.770 local terms energy: -283.174312 where: bonds (distance) C4'-P energy: -46.354 bonds (distance) P-C4' energy: -52.758 flat angles C4'-P-C4' energy: -61.307 flat angles P-C4'-P energy: -42.805 tors. eta vs tors. theta energy: -79.950 Dist. restrs. and SS energy: 18.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -955.527439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.527439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.080849 (E_RNA) where: Base-Base interactions energy: -698.520 where: short stacking energy: -280.946 Base-Backbone interact. energy: -2.129 local terms energy: -269.431726 where: bonds (distance) C4'-P energy: -38.541 bonds (distance) P-C4' energy: -63.245 flat angles C4'-P-C4' energy: -50.838 flat angles P-C4'-P energy: -31.784 tors. eta vs tors. theta energy: -85.022 Dist. restrs. and SS energy: 14.553 (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: 7 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -947.295343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.295343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.179719 (E_RNA) where: Base-Base interactions energy: -695.324 where: short stacking energy: -281.531 Base-Backbone interact. energy: 0.724 local terms energy: -265.579515 where: bonds (distance) C4'-P energy: -38.939 bonds (distance) P-C4' energy: -42.848 flat angles C4'-P-C4' energy: -59.908 flat angles P-C4'-P energy: -40.895 tors. eta vs tors. theta energy: -82.990 Dist. restrs. and SS energy: 12.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -873.631684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.631684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.716772 (E_RNA) where: Base-Base interactions energy: -657.188 where: short stacking energy: -258.648 Base-Backbone interact. energy: -0.324 local terms energy: -230.205069 where: bonds (distance) C4'-P energy: -43.782 bonds (distance) P-C4' energy: -47.132 flat angles C4'-P-C4' energy: -52.782 flat angles P-C4'-P energy: -26.678 tors. eta vs tors. theta energy: -59.830 Dist. restrs. and SS energy: 14.085 (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: 389 Temperature: 0.900000 Total energy: -1110.230279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.230279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.274130 (E_RNA) where: Base-Base interactions energy: -816.756 where: short stacking energy: -331.979 Base-Backbone interact. energy: 5.186 local terms energy: -313.704540 where: bonds (distance) C4'-P energy: -58.884 bonds (distance) P-C4' energy: -45.746 flat angles C4'-P-C4' energy: -64.279 flat angles P-C4'-P energy: -47.016 tors. eta vs tors. theta energy: -97.781 Dist. restrs. and SS energy: 15.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -1092.853589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.853589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.134297 (E_RNA) where: Base-Base interactions energy: -811.238 where: short stacking energy: -322.232 Base-Backbone interact. energy: -1.456 local terms energy: -298.440200 where: bonds (distance) C4'-P energy: -46.652 bonds (distance) P-C4' energy: -47.939 flat angles C4'-P-C4' energy: -65.628 flat angles P-C4'-P energy: -48.419 tors. eta vs tors. theta energy: -89.802 Dist. restrs. and SS energy: 18.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -1091.907406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.907406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.531055 (E_RNA) where: Base-Base interactions energy: -792.748 where: short stacking energy: -319.948 Base-Backbone interact. energy: -2.169 local terms energy: -317.614133 where: bonds (distance) C4'-P energy: -61.081 bonds (distance) P-C4' energy: -61.328 flat angles C4'-P-C4' energy: -61.107 flat angles P-C4'-P energy: -46.973 tors. eta vs tors. theta energy: -87.126 Dist. restrs. and SS energy: 20.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -1054.147129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.147129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.125762 (E_RNA) where: Base-Base interactions energy: -790.297 where: short stacking energy: -316.939 Base-Backbone interact. energy: 5.586 local terms energy: -291.414965 where: bonds (distance) C4'-P energy: -51.432 bonds (distance) P-C4' energy: -49.557 flat angles C4'-P-C4' energy: -61.998 flat angles P-C4'-P energy: -35.909 tors. eta vs tors. theta energy: -92.518 Dist. restrs. and SS energy: 21.979 (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: 9 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -1048.549950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.549950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.235221 (E_RNA) where: Base-Base interactions energy: -786.408 where: short stacking energy: -322.921 Base-Backbone interact. energy: 2.265 local terms energy: -278.092544 where: bonds (distance) C4'-P energy: -45.646 bonds (distance) P-C4' energy: -43.015 flat angles C4'-P-C4' energy: -65.441 flat angles P-C4'-P energy: -30.739 tors. eta vs tors. theta energy: -93.252 Dist. restrs. and SS energy: 13.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -1005.673304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.673304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.510651 (E_RNA) where: Base-Base interactions energy: -753.332 where: short stacking energy: -295.111 Base-Backbone interact. energy: -0.742 local terms energy: -272.437197 where: bonds (distance) C4'-P energy: -48.043 bonds (distance) P-C4' energy: -41.499 flat angles C4'-P-C4' energy: -59.070 flat angles P-C4'-P energy: -37.012 tors. eta vs tors. theta energy: -86.813 Dist. restrs. and SS energy: 20.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -1004.684560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.684560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.121184 (E_RNA) where: Base-Base interactions energy: -748.713 where: short stacking energy: -299.562 Base-Backbone interact. energy: 1.181 local terms energy: -278.589000 where: bonds (distance) C4'-P energy: -53.386 bonds (distance) P-C4' energy: -48.201 flat angles C4'-P-C4' energy: -51.407 flat angles P-C4'-P energy: -36.338 tors. eta vs tors. theta energy: -89.257 Dist. restrs. and SS energy: 21.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -951.548342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.548342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.517521 (E_RNA) where: Base-Base interactions energy: -702.411 where: short stacking energy: -267.958 Base-Backbone interact. energy: 0.572 local terms energy: -263.678541 where: bonds (distance) C4'-P energy: -47.626 bonds (distance) P-C4' energy: -41.787 flat angles C4'-P-C4' energy: -61.688 flat angles P-C4'-P energy: -38.769 tors. eta vs tors. theta energy: -73.808 Dist. restrs. and SS energy: 13.969 (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: 1 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -949.065731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.065731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.995386 (E_RNA) where: Base-Base interactions energy: -694.500 where: short stacking energy: -270.901 Base-Backbone interact. energy: 7.412 local terms energy: -278.907370 where: bonds (distance) C4'-P energy: -39.182 bonds (distance) P-C4' energy: -55.973 flat angles C4'-P-C4' energy: -55.803 flat angles P-C4'-P energy: -44.041 tors. eta vs tors. theta energy: -83.909 Dist. restrs. and SS energy: 16.930 (S_DIST_RNA) chem. 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: -864.351897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.351897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.421208 (E_RNA) where: Base-Base interactions energy: -643.018 where: short stacking energy: -237.506 Base-Backbone interact. energy: -1.935 local terms energy: -235.468591 where: bonds (distance) C4'-P energy: -35.604 bonds (distance) P-C4' energy: -41.378 flat angles C4'-P-C4' energy: -50.139 flat angles P-C4'-P energy: -40.001 tors. eta vs tors. theta energy: -68.346 Dist. restrs. and SS energy: 16.069 (S_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: 390 Temperature: 0.900000 Total energy: -1127.457057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.457057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.883804 (E_RNA) where: Base-Base interactions energy: -816.994 where: short stacking energy: -334.289 Base-Backbone interact. energy: 0.461 local terms energy: -327.350849 where: bonds (distance) C4'-P energy: -51.377 bonds (distance) P-C4' energy: -62.607 flat angles C4'-P-C4' energy: -68.379 flat angles P-C4'-P energy: -51.408 tors. eta vs tors. theta energy: -93.580 Dist. restrs. and SS energy: 16.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -1089.472866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.472866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.286595 (E_RNA) where: Base-Base interactions energy: -802.208 where: short stacking energy: -329.075 Base-Backbone interact. energy: 3.953 local terms energy: -306.031336 where: bonds (distance) C4'-P energy: -48.744 bonds (distance) P-C4' energy: -58.274 flat angles C4'-P-C4' energy: -69.726 flat angles P-C4'-P energy: -31.176 tors. eta vs tors. theta energy: -98.110 Dist. restrs. and SS energy: 14.814 (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: 4 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -1100.880568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.880568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.180471 (E_RNA) where: Base-Base interactions energy: -807.954 where: short stacking energy: -330.317 Base-Backbone interact. energy: 3.037 local terms energy: -315.263419 where: bonds (distance) C4'-P energy: -57.449 bonds (distance) P-C4' energy: -54.033 flat angles C4'-P-C4' energy: -69.287 flat angles P-C4'-P energy: -36.780 tors. eta vs tors. theta energy: -97.715 Dist. restrs. and SS energy: 19.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -1059.847483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.847483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.386441 (E_RNA) where: Base-Base interactions energy: -766.008 where: short stacking energy: -306.952 Base-Backbone interact. energy: 1.627 local terms energy: -319.005262 where: bonds (distance) C4'-P energy: -60.213 bonds (distance) P-C4' energy: -57.080 flat angles C4'-P-C4' energy: -66.145 flat angles P-C4'-P energy: -44.669 tors. eta vs tors. theta energy: -90.899 Dist. restrs. and SS energy: 23.539 (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: 3 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -1037.941166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.941166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.331756 (E_RNA) where: Base-Base interactions energy: -774.841 where: short stacking energy: -302.862 Base-Backbone interact. energy: -1.191 local terms energy: -282.299787 where: bonds (distance) C4'-P energy: -52.509 bonds (distance) P-C4' energy: -49.249 flat angles C4'-P-C4' energy: -63.467 flat angles P-C4'-P energy: -28.254 tors. eta vs tors. theta energy: -88.820 Dist. restrs. and SS energy: 20.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -1025.423175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.423175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.069105 (E_RNA) where: Base-Base interactions energy: -776.676 where: short stacking energy: -319.796 Base-Backbone interact. energy: 1.002 local terms energy: -266.394768 where: bonds (distance) C4'-P energy: -51.466 bonds (distance) P-C4' energy: -36.852 flat angles C4'-P-C4' energy: -59.641 flat angles P-C4'-P energy: -30.794 tors. eta vs tors. theta energy: -87.642 Dist. restrs. and SS energy: 16.646 (S_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: -985.296137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.296137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.311579 (E_RNA) where: Base-Base interactions energy: -724.473 where: short stacking energy: -287.924 Base-Backbone interact. energy: 5.589 local terms energy: -289.426816 where: bonds (distance) C4'-P energy: -60.779 bonds (distance) P-C4' energy: -40.651 flat angles C4'-P-C4' energy: -62.690 flat angles P-C4'-P energy: -41.999 tors. eta vs tors. theta energy: -83.308 Dist. restrs. and SS energy: 23.015 (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: 7 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -959.185164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.185164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.184048 (E_RNA) where: Base-Base interactions energy: -707.767 where: short stacking energy: -279.286 Base-Backbone interact. energy: -0.537 local terms energy: -265.879648 where: bonds (distance) C4'-P energy: -38.655 bonds (distance) P-C4' energy: -49.879 flat angles C4'-P-C4' energy: -53.438 flat angles P-C4'-P energy: -38.991 tors. eta vs tors. theta energy: -84.917 Dist. restrs. and SS energy: 14.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -926.207548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.207548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.401030 (E_RNA) where: Base-Base interactions energy: -694.597 where: short stacking energy: -251.745 Base-Backbone interact. energy: 11.190 local terms energy: -256.994331 where: bonds (distance) C4'-P energy: -43.851 bonds (distance) P-C4' energy: -39.568 flat angles C4'-P-C4' energy: -59.384 flat angles P-C4'-P energy: -37.195 tors. eta vs tors. theta energy: -76.997 Dist. restrs. and SS energy: 14.193 (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: 5 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -896.162775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.162775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.215073 (E_RNA) where: Base-Base interactions energy: -681.181 where: short stacking energy: -254.145 Base-Backbone interact. energy: -1.537 local terms energy: -229.497662 where: bonds (distance) C4'-P energy: -33.820 bonds (distance) P-C4' energy: -36.814 flat angles C4'-P-C4' energy: -50.552 flat angles P-C4'-P energy: -32.283 tors. eta vs tors. theta energy: -76.028 Dist. restrs. and SS energy: 16.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -1116.460729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.460729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.891249 (E_RNA) where: Base-Base interactions energy: -814.360 where: short stacking energy: -324.952 Base-Backbone interact. energy: 0.511 local terms energy: -320.042215 where: bonds (distance) C4'-P energy: -56.855 bonds (distance) P-C4' energy: -61.380 flat angles C4'-P-C4' energy: -63.712 flat angles P-C4'-P energy: -43.693 tors. eta vs tors. theta energy: -94.402 Dist. restrs. and SS energy: 17.431 (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: 391 Temperature: 0.950000 Total energy: -1123.064939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.064939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.767482 (E_RNA) where: Base-Base interactions energy: -813.687 where: short stacking energy: -330.414 Base-Backbone interact. energy: 4.629 local terms energy: -331.709606 where: bonds (distance) C4'-P energy: -54.946 bonds (distance) P-C4' energy: -61.588 flat angles C4'-P-C4' energy: -69.125 flat angles P-C4'-P energy: -50.140 tors. eta vs tors. theta energy: -95.911 Dist. restrs. and SS energy: 17.703 (S_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: 391 Temperature: 1.000000 Total energy: -1083.918887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.918887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.756502 (E_RNA) where: Base-Base interactions energy: -799.803 where: short stacking energy: -314.712 Base-Backbone interact. energy: 4.268 local terms energy: -309.221240 where: bonds (distance) C4'-P energy: -57.020 bonds (distance) P-C4' energy: -52.799 flat angles C4'-P-C4' energy: -66.192 flat angles P-C4'-P energy: -44.356 tors. eta vs tors. theta energy: -88.855 Dist. restrs. and SS energy: 20.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -1066.900896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.900896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.452117 (E_RNA) where: Base-Base interactions energy: -783.684 where: short stacking energy: -315.614 Base-Backbone interact. energy: 5.580 local terms energy: -307.347639 where: bonds (distance) C4'-P energy: -54.571 bonds (distance) P-C4' energy: -57.673 flat angles C4'-P-C4' energy: -63.780 flat angles P-C4'-P energy: -35.760 tors. eta vs tors. theta energy: -95.564 Dist. restrs. and SS energy: 18.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -1039.985099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.985099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.736933 (E_RNA) where: Base-Base interactions energy: -762.041 where: short stacking energy: -300.914 Base-Backbone interact. energy: -2.601 local terms energy: -298.095411 where: bonds (distance) C4'-P energy: -52.447 bonds (distance) P-C4' energy: -48.402 flat angles C4'-P-C4' energy: -64.429 flat angles P-C4'-P energy: -43.206 tors. eta vs tors. theta energy: -89.612 Dist. restrs. and SS energy: 22.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -1001.639200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.639200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.286936 (E_RNA) where: Base-Base interactions energy: -745.017 where: short stacking energy: -283.816 Base-Backbone interact. energy: 3.642 local terms energy: -274.911065 where: bonds (distance) C4'-P energy: -51.145 bonds (distance) P-C4' energy: -44.949 flat angles C4'-P-C4' energy: -67.764 flat angles P-C4'-P energy: -27.546 tors. eta vs tors. theta energy: -83.508 Dist. restrs. and SS energy: 14.648 (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: 10 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -991.865437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.865437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.974296 (E_RNA) where: Base-Base interactions energy: -719.191 where: short stacking energy: -292.906 Base-Backbone interact. energy: 5.252 local terms energy: -296.035037 where: bonds (distance) C4'-P energy: -40.057 bonds (distance) P-C4' energy: -52.608 flat angles C4'-P-C4' energy: -61.955 flat angles P-C4'-P energy: -47.294 tors. eta vs tors. theta energy: -94.121 Dist. restrs. and SS energy: 18.109 (S_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: 391 Temperature: 1.250000 Total energy: -954.478244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.478244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.438549 (E_RNA) where: Base-Base interactions energy: -713.790 where: short stacking energy: -284.930 Base-Backbone interact. energy: 1.220 local terms energy: -258.868721 where: bonds (distance) C4'-P energy: -41.384 bonds (distance) P-C4' energy: -44.787 flat angles C4'-P-C4' energy: -50.586 flat angles P-C4'-P energy: -46.550 tors. eta vs tors. theta energy: -75.561 Dist. restrs. and SS energy: 16.960 (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: 1 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -875.328172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.328172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.527310 (E_RNA) where: Base-Base interactions energy: -660.036 where: short stacking energy: -249.575 Base-Backbone interact. energy: -0.702 local terms energy: -231.789451 where: bonds (distance) C4'-P energy: -31.900 bonds (distance) P-C4' energy: -44.084 flat angles C4'-P-C4' energy: -51.121 flat angles P-C4'-P energy: -33.344 tors. eta vs tors. theta energy: -71.340 Dist. restrs. and SS energy: 17.199 (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: 5 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -891.616217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.616217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.935155 (E_RNA) where: Base-Base interactions energy: -691.866 where: short stacking energy: -283.428 Base-Backbone interact. energy: 0.423 local terms energy: -217.492349 where: bonds (distance) C4'-P energy: -30.971 bonds (distance) P-C4' energy: -39.058 flat angles C4'-P-C4' energy: -47.706 flat angles P-C4'-P energy: -28.862 tors. eta vs tors. theta energy: -70.894 Dist. restrs. and SS energy: 17.319 (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: 8 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -1125.929153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.929153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.458141 (E_RNA) where: Base-Base interactions energy: -824.847 where: short stacking energy: -333.430 Base-Backbone interact. energy: 5.290 local terms energy: -322.901335 where: bonds (distance) C4'-P energy: -54.415 bonds (distance) P-C4' energy: -55.785 flat angles C4'-P-C4' energy: -68.167 flat angles P-C4'-P energy: -48.071 tors. eta vs tors. theta energy: -96.462 Dist. restrs. and SS energy: 16.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -1092.106764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.106764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.716315 (E_RNA) where: Base-Base interactions energy: -799.180 where: short stacking energy: -324.648 Base-Backbone interact. energy: -1.368 local terms energy: -310.168501 where: bonds (distance) C4'-P energy: -55.941 bonds (distance) P-C4' energy: -50.140 flat angles C4'-P-C4' energy: -68.113 flat angles P-C4'-P energy: -45.070 tors. eta vs tors. theta energy: -90.905 Dist. restrs. and SS energy: 18.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -1087.867511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.867511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.834951 (E_RNA) where: Base-Base interactions energy: -790.460 where: short stacking energy: -311.234 Base-Backbone interact. energy: 1.053 local terms energy: -317.428083 where: bonds (distance) C4'-P energy: -55.213 bonds (distance) P-C4' energy: -56.511 flat angles C4'-P-C4' energy: -68.320 flat angles P-C4'-P energy: -45.997 tors. eta vs tors. theta energy: -91.387 Dist. restrs. and SS energy: 18.967 (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: 3 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -1059.169046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.169046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.529044 (E_RNA) where: Base-Base interactions energy: -784.075 where: short stacking energy: -309.098 Base-Backbone interact. energy: 5.091 local terms energy: -299.545344 where: bonds (distance) C4'-P energy: -59.661 bonds (distance) P-C4' energy: -54.926 flat angles C4'-P-C4' energy: -61.399 flat angles P-C4'-P energy: -40.456 tors. eta vs tors. theta energy: -83.104 Dist. restrs. and SS energy: 19.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -1041.239813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.239813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.415732 (E_RNA) where: Base-Base interactions energy: -740.388 where: short stacking energy: -306.193 Base-Backbone interact. energy: -2.080 local terms energy: -314.948169 where: bonds (distance) C4'-P energy: -54.125 bonds (distance) P-C4' energy: -57.035 flat angles C4'-P-C4' energy: -62.571 flat angles P-C4'-P energy: -46.392 tors. eta vs tors. theta energy: -94.825 Dist. restrs. and SS energy: 16.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -1045.163581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.163581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.038869 (E_RNA) where: Base-Base interactions energy: -763.788 where: short stacking energy: -305.202 Base-Backbone interact. energy: -1.632 local terms energy: -297.619071 where: bonds (distance) C4'-P energy: -49.037 bonds (distance) P-C4' energy: -54.049 flat angles C4'-P-C4' energy: -65.193 flat angles P-C4'-P energy: -38.869 tors. eta vs tors. theta energy: -90.471 Dist. restrs. and SS energy: 17.875 (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: 10 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -1014.049821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.049821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.537623 (E_RNA) where: Base-Base interactions energy: -753.771 where: short stacking energy: -310.916 Base-Backbone interact. energy: 4.340 local terms energy: -287.106814 where: bonds (distance) C4'-P energy: -46.065 bonds (distance) P-C4' energy: -46.171 flat angles C4'-P-C4' energy: -58.627 flat angles P-C4'-P energy: -41.051 tors. eta vs tors. theta energy: -95.192 Dist. restrs. and SS energy: 22.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -985.816654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.816654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.806582 (E_RNA) where: Base-Base interactions energy: -738.200 where: short stacking energy: -291.894 Base-Backbone interact. energy: -0.773 local terms energy: -261.833430 where: bonds (distance) C4'-P energy: -46.146 bonds (distance) P-C4' energy: -46.383 flat angles C4'-P-C4' energy: -55.161 flat angles P-C4'-P energy: -30.387 tors. eta vs tors. theta energy: -83.757 Dist. restrs. and SS energy: 14.990 (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: 5 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -928.329550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.329550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.927401 (E_RNA) where: Base-Base interactions energy: -691.744 where: short stacking energy: -262.097 Base-Backbone interact. energy: 1.676 local terms energy: -253.858555 where: bonds (distance) C4'-P energy: -45.305 bonds (distance) P-C4' energy: -50.859 flat angles C4'-P-C4' energy: -58.176 flat angles P-C4'-P energy: -36.428 tors. eta vs tors. theta energy: -63.091 Dist. restrs. and SS energy: 15.598 (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: 1 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -889.459542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.459542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.890296 (E_RNA) where: Base-Base interactions energy: -683.526 where: short stacking energy: -263.029 Base-Backbone interact. energy: 11.710 local terms energy: -238.073979 where: bonds (distance) C4'-P energy: -43.511 bonds (distance) P-C4' energy: -38.732 flat angles C4'-P-C4' energy: -57.722 flat angles P-C4'-P energy: -30.000 tors. eta vs tors. theta energy: -68.110 Dist. restrs. and SS energy: 20.431 (S_DIST_RNA) chem. 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: -1113.321418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.321418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.521738 (E_RNA) where: Base-Base interactions energy: -807.039 where: short stacking energy: -319.660 Base-Backbone interact. energy: -1.451 local terms energy: -319.031905 where: bonds (distance) C4'-P energy: -59.583 bonds (distance) P-C4' energy: -55.232 flat angles C4'-P-C4' energy: -62.501 flat angles P-C4'-P energy: -47.599 tors. eta vs tors. theta energy: -94.118 Dist. restrs. and SS energy: 14.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -1097.132034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.132034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.398268 (E_RNA) where: Base-Base interactions energy: -807.674 where: short stacking energy: -330.917 Base-Backbone interact. energy: -0.386 local terms energy: -307.338595 where: bonds (distance) C4'-P energy: -47.849 bonds (distance) P-C4' energy: -50.822 flat angles C4'-P-C4' energy: -69.678 flat angles P-C4'-P energy: -44.715 tors. eta vs tors. theta energy: -94.274 Dist. restrs. and SS energy: 18.266 (S_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: 393 Temperature: 1.000000 Total energy: -1076.944772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.944772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.354520 (E_RNA) where: Base-Base interactions energy: -789.307 where: short stacking energy: -321.503 Base-Backbone interact. energy: 5.253 local terms energy: -313.299807 where: bonds (distance) C4'-P energy: -54.570 bonds (distance) P-C4' energy: -50.248 flat angles C4'-P-C4' energy: -66.483 flat angles P-C4'-P energy: -50.539 tors. eta vs tors. theta energy: -91.460 Dist. restrs. and SS energy: 20.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -1069.141392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.141392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.469909 (E_RNA) where: Base-Base interactions energy: -778.156 where: short stacking energy: -316.111 Base-Backbone interact. energy: 0.420 local terms energy: -312.733998 where: bonds (distance) C4'-P energy: -57.141 bonds (distance) P-C4' energy: -54.427 flat angles C4'-P-C4' energy: -63.575 flat angles P-C4'-P energy: -45.184 tors. eta vs tors. theta energy: -92.408 Dist. restrs. and SS energy: 21.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -1046.112657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.112657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.412695 (E_RNA) where: Base-Base interactions energy: -749.428 where: short stacking energy: -298.668 Base-Backbone interact. energy: -2.019 local terms energy: -307.965487 where: bonds (distance) C4'-P energy: -51.668 bonds (distance) P-C4' energy: -57.264 flat angles C4'-P-C4' energy: -65.478 flat angles P-C4'-P energy: -46.896 tors. eta vs tors. theta energy: -86.659 Dist. restrs. and SS energy: 13.300 (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: 2 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -1018.131379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.131379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.192926 (E_RNA) where: Base-Base interactions energy: -737.856 where: short stacking energy: -284.714 Base-Backbone interact. energy: 0.545 local terms energy: -299.881642 where: bonds (distance) C4'-P energy: -54.207 bonds (distance) P-C4' energy: -57.314 flat angles C4'-P-C4' energy: -65.861 flat angles P-C4'-P energy: -37.957 tors. eta vs tors. theta energy: -84.543 Dist. restrs. and SS energy: 19.062 (S_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: -1016.005645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.005645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.030708 (E_RNA) where: Base-Base interactions energy: -753.804 where: short stacking energy: -316.840 Base-Backbone interact. energy: 7.820 local terms energy: -291.047179 where: bonds (distance) C4'-P energy: -45.179 bonds (distance) P-C4' energy: -51.501 flat angles C4'-P-C4' energy: -60.138 flat angles P-C4'-P energy: -42.670 tors. eta vs tors. theta energy: -91.558 Dist. restrs. and SS energy: 21.025 (S_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: 393 Temperature: 1.250000 Total energy: -995.729900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.729900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.442673 (E_RNA) where: Base-Base interactions energy: -745.941 where: short stacking energy: -299.754 Base-Backbone interact. energy: 0.085 local terms energy: -267.586797 where: bonds (distance) C4'-P energy: -46.542 bonds (distance) P-C4' energy: -39.160 flat angles C4'-P-C4' energy: -57.251 flat angles P-C4'-P energy: -39.254 tors. eta vs tors. theta energy: -85.379 Dist. restrs. and SS energy: 17.713 (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: 393 Temperature: 1.300000 Total energy: -925.757791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.757791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.766103 (E_RNA) where: Base-Base interactions energy: -681.122 where: short stacking energy: -270.269 Base-Backbone interact. energy: 0.172 local terms energy: -261.816043 where: bonds (distance) C4'-P energy: -48.102 bonds (distance) P-C4' energy: -51.031 flat angles C4'-P-C4' energy: -47.118 flat angles P-C4'-P energy: -44.834 tors. eta vs tors. theta energy: -70.732 Dist. restrs. and SS energy: 17.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -910.345606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.345606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.438519 (E_RNA) where: Base-Base interactions energy: -675.414 where: short stacking energy: -258.614 Base-Backbone interact. energy: 4.735 local terms energy: -254.759374 where: bonds (distance) C4'-P energy: -50.304 bonds (distance) P-C4' energy: -45.875 flat angles C4'-P-C4' energy: -52.827 flat angles P-C4'-P energy: -37.100 tors. eta vs tors. theta energy: -68.652 Dist. restrs. and SS energy: 15.093 (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: 394 Temperature: 0.900000 Total energy: -1112.862146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.862146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.639889 (E_RNA) where: Base-Base interactions energy: -805.683 where: short stacking energy: -322.118 Base-Backbone interact. energy: -0.148 local terms energy: -322.808290 where: bonds (distance) C4'-P energy: -56.085 bonds (distance) P-C4' energy: -51.912 flat angles C4'-P-C4' energy: -67.120 flat angles P-C4'-P energy: -53.128 tors. eta vs tors. theta energy: -94.563 Dist. restrs. and SS energy: 15.778 (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: 6 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -1091.019223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.019223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.418998 (E_RNA) where: Base-Base interactions energy: -806.086 where: short stacking energy: -328.705 Base-Backbone interact. energy: 0.572 local terms energy: -300.905648 where: bonds (distance) C4'-P energy: -47.539 bonds (distance) P-C4' energy: -62.820 flat angles C4'-P-C4' energy: -58.197 flat angles P-C4'-P energy: -41.378 tors. eta vs tors. theta energy: -90.972 Dist. restrs. and SS energy: 15.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -1073.712815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.712815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.083036 (E_RNA) where: Base-Base interactions energy: -784.909 where: short stacking energy: -313.464 Base-Backbone interact. energy: -1.363 local terms energy: -307.811085 where: bonds (distance) C4'-P energy: -55.746 bonds (distance) P-C4' energy: -55.411 flat angles C4'-P-C4' energy: -71.088 flat angles P-C4'-P energy: -40.558 tors. eta vs tors. theta energy: -85.008 Dist. restrs. and SS energy: 20.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -1076.612691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.612691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.094833 (E_RNA) where: Base-Base interactions energy: -772.533 where: short stacking energy: -322.421 Base-Backbone interact. energy: -1.485 local terms energy: -324.077053 where: bonds (distance) C4'-P energy: -59.866 bonds (distance) P-C4' energy: -57.754 flat angles C4'-P-C4' energy: -65.949 flat angles P-C4'-P energy: -47.111 tors. eta vs tors. theta energy: -93.397 Dist. restrs. and SS energy: 21.482 (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: 9 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -1051.285527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.285527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.152211 (E_RNA) where: Base-Base interactions energy: -766.601 where: short stacking energy: -309.457 Base-Backbone interact. energy: -1.047 local terms energy: -298.504680 where: bonds (distance) C4'-P energy: -51.911 bonds (distance) P-C4' energy: -61.450 flat angles C4'-P-C4' energy: -58.507 flat angles P-C4'-P energy: -34.356 tors. eta vs tors. theta energy: -92.281 Dist. restrs. and SS energy: 14.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -1021.187987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.187987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.243403 (E_RNA) where: Base-Base interactions energy: -760.308 where: short stacking energy: -308.539 Base-Backbone interact. energy: 0.541 local terms energy: -282.476726 where: bonds (distance) C4'-P energy: -51.993 bonds (distance) P-C4' energy: -45.474 flat angles C4'-P-C4' energy: -65.578 flat angles P-C4'-P energy: -27.500 tors. eta vs tors. theta energy: -91.933 Dist. restrs. and SS energy: 21.055 (S_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: 394 Temperature: 1.200000 Total energy: -1005.658937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.658937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.826628 (E_RNA) where: Base-Base interactions energy: -739.384 where: short stacking energy: -290.019 Base-Backbone interact. energy: 0.547 local terms energy: -282.989671 where: bonds (distance) C4'-P energy: -49.678 bonds (distance) P-C4' energy: -50.954 flat angles C4'-P-C4' energy: -57.570 flat angles P-C4'-P energy: -40.552 tors. eta vs tors. theta energy: -84.235 Dist. restrs. and SS energy: 16.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -986.330796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.330796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.920324 (E_RNA) where: Base-Base interactions energy: -746.772 where: short stacking energy: -306.177 Base-Backbone interact. energy: 6.789 local terms energy: -268.937299 where: bonds (distance) C4'-P energy: -46.362 bonds (distance) P-C4' energy: -38.433 flat angles C4'-P-C4' energy: -60.796 flat angles P-C4'-P energy: -34.491 tors. eta vs tors. theta energy: -88.856 Dist. restrs. and SS energy: 22.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -901.921109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.921109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.930338 (E_RNA) where: Base-Base interactions energy: -666.287 where: short stacking energy: -248.456 Base-Backbone interact. energy: -2.757 local terms energy: -252.886329 where: bonds (distance) C4'-P energy: -50.872 bonds (distance) P-C4' energy: -45.545 flat angles C4'-P-C4' energy: -43.147 flat angles P-C4'-P energy: -35.200 tors. eta vs tors. theta energy: -78.123 Dist. restrs. and SS energy: 20.009 (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: 1 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -922.845990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.845990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.862021 (E_RNA) where: Base-Base interactions energy: -670.376 where: short stacking energy: -267.465 Base-Backbone interact. energy: -0.926 local terms energy: -269.559307 where: bonds (distance) C4'-P energy: -47.072 bonds (distance) P-C4' energy: -55.806 flat angles C4'-P-C4' energy: -52.803 flat angles P-C4'-P energy: -37.905 tors. eta vs tors. theta energy: -75.974 Dist. restrs. and SS energy: 18.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -1122.308861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.308861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.890678 (E_RNA) where: Base-Base interactions energy: -816.852 where: short stacking energy: -325.170 Base-Backbone interact. energy: -2.577 local terms energy: -317.461298 where: bonds (distance) C4'-P energy: -60.415 bonds (distance) P-C4' energy: -52.477 flat angles C4'-P-C4' energy: -68.758 flat angles P-C4'-P energy: -41.508 tors. eta vs tors. theta energy: -94.304 Dist. restrs. and SS energy: 14.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -1107.752553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.752553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.952915 (E_RNA) where: Base-Base interactions energy: -799.050 where: short stacking energy: -324.840 Base-Backbone interact. energy: -1.817 local terms energy: -322.085234 where: bonds (distance) C4'-P energy: -52.676 bonds (distance) P-C4' energy: -64.976 flat angles C4'-P-C4' energy: -63.261 flat angles P-C4'-P energy: -47.115 tors. eta vs tors. theta energy: -94.057 Dist. restrs. and SS energy: 15.200 (S_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: 395 Temperature: 1.000000 Total energy: -1098.603156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.603156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.507200 (E_RNA) where: Base-Base interactions energy: -798.767 where: short stacking energy: -322.796 Base-Backbone interact. energy: 1.716 local terms energy: -322.456162 where: bonds (distance) C4'-P energy: -51.860 bonds (distance) P-C4' energy: -61.542 flat angles C4'-P-C4' energy: -66.173 flat angles P-C4'-P energy: -48.661 tors. eta vs tors. theta energy: -94.220 Dist. restrs. and SS energy: 20.904 (S_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: 395 Temperature: 1.050000 Total energy: -1067.796030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.796030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.116110 (E_RNA) where: Base-Base interactions energy: -782.643 where: short stacking energy: -318.515 Base-Backbone interact. energy: -0.649 local terms energy: -299.823414 where: bonds (distance) C4'-P energy: -51.327 bonds (distance) P-C4' energy: -52.616 flat angles C4'-P-C4' energy: -59.506 flat angles P-C4'-P energy: -43.441 tors. eta vs tors. theta energy: -92.934 Dist. restrs. and SS energy: 15.320 (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: 3 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -1040.370003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.370003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.466108 (E_RNA) where: Base-Base interactions energy: -764.495 where: short stacking energy: -301.482 Base-Backbone interact. energy: -0.358 local terms energy: -297.613456 where: bonds (distance) C4'-P energy: -47.535 bonds (distance) P-C4' energy: -53.634 flat angles C4'-P-C4' energy: -59.563 flat angles P-C4'-P energy: -43.002 tors. eta vs tors. theta energy: -93.880 Dist. restrs. and SS energy: 22.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -1024.638701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.638701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.659043 (E_RNA) where: Base-Base interactions energy: -761.962 where: short stacking energy: -294.397 Base-Backbone interact. energy: 2.458 local terms energy: -283.154786 where: bonds (distance) C4'-P energy: -49.374 bonds (distance) P-C4' energy: -42.496 flat angles C4'-P-C4' energy: -58.844 flat angles P-C4'-P energy: -43.393 tors. eta vs tors. theta energy: -89.049 Dist. restrs. and SS energy: 18.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -1025.537194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.537194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.752818 (E_RNA) where: Base-Base interactions energy: -759.299 where: short stacking energy: -301.645 Base-Backbone interact. energy: 1.098 local terms energy: -284.552334 where: bonds (distance) C4'-P energy: -46.725 bonds (distance) P-C4' energy: -53.000 flat angles C4'-P-C4' energy: -59.753 flat angles P-C4'-P energy: -37.052 tors. eta vs tors. theta energy: -88.022 Dist. restrs. and SS energy: 17.216 (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: 10 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -960.763506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.763506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.849259 (E_RNA) where: Base-Base interactions energy: -716.277 where: short stacking energy: -279.980 Base-Backbone interact. energy: 7.378 local terms energy: -274.950073 where: bonds (distance) C4'-P energy: -42.027 bonds (distance) P-C4' energy: -45.999 flat angles C4'-P-C4' energy: -56.125 flat angles P-C4'-P energy: -47.898 tors. eta vs tors. theta energy: -82.900 Dist. restrs. and SS energy: 23.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -935.806298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.806298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.655949 (E_RNA) where: Base-Base interactions energy: -677.826 where: short stacking energy: -247.163 Base-Backbone interact. energy: 0.660 local terms energy: -274.489401 where: bonds (distance) C4'-P energy: -50.893 bonds (distance) P-C4' energy: -57.219 flat angles C4'-P-C4' energy: -54.434 flat angles P-C4'-P energy: -36.439 tors. eta vs tors. theta energy: -75.505 Dist. restrs. and SS energy: 15.850 (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: 1 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -923.328191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.328191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.241139 (E_RNA) where: Base-Base interactions energy: -687.762 where: short stacking energy: -253.973 Base-Backbone interact. energy: -0.222 local terms energy: -251.257202 where: bonds (distance) C4'-P energy: -46.122 bonds (distance) P-C4' energy: -46.472 flat angles C4'-P-C4' energy: -51.099 flat angles P-C4'-P energy: -36.627 tors. eta vs tors. theta energy: -70.937 Dist. restrs. and SS energy: 15.913 (S_DIST_RNA) chem. 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: -1121.770186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.770186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.056202 (E_RNA) where: Base-Base interactions energy: -821.885 where: short stacking energy: -333.305 Base-Backbone interact. energy: 4.863 local terms energy: -319.033600 where: bonds (distance) C4'-P energy: -58.850 bonds (distance) P-C4' energy: -65.395 flat angles C4'-P-C4' energy: -67.077 flat angles P-C4'-P energy: -38.574 tors. eta vs tors. theta energy: -89.137 Dist. restrs. and SS energy: 14.286 (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: 396 Temperature: 0.950000 Total energy: -1102.184007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.184007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.155769 (E_RNA) where: Base-Base interactions energy: -806.349 where: short stacking energy: -328.081 Base-Backbone interact. energy: 1.699 local terms energy: -313.505606 where: bonds (distance) C4'-P energy: -54.457 bonds (distance) P-C4' energy: -59.129 flat angles C4'-P-C4' energy: -66.405 flat angles P-C4'-P energy: -41.977 tors. eta vs tors. theta energy: -91.537 Dist. restrs. and SS energy: 15.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -1099.687535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.687535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.331718 (E_RNA) where: Base-Base interactions energy: -814.322 where: short stacking energy: -329.909 Base-Backbone interact. energy: 0.739 local terms energy: -300.748492 where: bonds (distance) C4'-P energy: -52.461 bonds (distance) P-C4' energy: -53.043 flat angles C4'-P-C4' energy: -66.345 flat angles P-C4'-P energy: -35.768 tors. eta vs tors. theta energy: -93.131 Dist. restrs. and SS energy: 14.644 (S_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: 396 Temperature: 1.050000 Total energy: -1062.801741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.801741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.300611 (E_RNA) where: Base-Base interactions energy: -800.065 where: short stacking energy: -320.853 Base-Backbone interact. energy: -0.636 local terms energy: -285.599717 where: bonds (distance) C4'-P energy: -43.933 bonds (distance) P-C4' energy: -56.503 flat angles C4'-P-C4' energy: -66.974 flat angles P-C4'-P energy: -33.426 tors. eta vs tors. theta energy: -84.763 Dist. restrs. and SS energy: 23.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -1014.850765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.850765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.938819 (E_RNA) where: Base-Base interactions energy: -750.802 where: short stacking energy: -302.582 Base-Backbone interact. energy: 5.023 local terms energy: -288.159438 where: bonds (distance) C4'-P energy: -49.502 bonds (distance) P-C4' energy: -50.944 flat angles C4'-P-C4' energy: -59.863 flat angles P-C4'-P energy: -44.213 tors. eta vs tors. theta energy: -83.637 Dist. restrs. and SS energy: 19.088 (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: 3 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -1024.147208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.147208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.056443 (E_RNA) where: Base-Base interactions energy: -769.853 where: short stacking energy: -299.112 Base-Backbone interact. energy: 5.808 local terms energy: -280.011051 where: bonds (distance) C4'-P energy: -50.686 bonds (distance) P-C4' energy: -55.466 flat angles C4'-P-C4' energy: -52.137 flat angles P-C4'-P energy: -35.791 tors. eta vs tors. theta energy: -85.931 Dist. restrs. and SS energy: 19.909 (S_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: 396 Temperature: 1.200000 Total energy: -984.894258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.894258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.946571 (E_RNA) where: Base-Base interactions energy: -724.510 where: short stacking energy: -288.063 Base-Backbone interact. energy: -1.556 local terms energy: -273.880306 where: bonds (distance) C4'-P energy: -51.250 bonds (distance) P-C4' energy: -49.924 flat angles C4'-P-C4' energy: -57.018 flat angles P-C4'-P energy: -39.091 tors. eta vs tors. theta energy: -76.598 Dist. restrs. and SS energy: 15.052 (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: 10 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -963.334277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.334277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.472409 (E_RNA) where: Base-Base interactions energy: -726.590 where: short stacking energy: -292.230 Base-Backbone interact. energy: 4.953 local terms energy: -262.835701 where: bonds (distance) C4'-P energy: -50.276 bonds (distance) P-C4' energy: -41.885 flat angles C4'-P-C4' energy: -58.786 flat angles P-C4'-P energy: -32.272 tors. eta vs tors. theta energy: -79.616 Dist. restrs. and SS energy: 21.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -941.049630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.049630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.010624 (E_RNA) where: Base-Base interactions energy: -690.913 where: short stacking energy: -271.485 Base-Backbone interact. energy: -0.843 local terms energy: -267.254563 where: bonds (distance) C4'-P energy: -43.791 bonds (distance) P-C4' energy: -49.493 flat angles C4'-P-C4' energy: -60.531 flat angles P-C4'-P energy: -36.946 tors. eta vs tors. theta energy: -76.494 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: 10, replica: 5 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -890.104993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.104993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.071566 (E_RNA) where: Base-Base interactions energy: -659.826 where: short stacking energy: -257.682 Base-Backbone interact. energy: -0.300 local terms energy: -249.945415 where: bonds (distance) C4'-P energy: -52.702 bonds (distance) P-C4' energy: -47.219 flat angles C4'-P-C4' energy: -55.598 flat angles P-C4'-P energy: -24.138 tors. eta vs tors. theta energy: -70.288 Dist. restrs. and SS energy: 19.967 (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: 397 Temperature: 0.900000 Total energy: -1119.662381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.662381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.588549 (E_RNA) where: Base-Base interactions energy: -821.176 where: short stacking energy: -339.140 Base-Backbone interact. energy: 4.639 local terms energy: -318.050895 where: bonds (distance) C4'-P energy: -56.548 bonds (distance) P-C4' energy: -61.827 flat angles C4'-P-C4' energy: -69.288 flat angles P-C4'-P energy: -37.684 tors. eta vs tors. theta energy: -92.704 Dist. restrs. and SS energy: 14.926 (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: 9 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -1090.465759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.465759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.169869 (E_RNA) where: Base-Base interactions energy: -802.785 where: short stacking energy: -320.890 Base-Backbone interact. energy: 1.648 local terms energy: -306.033488 where: bonds (distance) C4'-P energy: -49.000 bonds (distance) P-C4' energy: -54.311 flat angles C4'-P-C4' energy: -64.606 flat angles P-C4'-P energy: -43.116 tors. eta vs tors. theta energy: -95.000 Dist. restrs. and SS energy: 16.704 (S_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: 397 Temperature: 1.000000 Total energy: -1081.956148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.956148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.850153 (E_RNA) where: Base-Base interactions energy: -783.784 where: short stacking energy: -319.257 Base-Backbone interact. energy: -1.788 local terms energy: -311.277581 where: bonds (distance) C4'-P energy: -47.850 bonds (distance) P-C4' energy: -51.191 flat angles C4'-P-C4' energy: -71.293 flat angles P-C4'-P energy: -45.533 tors. eta vs tors. theta energy: -95.411 Dist. restrs. and SS energy: 14.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -1047.604870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.604870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.277266 (E_RNA) where: Base-Base interactions energy: -750.071 where: short stacking energy: -288.972 Base-Backbone interact. energy: -1.083 local terms energy: -314.123103 where: bonds (distance) C4'-P energy: -53.377 bonds (distance) P-C4' energy: -62.085 flat angles C4'-P-C4' energy: -63.560 flat angles P-C4'-P energy: -46.075 tors. eta vs tors. theta energy: -89.026 Dist. restrs. and SS energy: 17.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -1051.484223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.484223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.879030 (E_RNA) where: Base-Base interactions energy: -785.468 where: short stacking energy: -315.410 Base-Backbone interact. energy: 2.146 local terms energy: -290.556392 where: bonds (distance) C4'-P energy: -57.465 bonds (distance) P-C4' energy: -46.806 flat angles C4'-P-C4' energy: -61.156 flat angles P-C4'-P energy: -32.033 tors. eta vs tors. theta energy: -93.097 Dist. restrs. and SS energy: 22.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -1014.072211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.072211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.154166 (E_RNA) where: Base-Base interactions energy: -750.013 where: short stacking energy: -301.816 Base-Backbone interact. energy: 5.867 local terms energy: -293.007682 where: bonds (distance) C4'-P energy: -42.523 bonds (distance) P-C4' energy: -56.513 flat angles C4'-P-C4' energy: -57.101 flat angles P-C4'-P energy: -46.830 tors. eta vs tors. theta energy: -90.040 Dist. restrs. and SS energy: 23.082 (S_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: 397 Temperature: 1.200000 Total energy: -984.965953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.965953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.432561 (E_RNA) where: Base-Base interactions energy: -732.989 where: short stacking energy: -284.599 Base-Backbone interact. energy: 3.249 local terms energy: -271.692951 where: bonds (distance) C4'-P energy: -53.353 bonds (distance) P-C4' energy: -53.000 flat angles C4'-P-C4' energy: -49.253 flat angles P-C4'-P energy: -35.343 tors. eta vs tors. theta energy: -80.743 Dist. restrs. and SS energy: 16.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -953.079847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.079847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.591252 (E_RNA) where: Base-Base interactions energy: -719.753 where: short stacking energy: -283.831 Base-Backbone interact. energy: 4.498 local terms energy: -255.336314 where: bonds (distance) C4'-P energy: -37.446 bonds (distance) P-C4' energy: -32.364 flat angles C4'-P-C4' energy: -58.325 flat angles P-C4'-P energy: -44.525 tors. eta vs tors. theta energy: -82.677 Dist. restrs. and SS energy: 17.511 (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: 1 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -932.625847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.625847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.267382 (E_RNA) where: Base-Base interactions energy: -713.097 where: short stacking energy: -271.386 Base-Backbone interact. energy: 5.699 local terms energy: -241.869459 where: bonds (distance) C4'-P energy: -33.302 bonds (distance) P-C4' energy: -38.865 flat angles C4'-P-C4' energy: -62.888 flat angles P-C4'-P energy: -37.644 tors. eta vs tors. theta energy: -69.170 Dist. restrs. and SS energy: 16.642 (S_DIST_RNA) chem. 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: -883.670204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.670204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.731963 (E_RNA) where: Base-Base interactions energy: -665.354 where: short stacking energy: -249.960 Base-Backbone interact. energy: 1.660 local terms energy: -240.037505 where: bonds (distance) C4'-P energy: -50.443 bonds (distance) P-C4' energy: -41.128 flat angles C4'-P-C4' energy: -55.305 flat angles P-C4'-P energy: -32.331 tors. eta vs tors. theta energy: -60.831 Dist. restrs. and SS energy: 20.062 (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: 9 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -1128.620478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.620478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.253884 (E_RNA) where: Base-Base interactions energy: -812.715 where: short stacking energy: -329.223 Base-Backbone interact. energy: 3.218 local terms energy: -333.756840 where: bonds (distance) C4'-P energy: -52.062 bonds (distance) P-C4' energy: -62.880 flat angles C4'-P-C4' energy: -70.924 flat angles P-C4'-P energy: -53.663 tors. eta vs tors. theta energy: -94.227 Dist. restrs. and SS energy: 14.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -1104.801483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.801483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.995494 (E_RNA) where: Base-Base interactions energy: -794.889 where: short stacking energy: -322.783 Base-Backbone interact. energy: 5.193 local terms energy: -328.299261 where: bonds (distance) C4'-P energy: -60.320 bonds (distance) P-C4' energy: -64.593 flat angles C4'-P-C4' energy: -68.204 flat angles P-C4'-P energy: -41.142 tors. eta vs tors. theta energy: -94.039 Dist. restrs. and SS energy: 13.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -1087.025136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.025136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.686292 (E_RNA) where: Base-Base interactions energy: -799.289 where: short stacking energy: -318.399 Base-Backbone interact. energy: 0.501 local terms energy: -307.898341 where: bonds (distance) C4'-P energy: -54.096 bonds (distance) P-C4' energy: -62.250 flat angles C4'-P-C4' energy: -61.969 flat angles P-C4'-P energy: -38.842 tors. eta vs tors. theta energy: -90.741 Dist. restrs. and SS energy: 19.661 (S_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: 398 Temperature: 1.050000 Total energy: -1066.085654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.085654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.903532 (E_RNA) where: Base-Base interactions energy: -788.335 where: short stacking energy: -314.927 Base-Backbone interact. energy: 0.345 local terms energy: -294.913864 where: bonds (distance) C4'-P energy: -51.735 bonds (distance) P-C4' energy: -48.150 flat angles C4'-P-C4' energy: -54.460 flat angles P-C4'-P energy: -48.661 tors. eta vs tors. theta energy: -91.908 Dist. restrs. and SS energy: 16.818 (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: 4 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -1054.784746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.784746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.087301 (E_RNA) where: Base-Base interactions energy: -771.271 where: short stacking energy: -310.143 Base-Backbone interact. energy: 7.183 local terms energy: -310.999205 where: bonds (distance) C4'-P energy: -49.592 bonds (distance) P-C4' energy: -60.901 flat angles C4'-P-C4' energy: -69.861 flat angles P-C4'-P energy: -35.087 tors. eta vs tors. theta energy: -95.558 Dist. restrs. and SS energy: 20.303 (S_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: -1012.212059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.212059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.913442 (E_RNA) where: Base-Base interactions energy: -732.715 where: short stacking energy: -300.919 Base-Backbone interact. energy: -0.633 local terms energy: -296.564833 where: bonds (distance) C4'-P energy: -47.626 bonds (distance) P-C4' energy: -50.805 flat angles C4'-P-C4' energy: -62.178 flat angles P-C4'-P energy: -47.059 tors. eta vs tors. theta energy: -88.897 Dist. restrs. and SS energy: 17.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -983.579833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.579833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.547261 (E_RNA) where: Base-Base interactions energy: -716.614 where: short stacking energy: -281.258 Base-Backbone interact. energy: 4.590 local terms energy: -290.522910 where: bonds (distance) C4'-P energy: -46.609 bonds (distance) P-C4' energy: -52.901 flat angles C4'-P-C4' energy: -66.414 flat angles P-C4'-P energy: -41.641 tors. eta vs tors. theta energy: -82.957 Dist. restrs. and SS energy: 18.967 (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: 10 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -961.490102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.490102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.250296 (E_RNA) where: Base-Base interactions energy: -726.957 where: short stacking energy: -289.382 Base-Backbone interact. energy: 3.397 local terms energy: -260.690717 where: bonds (distance) C4'-P energy: -43.277 bonds (distance) P-C4' energy: -39.570 flat angles C4'-P-C4' energy: -58.245 flat angles P-C4'-P energy: -43.665 tors. eta vs tors. theta energy: -75.934 Dist. restrs. and SS energy: 22.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -886.926030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.926030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.847515 (E_RNA) where: Base-Base interactions energy: -657.604 where: short stacking energy: -267.173 Base-Backbone interact. energy: 0.391 local terms energy: -247.634284 where: bonds (distance) C4'-P energy: -34.475 bonds (distance) P-C4' energy: -51.317 flat angles C4'-P-C4' energy: -57.605 flat angles P-C4'-P energy: -27.486 tors. eta vs tors. theta energy: -76.751 Dist. restrs. and SS energy: 17.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -883.140209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.140209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.411152 (E_RNA) where: Base-Base interactions energy: -680.266 where: short stacking energy: -258.628 Base-Backbone interact. energy: 5.560 local terms energy: -221.705106 where: bonds (distance) C4'-P energy: -45.556 bonds (distance) P-C4' energy: -36.321 flat angles C4'-P-C4' energy: -49.700 flat angles P-C4'-P energy: -20.634 tors. eta vs tors. theta energy: -69.494 Dist. restrs. and SS energy: 13.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -1127.305742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.305742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.295159 (E_RNA) where: Base-Base interactions energy: -815.165 where: short stacking energy: -344.724 Base-Backbone interact. energy: -0.709 local terms energy: -325.421161 where: bonds (distance) C4'-P energy: -55.088 bonds (distance) P-C4' energy: -61.027 flat angles C4'-P-C4' energy: -69.978 flat angles P-C4'-P energy: -41.647 tors. eta vs tors. theta energy: -97.682 Dist. restrs. and SS energy: 13.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -1098.266204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.266204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.606868 (E_RNA) where: Base-Base interactions energy: -790.693 where: short stacking energy: -324.088 Base-Backbone interact. energy: 1.567 local terms energy: -328.481210 where: bonds (distance) C4'-P energy: -57.004 bonds (distance) P-C4' energy: -60.181 flat angles C4'-P-C4' energy: -65.519 flat angles P-C4'-P energy: -51.798 tors. eta vs tors. theta energy: -93.979 Dist. restrs. and SS energy: 19.341 (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: 8 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -1082.856759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.856759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.878628 (E_RNA) where: Base-Base interactions energy: -789.940 where: short stacking energy: -320.528 Base-Backbone interact. energy: 2.458 local terms energy: -308.397383 where: bonds (distance) C4'-P energy: -43.710 bonds (distance) P-C4' energy: -58.817 flat angles C4'-P-C4' energy: -60.158 flat angles P-C4'-P energy: -51.042 tors. eta vs tors. theta energy: -94.670 Dist. restrs. and SS energy: 13.022 (S_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: 399 Temperature: 1.050000 Total energy: -1054.354121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.354121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.147736 (E_RNA) where: Base-Base interactions energy: -769.722 where: short stacking energy: -305.572 Base-Backbone interact. energy: -1.324 local terms energy: -298.101918 where: bonds (distance) C4'-P energy: -51.456 bonds (distance) P-C4' energy: -57.523 flat angles C4'-P-C4' energy: -55.037 flat angles P-C4'-P energy: -43.516 tors. eta vs tors. theta energy: -90.570 Dist. restrs. and SS energy: 14.794 (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: 399 Temperature: 1.100000 Total energy: -1042.881268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.881268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.988188 (E_RNA) where: Base-Base interactions energy: -767.211 where: short stacking energy: -302.285 Base-Backbone interact. energy: -0.258 local terms energy: -294.520042 where: bonds (distance) C4'-P energy: -54.475 bonds (distance) P-C4' energy: -53.496 flat angles C4'-P-C4' energy: -66.208 flat angles P-C4'-P energy: -28.966 tors. eta vs tors. theta energy: -91.375 Dist. restrs. and SS energy: 19.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -1025.221544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.221544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.010685 (E_RNA) where: Base-Base interactions energy: -752.122 where: short stacking energy: -302.553 Base-Backbone interact. energy: -0.861 local terms energy: -294.027801 where: bonds (distance) C4'-P energy: -47.952 bonds (distance) P-C4' energy: -58.265 flat angles C4'-P-C4' energy: -64.257 flat angles P-C4'-P energy: -38.613 tors. eta vs tors. theta energy: -84.940 Dist. restrs. and SS energy: 21.789 (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: 7 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -1012.194213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.194213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.894878 (E_RNA) where: Base-Base interactions energy: -750.494 where: short stacking energy: -301.098 Base-Backbone interact. energy: 1.073 local terms energy: -278.474501 where: bonds (distance) C4'-P energy: -49.917 bonds (distance) P-C4' energy: -40.937 flat angles C4'-P-C4' energy: -59.253 flat angles P-C4'-P energy: -37.069 tors. eta vs tors. theta energy: -91.298 Dist. restrs. and SS energy: 15.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -956.793772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.793772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.423982 (E_RNA) where: Base-Base interactions energy: -706.815 where: short stacking energy: -282.143 Base-Backbone interact. energy: 1.707 local terms energy: -268.315663 where: bonds (distance) C4'-P energy: -35.950 bonds (distance) P-C4' energy: -60.135 flat angles C4'-P-C4' energy: -57.868 flat angles P-C4'-P energy: -35.191 tors. eta vs tors. theta energy: -79.171 Dist. restrs. and SS energy: 16.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -940.029513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.029513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.099554 (E_RNA) where: Base-Base interactions energy: -696.929 where: short stacking energy: -266.431 Base-Backbone interact. energy: 5.817 local terms energy: -262.987374 where: bonds (distance) C4'-P energy: -40.361 bonds (distance) P-C4' energy: -42.397 flat angles C4'-P-C4' energy: -59.383 flat angles P-C4'-P energy: -39.705 tors. eta vs tors. theta energy: -81.141 Dist. restrs. and SS energy: 14.070 (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: 1 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -904.005721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.005721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.331899 (E_RNA) where: Base-Base interactions energy: -687.018 where: short stacking energy: -257.431 Base-Backbone interact. energy: 5.137 local terms energy: -240.450408 where: bonds (distance) C4'-P energy: -32.641 bonds (distance) P-C4' energy: -52.456 flat angles C4'-P-C4' energy: -46.736 flat angles P-C4'-P energy: -37.947 tors. eta vs tors. theta energy: -70.671 Dist. restrs. and SS energy: 18.326 (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: 9 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -1147.558179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.558179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1161.581065 (E_RNA) where: Base-Base interactions energy: -820.785 where: short stacking energy: -341.287 Base-Backbone interact. energy: -0.558 local terms energy: -340.238242 where: bonds (distance) C4'-P energy: -56.903 bonds (distance) P-C4' energy: -67.436 flat angles C4'-P-C4' energy: -71.785 flat angles P-C4'-P energy: -49.845 tors. eta vs tors. theta energy: -94.269 Dist. restrs. and SS energy: 14.023 (S_DIST_RNA) chem. 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: -1098.314038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.314038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.396861 (E_RNA) where: Base-Base interactions energy: -808.741 where: short stacking energy: -318.926 Base-Backbone interact. energy: 4.707 local terms energy: -316.362569 where: bonds (distance) C4'-P energy: -50.639 bonds (distance) P-C4' energy: -63.093 flat angles C4'-P-C4' energy: -62.845 flat angles P-C4'-P energy: -47.782 tors. eta vs tors. theta energy: -92.004 Dist. restrs. and SS energy: 22.083 (S_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: 400 Temperature: 1.000000 Total energy: -1075.613302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.613302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.447838 (E_RNA) where: Base-Base interactions energy: -773.490 where: short stacking energy: -315.074 Base-Backbone interact. energy: 0.774 local terms energy: -318.731488 where: bonds (distance) C4'-P energy: -52.578 bonds (distance) P-C4' energy: -61.107 flat angles C4'-P-C4' energy: -64.751 flat angles P-C4'-P energy: -48.120 tors. eta vs tors. theta energy: -92.176 Dist. restrs. and SS energy: 15.835 (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: 6 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -1075.654988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.654988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.533920 (E_RNA) where: Base-Base interactions energy: -790.287 where: short stacking energy: -319.411 Base-Backbone interact. energy: 1.079 local terms energy: -304.325798 where: bonds (distance) C4'-P energy: -56.679 bonds (distance) P-C4' energy: -50.176 flat angles C4'-P-C4' energy: -64.754 flat angles P-C4'-P energy: -35.178 tors. eta vs tors. theta energy: -97.539 Dist. restrs. and SS energy: 17.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -1060.669172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.669172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.398793 (E_RNA) where: Base-Base interactions energy: -783.847 where: short stacking energy: -301.892 Base-Backbone interact. energy: 4.276 local terms energy: -301.827901 where: bonds (distance) C4'-P energy: -45.326 bonds (distance) P-C4' energy: -55.515 flat angles C4'-P-C4' energy: -63.129 flat angles P-C4'-P energy: -45.588 tors. eta vs tors. theta energy: -92.270 Dist. restrs. and SS energy: 20.730 (S_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: -1014.400489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.400489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.689455 (E_RNA) where: Base-Base interactions energy: -743.891 where: short stacking energy: -299.809 Base-Backbone interact. energy: 0.784 local terms energy: -288.582777 where: bonds (distance) C4'-P energy: -44.079 bonds (distance) P-C4' energy: -52.212 flat angles C4'-P-C4' energy: -66.901 flat angles P-C4'-P energy: -39.225 tors. eta vs tors. theta energy: -86.166 Dist. restrs. and SS energy: 17.289 (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: 400 Temperature: 1.200000 Total energy: -993.452476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.452476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.983072 (E_RNA) where: Base-Base interactions energy: -725.114 where: short stacking energy: -288.927 Base-Backbone interact. energy: -0.501 local terms energy: -283.368345 where: bonds (distance) C4'-P energy: -43.386 bonds (distance) P-C4' energy: -54.352 flat angles C4'-P-C4' energy: -57.878 flat angles P-C4'-P energy: -47.182 tors. eta vs tors. theta energy: -80.570 Dist. restrs. and SS energy: 15.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -916.274358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.274358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.778451 (E_RNA) where: Base-Base interactions energy: -701.585 where: short stacking energy: -267.553 Base-Backbone interact. energy: -0.886 local terms energy: -234.307250 where: bonds (distance) C4'-P energy: -36.352 bonds (distance) P-C4' energy: -40.286 flat angles C4'-P-C4' energy: -50.191 flat angles P-C4'-P energy: -41.007 tors. eta vs tors. theta energy: -66.471 Dist. restrs. and SS energy: 20.504 (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: 5 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -936.597162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.597162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.995452 (E_RNA) where: Base-Base interactions energy: -695.895 where: short stacking energy: -281.237 Base-Backbone interact. energy: 1.697 local terms energy: -257.798083 where: bonds (distance) C4'-P energy: -42.786 bonds (distance) P-C4' energy: -41.971 flat angles C4'-P-C4' energy: -53.971 flat angles P-C4'-P energy: -39.532 tors. eta vs tors. theta energy: -79.538 Dist. restrs. and SS energy: 15.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -909.584168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.584168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.081534 (E_RNA) where: Base-Base interactions energy: -682.504 where: short stacking energy: -259.098 Base-Backbone interact. energy: 4.177 local terms energy: -247.754596 where: bonds (distance) C4'-P energy: -45.511 bonds (distance) P-C4' energy: -36.329 flat angles C4'-P-C4' energy: -52.277 flat angles P-C4'-P energy: -41.679 tors. eta vs tors. theta energy: -71.958 Dist. restrs. and SS energy: 16.497 (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: 9 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -1117.530699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.530699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.707666 (E_RNA) where: Base-Base interactions energy: -813.386 where: short stacking energy: -333.603 Base-Backbone interact. energy: 0.046 local terms energy: -320.367908 where: bonds (distance) C4'-P energy: -59.399 bonds (distance) P-C4' energy: -54.918 flat angles C4'-P-C4' energy: -67.900 flat angles P-C4'-P energy: -44.657 tors. eta vs tors. theta energy: -93.493 Dist. restrs. and SS energy: 16.177 (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: 8 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -1101.380198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.380198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.957126 (E_RNA) where: Base-Base interactions energy: -809.255 where: short stacking energy: -319.656 Base-Backbone interact. energy: -1.480 local terms energy: -309.221778 where: bonds (distance) C4'-P energy: -47.632 bonds (distance) P-C4' energy: -61.999 flat angles C4'-P-C4' energy: -64.683 flat angles P-C4'-P energy: -43.522 tors. eta vs tors. theta energy: -91.386 Dist. restrs. and SS energy: 18.577 (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: 2 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -1089.076620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.076620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.038804 (E_RNA) where: Base-Base interactions energy: -812.222 where: short stacking energy: -317.042 Base-Backbone interact. energy: 5.174 local terms energy: -302.991012 where: bonds (distance) C4'-P energy: -52.204 bonds (distance) P-C4' energy: -57.868 flat angles C4'-P-C4' energy: -62.768 flat angles P-C4'-P energy: -38.905 tors. eta vs tors. theta energy: -91.246 Dist. restrs. and SS energy: 20.962 (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: 6 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -1068.759686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.759686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.416812 (E_RNA) where: Base-Base interactions energy: -784.769 where: short stacking energy: -312.088 Base-Backbone interact. energy: -2.291 local terms energy: -300.356550 where: bonds (distance) C4'-P energy: -52.061 bonds (distance) P-C4' energy: -55.861 flat angles C4'-P-C4' energy: -62.282 flat angles P-C4'-P energy: -39.856 tors. eta vs tors. theta energy: -90.297 Dist. restrs. and SS energy: 18.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -1046.959119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.959119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.254622 (E_RNA) where: Base-Base interactions energy: -771.217 where: short stacking energy: -316.222 Base-Backbone interact. energy: 0.611 local terms energy: -296.648736 where: bonds (distance) C4'-P energy: -47.518 bonds (distance) P-C4' energy: -56.853 flat angles C4'-P-C4' energy: -61.494 flat angles P-C4'-P energy: -35.150 tors. eta vs tors. theta energy: -95.634 Dist. restrs. and SS energy: 20.296 (S_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: -1003.354514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.354514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.093160 (E_RNA) where: Base-Base interactions energy: -725.495 where: short stacking energy: -291.998 Base-Backbone interact. energy: 0.869 local terms energy: -299.467951 where: bonds (distance) C4'-P energy: -61.028 bonds (distance) P-C4' energy: -57.969 flat angles C4'-P-C4' energy: -63.593 flat angles P-C4'-P energy: -33.658 tors. eta vs tors. theta energy: -83.220 Dist. restrs. and SS energy: 20.739 (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: 7 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -984.555427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.555427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.458033 (E_RNA) where: Base-Base interactions energy: -737.274 where: short stacking energy: -300.214 Base-Backbone interact. energy: 2.092 local terms energy: -264.276235 where: bonds (distance) C4'-P energy: -46.289 bonds (distance) P-C4' energy: -55.847 flat angles C4'-P-C4' energy: -50.541 flat angles P-C4'-P energy: -26.724 tors. eta vs tors. theta energy: -84.876 Dist. restrs. and SS energy: 14.903 (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: 5 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -949.964537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.964537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.602586 (E_RNA) where: Base-Base interactions energy: -710.269 where: short stacking energy: -299.401 Base-Backbone interact. energy: 4.844 local terms energy: -260.177147 where: bonds (distance) C4'-P energy: -39.658 bonds (distance) P-C4' energy: -51.560 flat angles C4'-P-C4' energy: -53.951 flat angles P-C4'-P energy: -30.908 tors. eta vs tors. theta energy: -84.100 Dist. restrs. and SS energy: 15.638 (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: 10 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -909.886552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.886552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.302040 (E_RNA) where: Base-Base interactions energy: -683.544 where: short stacking energy: -271.534 Base-Backbone interact. energy: 4.468 local terms energy: -249.225849 where: bonds (distance) C4'-P energy: -33.968 bonds (distance) P-C4' energy: -57.556 flat angles C4'-P-C4' energy: -52.883 flat angles P-C4'-P energy: -27.331 tors. eta vs tors. theta energy: -77.488 Dist. restrs. and SS energy: 18.415 (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: 1 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -917.488375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.488375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.405460 (E_RNA) where: Base-Base interactions energy: -682.477 where: short stacking energy: -269.850 Base-Backbone interact. energy: 5.609 local terms energy: -255.537550 where: bonds (distance) C4'-P energy: -38.653 bonds (distance) P-C4' energy: -42.511 flat angles C4'-P-C4' energy: -52.930 flat angles P-C4'-P energy: -42.537 tors. eta vs tors. theta energy: -78.907 Dist. restrs. and SS energy: 14.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -1122.980561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.980561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.512128 (E_RNA) where: Base-Base interactions energy: -809.365 where: short stacking energy: -329.763 Base-Backbone interact. energy: -1.640 local terms energy: -325.507189 where: bonds (distance) C4'-P energy: -55.247 bonds (distance) P-C4' energy: -64.090 flat angles C4'-P-C4' energy: -69.873 flat angles P-C4'-P energy: -44.390 tors. eta vs tors. theta energy: -91.907 Dist. restrs. and SS energy: 13.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -1093.307722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.307722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.984797 (E_RNA) where: Base-Base interactions energy: -782.076 where: short stacking energy: -305.211 Base-Backbone interact. energy: 2.977 local terms energy: -329.886103 where: bonds (distance) C4'-P energy: -57.492 bonds (distance) P-C4' energy: -66.065 flat angles C4'-P-C4' energy: -65.459 flat angles P-C4'-P energy: -46.940 tors. eta vs tors. theta energy: -93.931 Dist. restrs. and SS energy: 15.677 (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: 402 Temperature: 1.000000 Total energy: -1078.326427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.326427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.692800 (E_RNA) where: Base-Base interactions energy: -781.005 where: short stacking energy: -322.675 Base-Backbone interact. energy: -1.347 local terms energy: -311.340175 where: bonds (distance) C4'-P energy: -54.532 bonds (distance) P-C4' energy: -62.531 flat angles C4'-P-C4' energy: -67.541 flat angles P-C4'-P energy: -41.334 tors. eta vs tors. theta energy: -85.401 Dist. restrs. and SS energy: 15.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -1073.238132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.238132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.239580 (E_RNA) where: Base-Base interactions energy: -788.440 where: short stacking energy: -322.192 Base-Backbone interact. energy: 0.438 local terms energy: -307.238041 where: bonds (distance) C4'-P energy: -53.739 bonds (distance) P-C4' energy: -47.075 flat angles C4'-P-C4' energy: -64.524 flat angles P-C4'-P energy: -44.984 tors. eta vs tors. theta energy: -96.916 Dist. restrs. and SS energy: 22.001 (S_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: 402 Temperature: 1.100000 Total energy: -1025.543161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.543161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.599355 (E_RNA) where: Base-Base interactions energy: -775.779 where: short stacking energy: -319.843 Base-Backbone interact. energy: 3.828 local terms energy: -272.648796 where: bonds (distance) C4'-P energy: -44.585 bonds (distance) P-C4' energy: -35.508 flat angles C4'-P-C4' energy: -62.835 flat angles P-C4'-P energy: -36.066 tors. eta vs tors. theta energy: -93.654 Dist. restrs. and SS energy: 19.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -1019.043834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.043834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.599936 (E_RNA) where: Base-Base interactions energy: -759.328 where: short stacking energy: -285.727 Base-Backbone interact. energy: 4.600 local terms energy: -285.872182 where: bonds (distance) C4'-P energy: -51.021 bonds (distance) P-C4' energy: -48.397 flat angles C4'-P-C4' energy: -58.107 flat angles P-C4'-P energy: -43.107 tors. eta vs tors. theta energy: -85.240 Dist. restrs. and SS energy: 21.556 (S_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: 402 Temperature: 1.200000 Total energy: -980.261664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.261664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.597171 (E_RNA) where: Base-Base interactions energy: -731.912 where: short stacking energy: -281.239 Base-Backbone interact. energy: 8.502 local terms energy: -272.187297 where: bonds (distance) C4'-P energy: -46.512 bonds (distance) P-C4' energy: -44.509 flat angles C4'-P-C4' energy: -62.787 flat angles P-C4'-P energy: -42.572 tors. eta vs tors. theta energy: -75.807 Dist. restrs. and SS energy: 15.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -969.448228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.448228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.383350 (E_RNA) where: Base-Base interactions energy: -739.294 where: short stacking energy: -296.979 Base-Backbone interact. energy: 4.554 local terms energy: -248.643570 where: bonds (distance) C4'-P energy: -35.175 bonds (distance) P-C4' energy: -35.532 flat angles C4'-P-C4' energy: -58.980 flat angles P-C4'-P energy: -33.073 tors. eta vs tors. theta energy: -85.884 Dist. restrs. and SS energy: 13.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -939.070481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.070481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.485886 (E_RNA) where: Base-Base interactions energy: -705.835 where: short stacking energy: -276.173 Base-Backbone interact. energy: 1.949 local terms energy: -250.600033 where: bonds (distance) C4'-P energy: -34.608 bonds (distance) P-C4' energy: -44.859 flat angles C4'-P-C4' energy: -57.173 flat angles P-C4'-P energy: -34.820 tors. eta vs tors. theta energy: -79.140 Dist. restrs. and SS energy: 15.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -866.275329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.275329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.301934 (E_RNA) where: Base-Base interactions energy: -648.458 where: short stacking energy: -243.307 Base-Backbone interact. energy: -0.561 local terms energy: -236.282684 where: bonds (distance) C4'-P energy: -43.182 bonds (distance) P-C4' energy: -44.938 flat angles C4'-P-C4' energy: -46.116 flat angles P-C4'-P energy: -28.304 tors. eta vs tors. theta energy: -73.742 Dist. restrs. and SS energy: 19.027 (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: 9 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -1132.115508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.115508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.532160 (E_RNA) where: Base-Base interactions energy: -811.011 where: short stacking energy: -320.406 Base-Backbone interact. energy: 3.668 local terms energy: -340.188811 where: bonds (distance) C4'-P energy: -59.791 bonds (distance) P-C4' energy: -59.208 flat angles C4'-P-C4' energy: -74.161 flat angles P-C4'-P energy: -56.252 tors. eta vs tors. theta energy: -90.777 Dist. restrs. and SS energy: 15.417 (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: 403 Temperature: 0.950000 Total energy: -1118.311106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.311106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.703354 (E_RNA) where: Base-Base interactions energy: -818.435 where: short stacking energy: -342.161 Base-Backbone interact. energy: 1.086 local terms energy: -316.354264 where: bonds (distance) C4'-P energy: -53.345 bonds (distance) P-C4' energy: -50.507 flat angles C4'-P-C4' energy: -69.668 flat angles P-C4'-P energy: -47.757 tors. eta vs tors. theta energy: -95.078 Dist. restrs. and SS energy: 15.392 (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: 8 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -1088.745012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.745012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.055462 (E_RNA) where: Base-Base interactions energy: -783.092 where: short stacking energy: -311.626 Base-Backbone interact. energy: 0.061 local terms energy: -321.025106 where: bonds (distance) C4'-P energy: -60.295 bonds (distance) P-C4' energy: -53.281 flat angles C4'-P-C4' energy: -67.453 flat angles P-C4'-P energy: -47.441 tors. eta vs tors. theta energy: -92.555 Dist. restrs. and SS energy: 15.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -1065.144575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.144575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.882083 (E_RNA) where: Base-Base interactions energy: -781.016 where: short stacking energy: -307.735 Base-Backbone interact. energy: 5.390 local terms energy: -310.256427 where: bonds (distance) C4'-P energy: -47.107 bonds (distance) P-C4' energy: -63.469 flat angles C4'-P-C4' energy: -67.879 flat angles P-C4'-P energy: -39.993 tors. eta vs tors. theta energy: -91.807 Dist. restrs. and SS energy: 20.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -1052.895103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.895103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.842956 (E_RNA) where: Base-Base interactions energy: -774.707 where: short stacking energy: -310.890 Base-Backbone interact. energy: -0.573 local terms energy: -297.563120 where: bonds (distance) C4'-P energy: -50.623 bonds (distance) P-C4' energy: -59.656 flat angles C4'-P-C4' energy: -57.378 flat angles P-C4'-P energy: -43.780 tors. eta vs tors. theta energy: -86.126 Dist. restrs. and SS energy: 19.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -1013.451603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.451603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.220455 (E_RNA) where: Base-Base interactions energy: -761.471 where: short stacking energy: -321.136 Base-Backbone interact. energy: 5.440 local terms energy: -280.189850 where: bonds (distance) C4'-P energy: -38.303 bonds (distance) P-C4' energy: -56.805 flat angles C4'-P-C4' energy: -60.848 flat angles P-C4'-P energy: -37.664 tors. eta vs tors. theta energy: -86.570 Dist. restrs. and SS energy: 22.769 (S_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: 403 Temperature: 1.200000 Total energy: -985.128889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.128889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.779704 (E_RNA) where: Base-Base interactions energy: -741.075 where: short stacking energy: -304.612 Base-Backbone interact. energy: 13.355 local terms energy: -274.059738 where: bonds (distance) C4'-P energy: -47.868 bonds (distance) P-C4' energy: -61.522 flat angles C4'-P-C4' energy: -53.580 flat angles P-C4'-P energy: -31.679 tors. eta vs tors. theta energy: -79.411 Dist. restrs. and SS energy: 16.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -985.575917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.575917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.978573 (E_RNA) where: Base-Base interactions energy: -751.099 where: short stacking energy: -296.474 Base-Backbone interact. energy: 6.713 local terms energy: -254.592806 where: bonds (distance) C4'-P energy: -43.822 bonds (distance) P-C4' energy: -33.484 flat angles C4'-P-C4' energy: -57.190 flat angles P-C4'-P energy: -40.113 tors. eta vs tors. theta energy: -79.985 Dist. restrs. and SS energy: 13.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -945.705261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.705261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.762452 (E_RNA) where: Base-Base interactions energy: -698.598 where: short stacking energy: -267.527 Base-Backbone interact. energy: 7.721 local terms energy: -268.885059 where: bonds (distance) C4'-P energy: -48.082 bonds (distance) P-C4' energy: -46.710 flat angles C4'-P-C4' energy: -58.527 flat angles P-C4'-P energy: -38.364 tors. eta vs tors. theta energy: -77.202 Dist. restrs. and SS energy: 14.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -842.982310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.982310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.636749 (E_RNA) where: Base-Base interactions energy: -630.429 where: short stacking energy: -230.050 Base-Backbone interact. energy: 5.689 local terms energy: -242.896409 where: bonds (distance) C4'-P energy: -44.090 bonds (distance) P-C4' energy: -47.796 flat angles C4'-P-C4' energy: -49.420 flat angles P-C4'-P energy: -35.123 tors. eta vs tors. theta energy: -66.467 Dist. restrs. and SS energy: 24.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -1116.985709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.985709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.377448 (E_RNA) where: Base-Base interactions energy: -801.555 where: short stacking energy: -319.764 Base-Backbone interact. energy: 1.922 local terms energy: -332.744184 where: bonds (distance) C4'-P energy: -66.173 bonds (distance) P-C4' energy: -64.425 flat angles C4'-P-C4' energy: -68.761 flat angles P-C4'-P energy: -43.780 tors. eta vs tors. theta energy: -89.604 Dist. restrs. and SS energy: 15.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -1110.393751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.393751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.476995 (E_RNA) where: Base-Base interactions energy: -799.903 where: short stacking energy: -326.365 Base-Backbone interact. energy: 1.114 local terms energy: -327.687659 where: bonds (distance) C4'-P energy: -63.236 bonds (distance) P-C4' energy: -63.889 flat angles C4'-P-C4' energy: -70.518 flat angles P-C4'-P energy: -36.587 tors. eta vs tors. theta energy: -93.458 Dist. restrs. and SS energy: 16.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -1078.741019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.741019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.634463 (E_RNA) where: Base-Base interactions energy: -792.938 where: short stacking energy: -327.345 Base-Backbone interact. energy: 1.691 local terms energy: -310.387466 where: bonds (distance) C4'-P energy: -59.441 bonds (distance) P-C4' energy: -53.268 flat angles C4'-P-C4' energy: -64.367 flat angles P-C4'-P energy: -39.788 tors. eta vs tors. theta energy: -93.524 Dist. restrs. and SS energy: 22.893 (S_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: 404 Temperature: 1.050000 Total energy: -1057.401010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.401010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.692982 (E_RNA) where: Base-Base interactions energy: -773.136 where: short stacking energy: -312.393 Base-Backbone interact. energy: -0.882 local terms energy: -298.675217 where: bonds (distance) C4'-P energy: -52.961 bonds (distance) P-C4' energy: -48.105 flat angles C4'-P-C4' energy: -60.636 flat angles P-C4'-P energy: -44.912 tors. eta vs tors. theta energy: -92.060 Dist. restrs. and SS energy: 15.292 (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: 3 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -1042.891459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.891459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.416928 (E_RNA) where: Base-Base interactions energy: -771.469 where: short stacking energy: -304.754 Base-Backbone interact. energy: 1.269 local terms energy: -293.216681 where: bonds (distance) C4'-P energy: -51.506 bonds (distance) P-C4' energy: -48.986 flat angles C4'-P-C4' energy: -63.189 flat angles P-C4'-P energy: -44.479 tors. eta vs tors. theta energy: -85.056 Dist. restrs. and SS energy: 20.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -1033.025238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.025238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.712837 (E_RNA) where: Base-Base interactions energy: -766.455 where: short stacking energy: -308.879 Base-Backbone interact. energy: 4.943 local terms energy: -293.201243 where: bonds (distance) C4'-P energy: -46.280 bonds (distance) P-C4' energy: -50.367 flat angles C4'-P-C4' energy: -63.065 flat angles P-C4'-P energy: -43.857 tors. eta vs tors. theta energy: -89.631 Dist. restrs. and SS energy: 21.688 (S_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: 404 Temperature: 1.200000 Total energy: -997.437923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.437923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.185732 (E_RNA) where: Base-Base interactions energy: -747.407 where: short stacking energy: -305.124 Base-Backbone interact. energy: 0.731 local terms energy: -265.509889 where: bonds (distance) C4'-P energy: -32.957 bonds (distance) P-C4' energy: -49.615 flat angles C4'-P-C4' energy: -61.332 flat angles P-C4'-P energy: -38.056 tors. eta vs tors. theta energy: -83.549 Dist. restrs. and SS energy: 14.748 (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: 7 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -989.887205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.887205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.488411 (E_RNA) where: Base-Base interactions energy: -743.331 where: short stacking energy: -302.228 Base-Backbone interact. energy: 2.849 local terms energy: -265.005909 where: bonds (distance) C4'-P energy: -40.022 bonds (distance) P-C4' energy: -46.773 flat angles C4'-P-C4' energy: -55.946 flat angles P-C4'-P energy: -39.471 tors. eta vs tors. theta energy: -82.794 Dist. restrs. and SS energy: 15.601 (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: 1 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -961.350759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.350759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.290410 (E_RNA) where: Base-Base interactions energy: -728.653 where: short stacking energy: -291.478 Base-Backbone interact. energy: 3.739 local terms energy: -253.376134 where: bonds (distance) C4'-P energy: -47.941 bonds (distance) P-C4' energy: -25.598 flat angles C4'-P-C4' energy: -60.297 flat angles P-C4'-P energy: -28.280 tors. eta vs tors. theta energy: -91.261 Dist. restrs. and SS energy: 16.940 (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: 404 Temperature: 1.350000 Total energy: -890.433880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.433880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.115930 (E_RNA) where: Base-Base interactions energy: -667.412 where: short stacking energy: -277.570 Base-Backbone interact. energy: -1.792 local terms energy: -241.912214 where: bonds (distance) C4'-P energy: -42.524 bonds (distance) P-C4' energy: -43.876 flat angles C4'-P-C4' energy: -54.583 flat angles P-C4'-P energy: -26.883 tors. eta vs tors. theta energy: -74.046 Dist. restrs. and SS energy: 20.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -1116.616837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.616837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.797461 (E_RNA) where: Base-Base interactions energy: -816.707 where: short stacking energy: -331.428 Base-Backbone interact. energy: 1.690 local terms energy: -315.780760 where: bonds (distance) C4'-P energy: -57.740 bonds (distance) P-C4' energy: -57.514 flat angles C4'-P-C4' energy: -62.281 flat angles P-C4'-P energy: -41.829 tors. eta vs tors. theta energy: -96.417 Dist. restrs. and SS energy: 14.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -1088.527381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.527381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.714176 (E_RNA) where: Base-Base interactions energy: -801.056 where: short stacking energy: -328.734 Base-Backbone interact. energy: 0.273 local terms energy: -308.931263 where: bonds (distance) C4'-P energy: -43.311 bonds (distance) P-C4' energy: -57.486 flat angles C4'-P-C4' energy: -63.242 flat angles P-C4'-P energy: -52.667 tors. eta vs tors. theta energy: -92.224 Dist. restrs. and SS energy: 21.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -1090.415105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.415105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.908582 (E_RNA) where: Base-Base interactions energy: -807.877 where: short stacking energy: -322.425 Base-Backbone interact. energy: -1.128 local terms energy: -294.904260 where: bonds (distance) C4'-P energy: -43.300 bonds (distance) P-C4' energy: -42.880 flat angles C4'-P-C4' energy: -67.859 flat angles P-C4'-P energy: -50.382 tors. eta vs tors. theta energy: -90.484 Dist. restrs. and SS energy: 13.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -1043.280232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.280232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.798372 (E_RNA) where: Base-Base interactions energy: -756.340 where: short stacking energy: -312.406 Base-Backbone interact. energy: -1.615 local terms energy: -303.844125 where: bonds (distance) C4'-P energy: -51.768 bonds (distance) P-C4' energy: -52.822 flat angles C4'-P-C4' energy: -60.870 flat angles P-C4'-P energy: -47.395 tors. eta vs tors. theta energy: -90.990 Dist. restrs. and SS energy: 18.518 (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: 8 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -1042.382256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.382256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.959816 (E_RNA) where: Base-Base interactions energy: -752.389 where: short stacking energy: -290.658 Base-Backbone interact. energy: 1.336 local terms energy: -303.906754 where: bonds (distance) C4'-P energy: -50.231 bonds (distance) P-C4' energy: -59.481 flat angles C4'-P-C4' energy: -63.463 flat angles P-C4'-P energy: -39.037 tors. eta vs tors. theta energy: -91.695 Dist. restrs. and SS energy: 12.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -1025.271127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.271127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.326966 (E_RNA) where: Base-Base interactions energy: -753.398 where: short stacking energy: -295.181 Base-Backbone interact. energy: -1.642 local terms energy: -292.287457 where: bonds (distance) C4'-P energy: -48.482 bonds (distance) P-C4' energy: -57.196 flat angles C4'-P-C4' energy: -56.935 flat angles P-C4'-P energy: -40.430 tors. eta vs tors. theta energy: -89.244 Dist. restrs. and SS energy: 22.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -1024.860358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.860358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.539500 (E_RNA) where: Base-Base interactions energy: -741.247 where: short stacking energy: -305.504 Base-Backbone interact. energy: -1.710 local terms energy: -298.582341 where: bonds (distance) C4'-P energy: -46.604 bonds (distance) P-C4' energy: -52.297 flat angles C4'-P-C4' energy: -65.313 flat angles P-C4'-P energy: -45.863 tors. eta vs tors. theta energy: -88.506 Dist. restrs. and SS energy: 16.679 (S_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: 405 Temperature: 1.250000 Total energy: -972.564488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.564488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.085420 (E_RNA) where: Base-Base interactions energy: -713.042 where: short stacking energy: -280.445 Base-Backbone interact. energy: 0.017 local terms energy: -274.060038 where: bonds (distance) C4'-P energy: -46.302 bonds (distance) P-C4' energy: -44.708 flat angles C4'-P-C4' energy: -64.443 flat angles P-C4'-P energy: -37.557 tors. eta vs tors. theta energy: -81.050 Dist. restrs. and SS energy: 14.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -895.299514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.299514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.987788 (E_RNA) where: Base-Base interactions energy: -667.474 where: short stacking energy: -250.659 Base-Backbone interact. energy: 5.623 local terms energy: -251.136973 where: bonds (distance) C4'-P energy: -41.265 bonds (distance) P-C4' energy: -46.565 flat angles C4'-P-C4' energy: -49.256 flat angles P-C4'-P energy: -46.807 tors. eta vs tors. theta energy: -67.244 Dist. restrs. and SS energy: 17.688 (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: 10 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -875.072933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.072933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.687763 (E_RNA) where: Base-Base interactions energy: -623.393 where: short stacking energy: -237.558 Base-Backbone interact. energy: 5.636 local terms energy: -277.931169 where: bonds (distance) C4'-P energy: -44.392 bonds (distance) P-C4' energy: -53.764 flat angles C4'-P-C4' energy: -61.892 flat angles P-C4'-P energy: -36.931 tors. eta vs tors. theta energy: -80.952 Dist. restrs. and SS energy: 20.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -1113.904925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.904925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.137310 (E_RNA) where: Base-Base interactions energy: -815.547 where: short stacking energy: -331.032 Base-Backbone interact. energy: 0.382 local terms energy: -316.971650 where: bonds (distance) C4'-P energy: -60.108 bonds (distance) P-C4' energy: -53.418 flat angles C4'-P-C4' energy: -64.245 flat angles P-C4'-P energy: -40.831 tors. eta vs tors. theta energy: -98.369 Dist. restrs. and SS energy: 18.232 (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: 2 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -1098.128083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.128083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.268675 (E_RNA) where: Base-Base interactions energy: -809.954 where: short stacking energy: -321.542 Base-Backbone interact. energy: 2.524 local terms energy: -313.838435 where: bonds (distance) C4'-P energy: -53.975 bonds (distance) P-C4' energy: -58.779 flat angles C4'-P-C4' energy: -67.120 flat angles P-C4'-P energy: -40.415 tors. eta vs tors. theta energy: -93.549 Dist. restrs. and SS energy: 23.141 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -1079.748973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.748973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.381449 (E_RNA) where: Base-Base interactions energy: -779.361 where: short stacking energy: -306.375 Base-Backbone interact. energy: 0.297 local terms energy: -314.317046 where: bonds (distance) C4'-P energy: -53.071 bonds (distance) P-C4' energy: -58.523 flat angles C4'-P-C4' energy: -67.276 flat angles P-C4'-P energy: -41.092 tors. eta vs tors. theta energy: -94.355 Dist. restrs. and SS energy: 13.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -1062.758215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.758215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.614502 (E_RNA) where: Base-Base interactions energy: -777.546 where: short stacking energy: -310.039 Base-Backbone interact. energy: 0.066 local terms energy: -305.134227 where: bonds (distance) C4'-P energy: -52.254 bonds (distance) P-C4' energy: -56.028 flat angles C4'-P-C4' energy: -62.559 flat angles P-C4'-P energy: -42.948 tors. eta vs tors. theta energy: -91.344 Dist. restrs. and SS energy: 19.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -1041.710679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.710679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.625574 (E_RNA) where: Base-Base interactions energy: -752.791 where: short stacking energy: -309.267 Base-Backbone interact. energy: -0.020 local terms energy: -301.814660 where: bonds (distance) C4'-P energy: -42.283 bonds (distance) P-C4' energy: -54.738 flat angles C4'-P-C4' energy: -68.257 flat angles P-C4'-P energy: -46.811 tors. eta vs tors. theta energy: -89.725 Dist. restrs. and SS energy: 12.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -1031.796758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.796758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.959953 (E_RNA) where: Base-Base interactions energy: -753.117 where: short stacking energy: -299.526 Base-Backbone interact. energy: -0.398 local terms energy: -301.445581 where: bonds (distance) C4'-P energy: -52.494 bonds (distance) P-C4' energy: -50.811 flat angles C4'-P-C4' energy: -59.046 flat angles P-C4'-P energy: -44.464 tors. eta vs tors. theta energy: -94.630 Dist. restrs. and SS energy: 23.163 (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: 7 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -985.605731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.605731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.017524 (E_RNA) where: Base-Base interactions energy: -724.689 where: short stacking energy: -287.801 Base-Backbone interact. energy: 4.701 local terms energy: -282.029540 where: bonds (distance) C4'-P energy: -58.385 bonds (distance) P-C4' energy: -44.498 flat angles C4'-P-C4' energy: -51.986 flat angles P-C4'-P energy: -41.981 tors. eta vs tors. theta energy: -85.181 Dist. restrs. and SS energy: 16.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -978.310914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.310914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.696468 (E_RNA) where: Base-Base interactions energy: -728.200 where: short stacking energy: -289.973 Base-Backbone interact. energy: 2.085 local terms energy: -269.580932 where: bonds (distance) C4'-P energy: -38.457 bonds (distance) P-C4' energy: -45.478 flat angles C4'-P-C4' energy: -63.791 flat angles P-C4'-P energy: -32.251 tors. eta vs tors. theta energy: -89.603 Dist. restrs. and SS energy: 17.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -914.189829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.189829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.507989 (E_RNA) where: Base-Base interactions energy: -677.758 where: short stacking energy: -260.449 Base-Backbone interact. energy: 7.493 local terms energy: -257.242682 where: bonds (distance) C4'-P energy: -45.339 bonds (distance) P-C4' energy: -56.662 flat angles C4'-P-C4' energy: -50.936 flat angles P-C4'-P energy: -30.436 tors. eta vs tors. theta energy: -73.869 Dist. restrs. and SS energy: 13.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -856.400468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.400468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.210059 (E_RNA) where: Base-Base interactions energy: -628.649 where: short stacking energy: -246.363 Base-Backbone interact. energy: 5.364 local terms energy: -256.924726 where: bonds (distance) C4'-P energy: -41.164 bonds (distance) P-C4' energy: -48.566 flat angles C4'-P-C4' energy: -55.595 flat angles P-C4'-P energy: -40.791 tors. eta vs tors. theta energy: -70.809 Dist. restrs. and SS energy: 23.810 (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: 9 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -1121.585999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.585999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.114505 (E_RNA) where: Base-Base interactions energy: -816.904 where: short stacking energy: -328.266 Base-Backbone interact. energy: -1.134 local terms energy: -320.076645 where: bonds (distance) C4'-P energy: -53.798 bonds (distance) P-C4' energy: -58.181 flat angles C4'-P-C4' energy: -70.429 flat angles P-C4'-P energy: -45.890 tors. eta vs tors. theta energy: -91.777 Dist. restrs. and SS energy: 16.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -1115.991286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.991286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.636186 (E_RNA) where: Base-Base interactions energy: -803.272 where: short stacking energy: -319.160 Base-Backbone interact. energy: -1.465 local terms energy: -327.899309 where: bonds (distance) C4'-P energy: -62.664 bonds (distance) P-C4' energy: -59.821 flat angles C4'-P-C4' energy: -72.070 flat angles P-C4'-P energy: -42.303 tors. eta vs tors. theta energy: -91.041 Dist. restrs. and SS energy: 16.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -1075.857977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.857977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.887868 (E_RNA) where: Base-Base interactions energy: -789.995 where: short stacking energy: -313.498 Base-Backbone interact. energy: -0.803 local terms energy: -307.089700 where: bonds (distance) C4'-P energy: -58.957 bonds (distance) P-C4' energy: -53.607 flat angles C4'-P-C4' energy: -63.174 flat angles P-C4'-P energy: -40.697 tors. eta vs tors. theta energy: -90.655 Dist. restrs. and SS energy: 22.030 (S_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: 407 Temperature: 1.050000 Total energy: -1080.448872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.448872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.170903 (E_RNA) where: Base-Base interactions energy: -804.039 where: short stacking energy: -322.471 Base-Backbone interact. energy: 5.648 local terms energy: -296.779975 where: bonds (distance) C4'-P energy: -49.075 bonds (distance) P-C4' energy: -55.604 flat angles C4'-P-C4' energy: -64.060 flat angles P-C4'-P energy: -40.851 tors. eta vs tors. theta energy: -87.190 Dist. restrs. and SS energy: 14.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -1054.202555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.202555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.826312 (E_RNA) where: Base-Base interactions energy: -773.135 where: short stacking energy: -300.855 Base-Backbone interact. energy: -0.637 local terms energy: -303.053670 where: bonds (distance) C4'-P energy: -54.614 bonds (distance) P-C4' energy: -56.085 flat angles C4'-P-C4' energy: -59.384 flat angles P-C4'-P energy: -41.566 tors. eta vs tors. theta energy: -91.405 Dist. restrs. and SS energy: 22.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -1013.163105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.163105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.684129 (E_RNA) where: Base-Base interactions energy: -765.186 where: short stacking energy: -301.074 Base-Backbone interact. energy: -0.155 local terms energy: -269.343210 where: bonds (distance) C4'-P energy: -36.958 bonds (distance) P-C4' energy: -46.615 flat angles C4'-P-C4' energy: -63.704 flat angles P-C4'-P energy: -42.948 tors. eta vs tors. theta energy: -79.117 Dist. restrs. and SS energy: 21.521 (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: 7 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -964.315901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.315901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.721946 (E_RNA) where: Base-Base interactions energy: -706.104 where: short stacking energy: -275.233 Base-Backbone interact. energy: 0.708 local terms energy: -274.325714 where: bonds (distance) C4'-P energy: -54.903 bonds (distance) P-C4' energy: -54.029 flat angles C4'-P-C4' energy: -50.668 flat angles P-C4'-P energy: -35.382 tors. eta vs tors. theta energy: -79.344 Dist. restrs. and SS energy: 15.406 (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: 5 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -982.708378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.708378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.113217 (E_RNA) where: Base-Base interactions energy: -744.209 where: short stacking energy: -283.376 Base-Backbone interact. energy: 6.388 local terms energy: -260.292261 where: bonds (distance) C4'-P energy: -41.070 bonds (distance) P-C4' energy: -36.159 flat angles C4'-P-C4' energy: -60.098 flat angles P-C4'-P energy: -42.813 tors. eta vs tors. theta energy: -80.152 Dist. restrs. and SS energy: 15.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -928.156670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.156670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.791220 (E_RNA) where: Base-Base interactions energy: -694.153 where: short stacking energy: -266.801 Base-Backbone interact. energy: 6.288 local terms energy: -256.926688 where: bonds (distance) C4'-P energy: -51.687 bonds (distance) P-C4' energy: -34.908 flat angles C4'-P-C4' energy: -55.777 flat angles P-C4'-P energy: -33.782 tors. eta vs tors. theta energy: -80.774 Dist. restrs. and SS energy: 16.635 (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: 10 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -863.730425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.730425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.385904 (E_RNA) where: Base-Base interactions energy: -657.009 where: short stacking energy: -237.259 Base-Backbone interact. energy: 5.169 local terms energy: -232.546240 where: bonds (distance) C4'-P energy: -47.077 bonds (distance) P-C4' energy: -45.366 flat angles C4'-P-C4' energy: -47.092 flat angles P-C4'-P energy: -22.237 tors. eta vs tors. theta energy: -70.775 Dist. restrs. and SS energy: 20.655 (S_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: 408 Temperature: 0.900000 Total energy: -1114.952242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.952242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.005243 (E_RNA) where: Base-Base interactions energy: -813.063 where: short stacking energy: -334.832 Base-Backbone interact. energy: 0.376 local terms energy: -318.317863 where: bonds (distance) C4'-P energy: -58.477 bonds (distance) P-C4' energy: -54.655 flat angles C4'-P-C4' energy: -66.638 flat angles P-C4'-P energy: -43.430 tors. eta vs tors. theta energy: -95.118 Dist. restrs. and SS energy: 16.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -1098.292826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.292826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.097904 (E_RNA) where: Base-Base interactions energy: -792.469 where: short stacking energy: -311.297 Base-Backbone interact. energy: -1.196 local terms energy: -322.432792 where: bonds (distance) C4'-P energy: -60.796 bonds (distance) P-C4' energy: -54.895 flat angles C4'-P-C4' energy: -67.883 flat angles P-C4'-P energy: -46.322 tors. eta vs tors. theta energy: -92.538 Dist. restrs. and SS energy: 17.805 (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: 8 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -1094.824167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.824167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.297143 (E_RNA) where: Base-Base interactions energy: -816.822 where: short stacking energy: -319.368 Base-Backbone interact. energy: 8.106 local terms energy: -303.580272 where: bonds (distance) C4'-P energy: -54.207 bonds (distance) P-C4' energy: -47.099 flat angles C4'-P-C4' energy: -64.930 flat angles P-C4'-P energy: -44.813 tors. eta vs tors. theta energy: -92.530 Dist. restrs. and SS energy: 17.473 (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: 2 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -1059.453377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.453377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.874450 (E_RNA) where: Base-Base interactions energy: -760.542 where: short stacking energy: -310.842 Base-Backbone interact. energy: -0.447 local terms energy: -317.885597 where: bonds (distance) C4'-P energy: -52.690 bonds (distance) P-C4' energy: -61.516 flat angles C4'-P-C4' energy: -62.600 flat angles P-C4'-P energy: -46.096 tors. eta vs tors. theta energy: -94.983 Dist. restrs. and SS energy: 19.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -1053.761756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.761756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.714077 (E_RNA) where: Base-Base interactions energy: -789.172 where: short stacking energy: -312.373 Base-Backbone interact. energy: 0.245 local terms energy: -284.787115 where: bonds (distance) C4'-P energy: -39.593 bonds (distance) P-C4' energy: -51.956 flat angles C4'-P-C4' energy: -56.660 flat angles P-C4'-P energy: -45.579 tors. eta vs tors. theta energy: -90.999 Dist. restrs. and SS energy: 19.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -1012.465138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.465138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.568468 (E_RNA) where: Base-Base interactions energy: -756.585 where: short stacking energy: -292.321 Base-Backbone interact. energy: 1.396 local terms energy: -279.379482 where: bonds (distance) C4'-P energy: -47.760 bonds (distance) P-C4' energy: -54.878 flat angles C4'-P-C4' energy: -48.914 flat angles P-C4'-P energy: -43.722 tors. eta vs tors. theta energy: -84.106 Dist. restrs. and SS energy: 22.103 (S_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: 408 Temperature: 1.200000 Total energy: -991.441808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.441808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.538641 (E_RNA) where: Base-Base interactions energy: -739.075 where: short stacking energy: -299.141 Base-Backbone interact. energy: -1.867 local terms energy: -265.596355 where: bonds (distance) C4'-P energy: -50.631 bonds (distance) P-C4' energy: -33.860 flat angles C4'-P-C4' energy: -56.258 flat angles P-C4'-P energy: -35.421 tors. eta vs tors. theta energy: -89.426 Dist. restrs. and SS energy: 15.097 (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: 7 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -941.384991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.384991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.691965 (E_RNA) where: Base-Base interactions energy: -708.299 where: short stacking energy: -275.048 Base-Backbone interact. energy: 8.878 local terms energy: -258.270916 where: bonds (distance) C4'-P energy: -39.526 bonds (distance) P-C4' energy: -44.077 flat angles C4'-P-C4' energy: -61.283 flat angles P-C4'-P energy: -41.405 tors. eta vs tors. theta energy: -71.979 Dist. restrs. and SS energy: 16.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -921.164882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.164882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.842117 (E_RNA) where: Base-Base interactions energy: -685.694 where: short stacking energy: -267.908 Base-Backbone interact. energy: 7.182 local terms energy: -257.329351 where: bonds (distance) C4'-P energy: -48.200 bonds (distance) P-C4' energy: -48.082 flat angles C4'-P-C4' energy: -46.825 flat angles P-C4'-P energy: -35.408 tors. eta vs tors. theta energy: -78.815 Dist. restrs. and SS energy: 14.677 (S_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: -886.815427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.815427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.777026 (E_RNA) where: Base-Base interactions energy: -649.330 where: short stacking energy: -255.301 Base-Backbone interact. energy: -0.093 local terms energy: -259.353994 where: bonds (distance) C4'-P energy: -54.449 bonds (distance) P-C4' energy: -49.772 flat angles C4'-P-C4' energy: -54.399 flat angles P-C4'-P energy: -28.823 tors. eta vs tors. theta energy: -71.911 Dist. restrs. and SS energy: 21.962 (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: 9 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -1123.769403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.769403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.482440 (E_RNA) where: Base-Base interactions energy: -816.685 where: short stacking energy: -337.620 Base-Backbone interact. energy: 1.503 local terms energy: -324.301281 where: bonds (distance) C4'-P energy: -61.361 bonds (distance) P-C4' energy: -56.952 flat angles C4'-P-C4' energy: -68.906 flat angles P-C4'-P energy: -40.300 tors. eta vs tors. theta energy: -96.782 Dist. restrs. and SS energy: 15.713 (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: 8 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -1096.042373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.042373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.053589 (E_RNA) where: Base-Base interactions energy: -797.285 where: short stacking energy: -325.552 Base-Backbone interact. energy: 3.237 local terms energy: -317.005688 where: bonds (distance) C4'-P energy: -53.004 bonds (distance) P-C4' energy: -60.049 flat angles C4'-P-C4' energy: -67.418 flat angles P-C4'-P energy: -44.726 tors. eta vs tors. theta energy: -91.808 Dist. restrs. and SS energy: 15.011 (S_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: 409 Temperature: 1.000000 Total energy: -1074.799131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.799131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.992299 (E_RNA) where: Base-Base interactions energy: -791.489 where: short stacking energy: -318.305 Base-Backbone interact. energy: 0.645 local terms energy: -299.147901 where: bonds (distance) C4'-P energy: -51.930 bonds (distance) P-C4' energy: -53.302 flat angles C4'-P-C4' energy: -62.935 flat angles P-C4'-P energy: -42.586 tors. eta vs tors. theta energy: -88.395 Dist. restrs. and SS energy: 15.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -1053.000285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.000285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.690603 (E_RNA) where: Base-Base interactions energy: -764.523 where: short stacking energy: -304.805 Base-Backbone interact. energy: -0.692 local terms energy: -304.475384 where: bonds (distance) C4'-P energy: -44.659 bonds (distance) P-C4' energy: -59.902 flat angles C4'-P-C4' energy: -64.203 flat angles P-C4'-P energy: -45.003 tors. eta vs tors. theta energy: -90.708 Dist. restrs. and SS energy: 16.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -1046.173107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.173107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.125284 (E_RNA) where: Base-Base interactions energy: -786.356 where: short stacking energy: -314.368 Base-Backbone interact. energy: 6.713 local terms energy: -285.483045 where: bonds (distance) C4'-P energy: -48.761 bonds (distance) P-C4' energy: -43.990 flat angles C4'-P-C4' energy: -65.418 flat angles P-C4'-P energy: -42.375 tors. eta vs tors. theta energy: -84.939 Dist. restrs. and SS energy: 18.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -1002.808775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.808775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.676381 (E_RNA) where: Base-Base interactions energy: -749.754 where: short stacking energy: -298.507 Base-Backbone interact. energy: -1.612 local terms energy: -265.310228 where: bonds (distance) C4'-P energy: -46.703 bonds (distance) P-C4' energy: -47.204 flat angles C4'-P-C4' energy: -58.245 flat angles P-C4'-P energy: -37.825 tors. eta vs tors. theta energy: -75.334 Dist. restrs. and SS energy: 13.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -1001.413135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.413135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.485482 (E_RNA) where: Base-Base interactions energy: -755.034 where: short stacking energy: -287.878 Base-Backbone interact. energy: 6.008 local terms energy: -274.459494 where: bonds (distance) C4'-P energy: -48.861 bonds (distance) P-C4' energy: -48.234 flat angles C4'-P-C4' energy: -57.422 flat angles P-C4'-P energy: -40.895 tors. eta vs tors. theta energy: -79.048 Dist. restrs. and SS energy: 22.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -940.323511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.323511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.702457 (E_RNA) where: Base-Base interactions energy: -676.842 where: short stacking energy: -264.934 Base-Backbone interact. energy: 4.185 local terms energy: -282.045184 where: bonds (distance) C4'-P energy: -49.971 bonds (distance) P-C4' energy: -51.668 flat angles C4'-P-C4' energy: -56.343 flat angles P-C4'-P energy: -43.811 tors. eta vs tors. theta energy: -80.251 Dist. restrs. and SS energy: 14.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -917.767734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.767734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.248333 (E_RNA) where: Base-Base interactions energy: -686.189 where: short stacking energy: -259.279 Base-Backbone interact. energy: 0.149 local terms energy: -248.207985 where: bonds (distance) C4'-P energy: -35.618 bonds (distance) P-C4' energy: -44.561 flat angles C4'-P-C4' energy: -54.291 flat angles P-C4'-P energy: -39.121 tors. eta vs tors. theta energy: -74.617 Dist. restrs. and SS energy: 16.481 (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: 409 Temperature: 1.350000 Total energy: -901.861624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.861624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.472938 (E_RNA) where: Base-Base interactions energy: -690.248 where: short stacking energy: -261.165 Base-Backbone interact. energy: 5.187 local terms energy: -238.411716 where: bonds (distance) C4'-P energy: -41.953 bonds (distance) P-C4' energy: -44.676 flat angles C4'-P-C4' energy: -60.055 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -67.445 Dist. restrs. and SS energy: 21.611 (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: 410 Temperature: 0.900000 Total energy: -1108.187691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.187691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.962943 (E_RNA) where: Base-Base interactions energy: -792.148 where: short stacking energy: -315.026 Base-Backbone interact. energy: -0.912 local terms energy: -328.903507 where: bonds (distance) C4'-P energy: -55.499 bonds (distance) P-C4' energy: -65.423 flat angles C4'-P-C4' energy: -65.391 flat angles P-C4'-P energy: -48.556 tors. eta vs tors. theta energy: -94.035 Dist. restrs. and SS energy: 13.775 (S_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: 410 Temperature: 0.950000 Total energy: -1112.934802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.934802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.755070 (E_RNA) where: Base-Base interactions energy: -811.653 where: short stacking energy: -331.021 Base-Backbone interact. energy: -0.675 local terms energy: -317.427094 where: bonds (distance) C4'-P energy: -57.817 bonds (distance) P-C4' energy: -51.208 flat angles C4'-P-C4' energy: -68.272 flat angles P-C4'-P energy: -44.354 tors. eta vs tors. theta energy: -95.777 Dist. restrs. and SS energy: 16.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -1101.046352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.046352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.637060 (E_RNA) where: Base-Base interactions energy: -793.146 where: short stacking energy: -323.530 Base-Backbone interact. energy: -0.280 local terms energy: -322.210745 where: bonds (distance) C4'-P energy: -62.354 bonds (distance) P-C4' energy: -60.362 flat angles C4'-P-C4' energy: -65.140 flat angles P-C4'-P energy: -41.171 tors. eta vs tors. theta energy: -93.183 Dist. restrs. and SS energy: 14.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -1057.591022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.591022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.373842 (E_RNA) where: Base-Base interactions energy: -766.014 where: short stacking energy: -311.803 Base-Backbone interact. energy: -0.747 local terms energy: -312.612747 where: bonds (distance) C4'-P energy: -61.239 bonds (distance) P-C4' energy: -52.616 flat angles C4'-P-C4' energy: -63.459 flat angles P-C4'-P energy: -39.465 tors. eta vs tors. theta energy: -95.834 Dist. restrs. and SS energy: 21.783 (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: 3 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -1049.539932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.539932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.328859 (E_RNA) where: Base-Base interactions energy: -783.567 where: short stacking energy: -313.807 Base-Backbone interact. energy: 2.168 local terms energy: -289.929968 where: bonds (distance) C4'-P energy: -45.873 bonds (distance) P-C4' energy: -45.418 flat angles C4'-P-C4' energy: -65.238 flat angles P-C4'-P energy: -38.817 tors. eta vs tors. theta energy: -94.584 Dist. restrs. and SS energy: 21.789 (S_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: 410 Temperature: 1.150000 Total energy: -1021.109189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.109189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.492863 (E_RNA) where: Base-Base interactions energy: -770.420 where: short stacking energy: -308.313 Base-Backbone interact. energy: -1.351 local terms energy: -266.721334 where: bonds (distance) C4'-P energy: -37.162 bonds (distance) P-C4' energy: -48.911 flat angles C4'-P-C4' energy: -59.228 flat angles P-C4'-P energy: -33.481 tors. eta vs tors. theta energy: -87.940 Dist. restrs. and SS energy: 17.384 (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: 4 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -970.005566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.005566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.631983 (E_RNA) where: Base-Base interactions energy: -714.603 where: short stacking energy: -293.647 Base-Backbone interact. energy: 3.165 local terms energy: -279.194330 where: bonds (distance) C4'-P energy: -62.871 bonds (distance) P-C4' energy: -37.360 flat angles C4'-P-C4' energy: -58.333 flat angles P-C4'-P energy: -38.877 tors. eta vs tors. theta energy: -81.753 Dist. restrs. and SS energy: 20.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -924.221071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.221071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.091354 (E_RNA) where: Base-Base interactions energy: -699.266 where: short stacking energy: -270.733 Base-Backbone interact. energy: 5.326 local terms energy: -245.151029 where: bonds (distance) C4'-P energy: -47.437 bonds (distance) P-C4' energy: -34.812 flat angles C4'-P-C4' energy: -56.480 flat angles P-C4'-P energy: -28.482 tors. eta vs tors. theta energy: -77.940 Dist. restrs. and SS energy: 14.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -902.590992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.590992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.897781 (E_RNA) where: Base-Base interactions energy: -679.822 where: short stacking energy: -262.700 Base-Backbone interact. energy: -0.033 local terms energy: -237.043395 where: bonds (distance) C4'-P energy: -50.865 bonds (distance) P-C4' energy: -33.483 flat angles C4'-P-C4' energy: -48.678 flat angles P-C4'-P energy: -28.791 tors. eta vs tors. theta energy: -75.226 Dist. restrs. and SS energy: 14.307 (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: 410 Temperature: 1.350000 Total energy: -917.956020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.956020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.676973 (E_RNA) where: Base-Base interactions energy: -691.563 where: short stacking energy: -271.742 Base-Backbone interact. energy: 5.637 local terms energy: -249.750711 where: bonds (distance) C4'-P energy: -39.512 bonds (distance) P-C4' energy: -52.062 flat angles C4'-P-C4' energy: -47.047 flat angles P-C4'-P energy: -37.342 tors. eta vs tors. theta energy: -73.788 Dist. restrs. and SS energy: 17.721 (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: 411 Temperature: 0.900000 Total energy: -1125.512306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.512306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.087524 (E_RNA) where: Base-Base interactions energy: -814.983 where: short stacking energy: -335.466 Base-Backbone interact. energy: 5.927 local terms energy: -332.031488 where: bonds (distance) C4'-P energy: -61.184 bonds (distance) P-C4' energy: -63.295 flat angles C4'-P-C4' energy: -60.888 flat angles P-C4'-P energy: -50.587 tors. eta vs tors. theta energy: -96.078 Dist. restrs. and SS energy: 15.575 (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: 9 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -1097.764911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.764911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.326149 (E_RNA) where: Base-Base interactions energy: -785.237 where: short stacking energy: -329.646 Base-Backbone interact. energy: 0.358 local terms energy: -329.447432 where: bonds (distance) C4'-P energy: -55.969 bonds (distance) P-C4' energy: -59.633 flat angles C4'-P-C4' energy: -72.233 flat angles P-C4'-P energy: -43.804 tors. eta vs tors. theta energy: -97.809 Dist. restrs. and SS energy: 16.561 (S_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: 411 Temperature: 1.000000 Total energy: -1099.311181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.311181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.383333 (E_RNA) where: Base-Base interactions energy: -802.915 where: short stacking energy: -321.228 Base-Backbone interact. energy: -0.344 local terms energy: -311.124176 where: bonds (distance) C4'-P energy: -60.880 bonds (distance) P-C4' energy: -42.956 flat angles C4'-P-C4' energy: -70.308 flat angles P-C4'-P energy: -46.665 tors. eta vs tors. theta energy: -90.315 Dist. restrs. and SS energy: 15.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -1065.304029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.304029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.405469 (E_RNA) where: Base-Base interactions energy: -781.567 where: short stacking energy: -310.181 Base-Backbone interact. energy: 0.342 local terms energy: -305.180992 where: bonds (distance) C4'-P energy: -50.639 bonds (distance) P-C4' energy: -55.864 flat angles C4'-P-C4' energy: -64.445 flat angles P-C4'-P energy: -45.176 tors. eta vs tors. theta energy: -89.057 Dist. restrs. and SS energy: 21.101 (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: 3 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -1034.760318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.760318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.857277 (E_RNA) where: Base-Base interactions energy: -770.117 where: short stacking energy: -312.452 Base-Backbone interact. energy: 5.410 local terms energy: -293.149950 where: bonds (distance) C4'-P energy: -46.891 bonds (distance) P-C4' energy: -59.089 flat angles C4'-P-C4' energy: -57.738 flat angles P-C4'-P energy: -39.357 tors. eta vs tors. theta energy: -90.076 Dist. restrs. and SS energy: 23.097 (S_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: 411 Temperature: 1.150000 Total energy: -1030.908775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.908775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.764185 (E_RNA) where: Base-Base interactions energy: -766.532 where: short stacking energy: -302.228 Base-Backbone interact. energy: 1.498 local terms energy: -277.729778 where: bonds (distance) C4'-P energy: -41.501 bonds (distance) P-C4' energy: -45.082 flat angles C4'-P-C4' energy: -56.146 flat angles P-C4'-P energy: -47.258 tors. eta vs tors. theta energy: -87.742 Dist. restrs. and SS energy: 11.855 (S_DIST_RNA) chem. 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: -975.605666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.605666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.258617 (E_RNA) where: Base-Base interactions energy: -737.935 where: short stacking energy: -299.203 Base-Backbone interact. energy: 0.693 local terms energy: -258.016195 where: bonds (distance) C4'-P energy: -29.780 bonds (distance) P-C4' energy: -57.663 flat angles C4'-P-C4' energy: -57.992 flat angles P-C4'-P energy: -34.658 tors. eta vs tors. theta energy: -77.923 Dist. restrs. and SS energy: 19.653 (S_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: 411 Temperature: 1.250000 Total energy: -951.179652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.179652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.929290 (E_RNA) where: Base-Base interactions energy: -715.596 where: short stacking energy: -274.799 Base-Backbone interact. energy: 4.951 local terms energy: -255.284408 where: bonds (distance) C4'-P energy: -31.055 bonds (distance) P-C4' energy: -53.364 flat angles C4'-P-C4' energy: -48.860 flat angles P-C4'-P energy: -37.340 tors. eta vs tors. theta energy: -84.665 Dist. restrs. and SS energy: 14.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -936.657657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.657657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.243334 (E_RNA) where: Base-Base interactions energy: -704.428 where: short stacking energy: -261.741 Base-Backbone interact. energy: -0.387 local terms energy: -247.427872 where: bonds (distance) C4'-P energy: -35.786 bonds (distance) P-C4' energy: -56.466 flat angles C4'-P-C4' energy: -49.421 flat angles P-C4'-P energy: -28.268 tors. eta vs tors. theta energy: -77.488 Dist. restrs. and SS energy: 15.586 (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: 10 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -900.805763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.805763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.215036 (E_RNA) where: Base-Base interactions energy: -673.606 where: short stacking energy: -275.409 Base-Backbone interact. energy: 5.281 local terms energy: -256.889974 where: bonds (distance) C4'-P energy: -39.673 bonds (distance) P-C4' energy: -43.421 flat angles C4'-P-C4' energy: -52.289 flat angles P-C4'-P energy: -39.746 tors. eta vs tors. theta energy: -81.761 Dist. restrs. and SS energy: 24.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -1112.837888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.837888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.050752 (E_RNA) where: Base-Base interactions energy: -810.456 where: short stacking energy: -328.230 Base-Backbone interact. energy: 5.484 local terms energy: -322.079105 where: bonds (distance) C4'-P energy: -51.485 bonds (distance) P-C4' energy: -58.434 flat angles C4'-P-C4' energy: -71.207 flat angles P-C4'-P energy: -45.540 tors. eta vs tors. theta energy: -95.413 Dist. restrs. and SS energy: 14.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -1101.651408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.651408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.095918 (E_RNA) where: Base-Base interactions energy: -803.084 where: short stacking energy: -313.190 Base-Backbone interact. energy: -2.251 local terms energy: -312.760166 where: bonds (distance) C4'-P energy: -57.422 bonds (distance) P-C4' energy: -51.297 flat angles C4'-P-C4' energy: -73.683 flat angles P-C4'-P energy: -40.776 tors. eta vs tors. theta energy: -89.582 Dist. restrs. and SS energy: 16.445 (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: 6 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -1078.669791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.669791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.823851 (E_RNA) where: Base-Base interactions energy: -792.310 where: short stacking energy: -313.627 Base-Backbone interact. energy: -0.692 local terms energy: -302.821974 where: bonds (distance) C4'-P energy: -50.587 bonds (distance) P-C4' energy: -56.679 flat angles C4'-P-C4' energy: -56.053 flat angles P-C4'-P energy: -48.491 tors. eta vs tors. theta energy: -91.011 Dist. restrs. and SS energy: 17.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -1071.652120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.652120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.962140 (E_RNA) where: Base-Base interactions energy: -785.415 where: short stacking energy: -310.596 Base-Backbone interact. energy: -0.231 local terms energy: -306.316226 where: bonds (distance) C4'-P energy: -47.216 bonds (distance) P-C4' energy: -57.707 flat angles C4'-P-C4' energy: -70.456 flat angles P-C4'-P energy: -38.795 tors. eta vs tors. theta energy: -92.143 Dist. restrs. and SS energy: 20.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -999.832670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.832670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.101388 (E_RNA) where: Base-Base interactions energy: -728.405 where: short stacking energy: -287.704 Base-Backbone interact. energy: -1.955 local terms energy: -286.741660 where: bonds (distance) C4'-P energy: -40.078 bonds (distance) P-C4' energy: -62.354 flat angles C4'-P-C4' energy: -64.224 flat angles P-C4'-P energy: -35.072 tors. eta vs tors. theta energy: -85.013 Dist. restrs. and SS energy: 17.269 (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: 3 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -1027.313139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.313139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.582679 (E_RNA) where: Base-Base interactions energy: -757.957 where: short stacking energy: -300.781 Base-Backbone interact. energy: 6.870 local terms energy: -293.495963 where: bonds (distance) C4'-P energy: -50.310 bonds (distance) P-C4' energy: -51.439 flat angles C4'-P-C4' energy: -58.770 flat angles P-C4'-P energy: -45.281 tors. eta vs tors. theta energy: -87.696 Dist. restrs. and SS energy: 17.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -1026.206466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.206466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.735351 (E_RNA) where: Base-Base interactions energy: -751.996 where: short stacking energy: -306.298 Base-Backbone interact. energy: 6.539 local terms energy: -298.278889 where: bonds (distance) C4'-P energy: -51.307 bonds (distance) P-C4' energy: -56.689 flat angles C4'-P-C4' energy: -62.123 flat angles P-C4'-P energy: -43.665 tors. eta vs tors. theta energy: -84.495 Dist. restrs. and SS energy: 17.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -927.523450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.523450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.322575 (E_RNA) where: Base-Base interactions energy: -672.933 where: short stacking energy: -276.680 Base-Backbone interact. energy: 1.381 local terms energy: -275.770393 where: bonds (distance) C4'-P energy: -57.129 bonds (distance) P-C4' energy: -51.711 flat angles C4'-P-C4' energy: -48.980 flat angles P-C4'-P energy: -41.898 tors. eta vs tors. theta energy: -76.053 Dist. restrs. and SS energy: 19.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -901.284988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.284988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.560796 (E_RNA) where: Base-Base interactions energy: -666.240 where: short stacking energy: -261.805 Base-Backbone interact. energy: -0.838 local terms energy: -247.482102 where: bonds (distance) C4'-P energy: -46.456 bonds (distance) P-C4' energy: -43.431 flat angles C4'-P-C4' energy: -47.542 flat angles P-C4'-P energy: -39.679 tors. eta vs tors. theta energy: -70.375 Dist. restrs. and SS energy: 13.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -833.448323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.448323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.698588 (E_RNA) where: Base-Base interactions energy: -650.336 where: short stacking energy: -231.888 Base-Backbone interact. energy: 9.941 local terms energy: -212.303418 where: bonds (distance) C4'-P energy: -33.677 bonds (distance) P-C4' energy: -40.529 flat angles C4'-P-C4' energy: -44.191 flat angles P-C4'-P energy: -34.170 tors. eta vs tors. theta energy: -59.737 Dist. restrs. and SS energy: 19.250 (S_DIST_RNA) chem. 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: -1127.458381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.458381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.281709 (E_RNA) where: Base-Base interactions energy: -818.237 where: short stacking energy: -341.841 Base-Backbone interact. energy: -0.823 local terms energy: -325.221251 where: bonds (distance) C4'-P energy: -56.739 bonds (distance) P-C4' energy: -56.856 flat angles C4'-P-C4' energy: -66.731 flat angles P-C4'-P energy: -44.916 tors. eta vs tors. theta energy: -99.980 Dist. restrs. and SS energy: 16.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -1107.461449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.461449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.058993 (E_RNA) where: Base-Base interactions energy: -811.731 where: short stacking energy: -316.844 Base-Backbone interact. energy: 1.080 local terms energy: -313.407522 where: bonds (distance) C4'-P energy: -57.113 bonds (distance) P-C4' energy: -52.414 flat angles C4'-P-C4' energy: -67.152 flat angles P-C4'-P energy: -41.210 tors. eta vs tors. theta energy: -95.519 Dist. restrs. and SS energy: 16.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -1095.323892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.323892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.147341 (E_RNA) where: Base-Base interactions energy: -805.549 where: short stacking energy: -321.059 Base-Backbone interact. energy: -1.186 local terms energy: -304.412981 where: bonds (distance) C4'-P energy: -55.578 bonds (distance) P-C4' energy: -49.993 flat angles C4'-P-C4' energy: -65.295 flat angles P-C4'-P energy: -45.635 tors. eta vs tors. theta energy: -87.913 Dist. restrs. and SS energy: 15.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -1056.750163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.750163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.144948 (E_RNA) where: Base-Base interactions energy: -793.228 where: short stacking energy: -323.336 Base-Backbone interact. energy: 5.283 local terms energy: -291.199392 where: bonds (distance) C4'-P energy: -48.748 bonds (distance) P-C4' energy: -46.445 flat angles C4'-P-C4' energy: -59.016 flat angles P-C4'-P energy: -42.415 tors. eta vs tors. theta energy: -94.576 Dist. restrs. and SS energy: 22.395 (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: 5 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -1017.678763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.678763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.956900 (E_RNA) where: Base-Base interactions energy: -748.811 where: short stacking energy: -301.091 Base-Backbone interact. energy: 0.450 local terms energy: -284.595916 where: bonds (distance) C4'-P energy: -54.340 bonds (distance) P-C4' energy: -49.905 flat angles C4'-P-C4' energy: -54.668 flat angles P-C4'-P energy: -37.569 tors. eta vs tors. theta energy: -88.114 Dist. restrs. and SS energy: 15.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -992.288627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.288627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.519244 (E_RNA) where: Base-Base interactions energy: -727.042 where: short stacking energy: -288.384 Base-Backbone interact. energy: 5.019 local terms energy: -283.495927 where: bonds (distance) C4'-P energy: -47.407 bonds (distance) P-C4' energy: -55.653 flat angles C4'-P-C4' energy: -53.974 flat angles P-C4'-P energy: -46.143 tors. eta vs tors. theta energy: -80.318 Dist. restrs. and SS energy: 13.231 (S_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: 413 Temperature: 1.200000 Total energy: -1001.726333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.726333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.108338 (E_RNA) where: Base-Base interactions energy: -740.006 where: short stacking energy: -278.641 Base-Backbone interact. energy: 4.387 local terms energy: -285.489427 where: bonds (distance) C4'-P energy: -47.030 bonds (distance) P-C4' energy: -49.502 flat angles C4'-P-C4' energy: -59.051 flat angles P-C4'-P energy: -40.369 tors. eta vs tors. theta energy: -89.538 Dist. restrs. and SS energy: 19.382 (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: 1 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -941.669222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.669222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.140996 (E_RNA) where: Base-Base interactions energy: -697.435 where: short stacking energy: -273.172 Base-Backbone interact. energy: -1.655 local terms energy: -256.050718 where: bonds (distance) C4'-P energy: -48.558 bonds (distance) P-C4' energy: -47.686 flat angles C4'-P-C4' energy: -51.189 flat angles P-C4'-P energy: -29.497 tors. eta vs tors. theta energy: -79.120 Dist. restrs. and SS energy: 13.472 (S_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: 413 Temperature: 1.300000 Total energy: -933.803873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.803873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.315316 (E_RNA) where: Base-Base interactions energy: -690.051 where: short stacking energy: -253.024 Base-Backbone interact. energy: -0.386 local terms energy: -265.878433 where: bonds (distance) C4'-P energy: -48.346 bonds (distance) P-C4' energy: -49.604 flat angles C4'-P-C4' energy: -55.715 flat angles P-C4'-P energy: -38.536 tors. eta vs tors. theta energy: -73.676 Dist. restrs. and SS energy: 22.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -873.175331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.175331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.891669 (E_RNA) where: Base-Base interactions energy: -670.833 where: short stacking energy: -248.840 Base-Backbone interact. energy: 11.525 local terms energy: -230.583227 where: bonds (distance) C4'-P energy: -39.044 bonds (distance) P-C4' energy: -38.801 flat angles C4'-P-C4' energy: -47.465 flat angles P-C4'-P energy: -37.022 tors. eta vs tors. theta energy: -68.252 Dist. restrs. and SS energy: 16.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -1134.898498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.898498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.135194 (E_RNA) where: Base-Base interactions energy: -825.443 where: short stacking energy: -326.682 Base-Backbone interact. energy: -0.326 local terms energy: -324.366385 where: bonds (distance) C4'-P energy: -54.717 bonds (distance) P-C4' energy: -59.163 flat angles C4'-P-C4' energy: -67.899 flat angles P-C4'-P energy: -48.291 tors. eta vs tors. theta energy: -94.295 Dist. restrs. and SS energy: 15.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -1109.218140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.218140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.521620 (E_RNA) where: Base-Base interactions energy: -792.576 where: short stacking energy: -331.469 Base-Backbone interact. energy: -1.816 local terms energy: -332.130185 where: bonds (distance) C4'-P energy: -58.086 bonds (distance) P-C4' energy: -62.172 flat angles C4'-P-C4' energy: -73.543 flat angles P-C4'-P energy: -45.948 tors. eta vs tors. theta energy: -92.381 Dist. restrs. and SS energy: 17.303 (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: 414 Temperature: 1.000000 Total energy: -1071.634564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.634564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.021270 (E_RNA) where: Base-Base interactions energy: -783.791 where: short stacking energy: -309.291 Base-Backbone interact. energy: 0.612 local terms energy: -310.842372 where: bonds (distance) C4'-P energy: -51.259 bonds (distance) P-C4' energy: -55.595 flat angles C4'-P-C4' energy: -64.430 flat angles P-C4'-P energy: -46.915 tors. eta vs tors. theta energy: -92.643 Dist. restrs. and SS energy: 22.387 (S_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: 414 Temperature: 1.050000 Total energy: -1073.652798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.652798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.717247 (E_RNA) where: Base-Base interactions energy: -787.268 where: short stacking energy: -321.812 Base-Backbone interact. energy: -0.689 local terms energy: -300.760697 where: bonds (distance) C4'-P energy: -46.128 bonds (distance) P-C4' energy: -54.568 flat angles C4'-P-C4' energy: -64.177 flat angles P-C4'-P energy: -42.454 tors. eta vs tors. theta energy: -93.433 Dist. restrs. and SS energy: 15.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -1015.601056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.601056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.601547 (E_RNA) where: Base-Base interactions energy: -723.345 where: short stacking energy: -283.845 Base-Backbone interact. energy: 1.161 local terms energy: -305.417209 where: bonds (distance) C4'-P energy: -51.051 bonds (distance) P-C4' energy: -61.490 flat angles C4'-P-C4' energy: -64.237 flat angles P-C4'-P energy: -38.572 tors. eta vs tors. theta energy: -90.068 Dist. restrs. and SS energy: 12.000 (S_DIST_RNA) chem. 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: -993.234994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.234994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.721483 (E_RNA) where: Base-Base interactions energy: -745.598 where: short stacking energy: -295.378 Base-Backbone interact. energy: 2.673 local terms energy: -262.796770 where: bonds (distance) C4'-P energy: -54.574 bonds (distance) P-C4' energy: -37.570 flat angles C4'-P-C4' energy: -46.288 flat angles P-C4'-P energy: -36.666 tors. eta vs tors. theta energy: -87.700 Dist. restrs. and SS energy: 12.486 (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: 1 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -983.049589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.049589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.561992 (E_RNA) where: Base-Base interactions energy: -719.487 where: short stacking energy: -273.890 Base-Backbone interact. energy: -0.384 local terms energy: -280.691742 where: bonds (distance) C4'-P energy: -53.223 bonds (distance) P-C4' energy: -52.879 flat angles C4'-P-C4' energy: -54.867 flat angles P-C4'-P energy: -34.396 tors. eta vs tors. theta energy: -85.326 Dist. restrs. and SS energy: 17.512 (S_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: 414 Temperature: 1.250000 Total energy: -967.051774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.051774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.069145 (E_RNA) where: Base-Base interactions energy: -724.685 where: short stacking energy: -285.514 Base-Backbone interact. energy: 6.926 local terms energy: -266.310110 where: bonds (distance) C4'-P energy: -53.524 bonds (distance) P-C4' energy: -47.176 flat angles C4'-P-C4' energy: -49.896 flat angles P-C4'-P energy: -31.992 tors. eta vs tors. theta energy: -83.723 Dist. restrs. and SS energy: 17.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -964.469620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.469620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.329040 (E_RNA) where: Base-Base interactions energy: -723.327 where: short stacking energy: -291.631 Base-Backbone interact. energy: 3.895 local terms energy: -268.897236 where: bonds (distance) C4'-P energy: -50.824 bonds (distance) P-C4' energy: -37.934 flat angles C4'-P-C4' energy: -57.911 flat angles P-C4'-P energy: -36.134 tors. eta vs tors. theta energy: -86.095 Dist. restrs. and SS energy: 23.859 (S_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: 414 Temperature: 1.350000 Total energy: -862.359061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.359061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.186442 (E_RNA) where: Base-Base interactions energy: -659.375 where: short stacking energy: -261.906 Base-Backbone interact. energy: 0.168 local terms energy: -224.978500 where: bonds (distance) C4'-P energy: -39.526 bonds (distance) P-C4' energy: -32.151 flat angles C4'-P-C4' energy: -48.617 flat angles P-C4'-P energy: -37.836 tors. eta vs tors. theta energy: -66.848 Dist. restrs. and SS energy: 21.827 (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: 415 Temperature: 0.900000 Total energy: -1117.144556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.144556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.124659 (E_RNA) where: Base-Base interactions energy: -809.320 where: short stacking energy: -322.240 Base-Backbone interact. energy: 5.620 local terms energy: -329.424735 where: bonds (distance) C4'-P energy: -62.458 bonds (distance) P-C4' energy: -58.417 flat angles C4'-P-C4' energy: -65.875 flat angles P-C4'-P energy: -49.250 tors. eta vs tors. theta energy: -93.424 Dist. restrs. and SS energy: 15.980 (S_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: 415 Temperature: 0.950000 Total energy: -1086.850022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.850022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.515171 (E_RNA) where: Base-Base interactions energy: -780.924 where: short stacking energy: -320.006 Base-Backbone interact. energy: -0.088 local terms energy: -322.503258 where: bonds (distance) C4'-P energy: -54.730 bonds (distance) P-C4' energy: -59.781 flat angles C4'-P-C4' energy: -65.181 flat angles P-C4'-P energy: -47.040 tors. eta vs tors. theta energy: -95.771 Dist. restrs. and SS energy: 16.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -1077.876518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.876518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.097640 (E_RNA) where: Base-Base interactions energy: -796.076 where: short stacking energy: -312.182 Base-Backbone interact. energy: 6.790 local terms energy: -309.811376 where: bonds (distance) C4'-P energy: -50.915 bonds (distance) P-C4' energy: -58.894 flat angles C4'-P-C4' energy: -69.796 flat angles P-C4'-P energy: -37.219 tors. eta vs tors. theta energy: -92.987 Dist. restrs. and SS energy: 21.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -1072.165159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.165159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.565148 (E_RNA) where: Base-Base interactions energy: -782.882 where: short stacking energy: -314.606 Base-Backbone interact. energy: 6.080 local terms energy: -306.763090 where: bonds (distance) C4'-P energy: -63.786 bonds (distance) P-C4' energy: -46.182 flat angles C4'-P-C4' energy: -58.430 flat angles P-C4'-P energy: -44.022 tors. eta vs tors. theta energy: -94.344 Dist. restrs. and SS energy: 11.400 (S_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: 415 Temperature: 1.100000 Total energy: -1036.471425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.471425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.221261 (E_RNA) where: Base-Base interactions energy: -759.532 where: short stacking energy: -306.080 Base-Backbone interact. energy: 1.210 local terms energy: -295.899236 where: bonds (distance) C4'-P energy: -51.584 bonds (distance) P-C4' energy: -54.109 flat angles C4'-P-C4' energy: -61.823 flat angles P-C4'-P energy: -41.313 tors. eta vs tors. theta energy: -87.071 Dist. restrs. and SS energy: 17.750 (S_DIST_RNA) chem. 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: -1019.871969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.871969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.013887 (E_RNA) where: Base-Base interactions energy: -751.608 where: short stacking energy: -298.982 Base-Backbone interact. energy: -0.121 local terms energy: -285.285303 where: bonds (distance) C4'-P energy: -54.390 bonds (distance) P-C4' energy: -51.501 flat angles C4'-P-C4' energy: -55.219 flat angles P-C4'-P energy: -41.972 tors. eta vs tors. theta energy: -82.202 Dist. restrs. and SS energy: 17.142 (S_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: 415 Temperature: 1.200000 Total energy: -989.940155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.940155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.253730 (E_RNA) where: Base-Base interactions energy: -754.250 where: short stacking energy: -297.227 Base-Backbone interact. energy: -2.483 local terms energy: -248.520476 where: bonds (distance) C4'-P energy: -32.342 bonds (distance) P-C4' energy: -40.681 flat angles C4'-P-C4' energy: -53.059 flat angles P-C4'-P energy: -38.956 tors. eta vs tors. theta energy: -83.482 Dist. restrs. and SS energy: 15.314 (S_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: 415 Temperature: 1.250000 Total energy: -981.501677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.501677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.217286 (E_RNA) where: Base-Base interactions energy: -728.096 where: short stacking energy: -284.467 Base-Backbone interact. energy: -0.529 local terms energy: -272.592308 where: bonds (distance) C4'-P energy: -52.706 bonds (distance) P-C4' energy: -37.183 flat angles C4'-P-C4' energy: -57.277 flat angles P-C4'-P energy: -39.418 tors. eta vs tors. theta energy: -86.008 Dist. restrs. and SS energy: 19.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -952.128278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.128278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.480153 (E_RNA) where: Base-Base interactions energy: -714.579 where: short stacking energy: -284.646 Base-Backbone interact. energy: 1.087 local terms energy: -258.987689 where: bonds (distance) C4'-P energy: -51.082 bonds (distance) P-C4' energy: -37.426 flat angles C4'-P-C4' energy: -52.436 flat angles P-C4'-P energy: -34.045 tors. eta vs tors. theta energy: -83.998 Dist. restrs. and SS energy: 20.352 (S_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: 415 Temperature: 1.350000 Total energy: -898.427415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.427415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.643160 (E_RNA) where: Base-Base interactions energy: -670.404 where: short stacking energy: -256.733 Base-Backbone interact. energy: 0.824 local terms energy: -251.063821 where: bonds (distance) C4'-P energy: -50.061 bonds (distance) P-C4' energy: -42.123 flat angles C4'-P-C4' energy: -55.240 flat angles P-C4'-P energy: -34.476 tors. eta vs tors. theta energy: -69.164 Dist. restrs. and SS energy: 22.216 (S_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: 416 Temperature: 0.900000 Total energy: -1113.091059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.091059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.400780 (E_RNA) where: Base-Base interactions energy: -813.470 where: short stacking energy: -341.005 Base-Backbone interact. energy: -0.265 local terms energy: -315.665374 where: bonds (distance) C4'-P energy: -53.356 bonds (distance) P-C4' energy: -57.624 flat angles C4'-P-C4' energy: -64.775 flat angles P-C4'-P energy: -41.573 tors. eta vs tors. theta energy: -98.338 Dist. restrs. and SS energy: 16.310 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -1098.534279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.534279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.768451 (E_RNA) where: Base-Base interactions energy: -786.428 where: short stacking energy: -320.884 Base-Backbone interact. energy: -0.424 local terms energy: -325.916736 where: bonds (distance) C4'-P energy: -52.873 bonds (distance) P-C4' energy: -61.459 flat angles C4'-P-C4' energy: -71.081 flat angles P-C4'-P energy: -43.157 tors. eta vs tors. theta energy: -97.346 Dist. restrs. and SS energy: 14.234 (S_DIST_RNA) chem. 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: -1089.648323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.648323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.841809 (E_RNA) where: Base-Base interactions energy: -824.613 where: short stacking energy: -330.099 Base-Backbone interact. energy: 6.012 local terms energy: -293.241628 where: bonds (distance) C4'-P energy: -56.677 bonds (distance) P-C4' energy: -44.137 flat angles C4'-P-C4' energy: -59.549 flat angles P-C4'-P energy: -43.139 tors. eta vs tors. theta energy: -89.740 Dist. restrs. and SS energy: 22.193 (S_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: 416 Temperature: 1.050000 Total energy: -1061.223178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.223178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.879690 (E_RNA) where: Base-Base interactions energy: -771.403 where: short stacking energy: -319.996 Base-Backbone interact. energy: -1.294 local terms energy: -304.181967 where: bonds (distance) C4'-P energy: -53.176 bonds (distance) P-C4' energy: -57.382 flat angles C4'-P-C4' energy: -63.990 flat angles P-C4'-P energy: -34.295 tors. eta vs tors. theta energy: -95.338 Dist. restrs. and SS energy: 15.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -1024.963680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.963680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.682995 (E_RNA) where: Base-Base interactions energy: -756.116 where: short stacking energy: -301.643 Base-Backbone interact. energy: -0.284 local terms energy: -285.283312 where: bonds (distance) C4'-P energy: -46.020 bonds (distance) P-C4' energy: -56.806 flat angles C4'-P-C4' energy: -62.861 flat angles P-C4'-P energy: -36.226 tors. eta vs tors. theta energy: -83.371 Dist. restrs. and SS energy: 16.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -1026.050372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.050372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.423500 (E_RNA) where: Base-Base interactions energy: -757.006 where: short stacking energy: -306.039 Base-Backbone interact. energy: 1.495 local terms energy: -285.912832 where: bonds (distance) C4'-P energy: -47.564 bonds (distance) P-C4' energy: -49.289 flat angles C4'-P-C4' energy: -64.753 flat angles P-C4'-P energy: -38.453 tors. eta vs tors. theta energy: -85.854 Dist. restrs. and SS energy: 15.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -985.914376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.914376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.583401 (E_RNA) where: Base-Base interactions energy: -731.484 where: short stacking energy: -290.131 Base-Backbone interact. energy: 0.830 local terms energy: -274.929466 where: bonds (distance) C4'-P energy: -30.530 bonds (distance) P-C4' energy: -51.499 flat angles C4'-P-C4' energy: -64.569 flat angles P-C4'-P energy: -39.124 tors. eta vs tors. theta energy: -89.208 Dist. restrs. and SS energy: 19.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -955.062766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.062766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.281147 (E_RNA) where: Base-Base interactions energy: -713.573 where: short stacking energy: -287.414 Base-Backbone interact. energy: 1.423 local terms energy: -260.131491 where: bonds (distance) C4'-P energy: -36.864 bonds (distance) P-C4' energy: -49.498 flat angles C4'-P-C4' energy: -52.392 flat angles P-C4'-P energy: -47.472 tors. eta vs tors. theta energy: -73.905 Dist. restrs. and SS energy: 17.218 (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: 416 Temperature: 1.300000 Total energy: -933.797390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.797390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.335285 (E_RNA) where: Base-Base interactions energy: -712.493 where: short stacking energy: -271.313 Base-Backbone interact. energy: 5.022 local terms energy: -245.864259 where: bonds (distance) C4'-P energy: -38.773 bonds (distance) P-C4' energy: -33.997 flat angles C4'-P-C4' energy: -62.405 flat angles P-C4'-P energy: -40.846 tors. eta vs tors. theta energy: -69.843 Dist. restrs. and SS energy: 19.538 (S_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: 416 Temperature: 1.350000 Total energy: -926.215051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.215051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.595006 (E_RNA) where: Base-Base interactions energy: -676.614 where: short stacking energy: -265.827 Base-Backbone interact. energy: -0.339 local terms energy: -272.642142 where: bonds (distance) C4'-P energy: -42.092 bonds (distance) P-C4' energy: -52.984 flat angles C4'-P-C4' energy: -53.366 flat angles P-C4'-P energy: -40.743 tors. eta vs tors. theta energy: -83.457 Dist. restrs. and SS energy: 23.380 (S_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: 417 Temperature: 0.900000 Total energy: -1121.014208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.014208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.189678 (E_RNA) where: Base-Base interactions energy: -818.129 where: short stacking energy: -336.346 Base-Backbone interact. energy: 1.604 local terms energy: -320.664931 where: bonds (distance) C4'-P energy: -52.562 bonds (distance) P-C4' energy: -58.085 flat angles C4'-P-C4' energy: -68.171 flat angles P-C4'-P energy: -44.710 tors. eta vs tors. theta energy: -97.136 Dist. restrs. and SS energy: 16.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -1111.710617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.710617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.091630 (E_RNA) where: Base-Base interactions energy: -808.255 where: short stacking energy: -320.915 Base-Backbone interact. energy: -0.089 local terms energy: -320.747433 where: bonds (distance) C4'-P energy: -53.471 bonds (distance) P-C4' energy: -62.826 flat angles C4'-P-C4' energy: -65.519 flat angles P-C4'-P energy: -47.280 tors. eta vs tors. theta energy: -91.651 Dist. restrs. and SS energy: 17.381 (S_DIST_RNA) chem. 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: -1085.810642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.810642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.366473 (E_RNA) where: Base-Base interactions energy: -817.754 where: short stacking energy: -326.021 Base-Backbone interact. energy: -1.531 local terms energy: -289.081331 where: bonds (distance) C4'-P energy: -46.005 bonds (distance) P-C4' energy: -50.848 flat angles C4'-P-C4' energy: -60.606 flat angles P-C4'-P energy: -38.071 tors. eta vs tors. theta energy: -93.551 Dist. restrs. and SS energy: 22.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -1046.783753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.783753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.016416 (E_RNA) where: Base-Base interactions energy: -764.043 where: short stacking energy: -304.355 Base-Backbone interact. energy: -0.292 local terms energy: -297.680752 where: bonds (distance) C4'-P energy: -47.858 bonds (distance) P-C4' energy: -49.051 flat angles C4'-P-C4' energy: -68.886 flat angles P-C4'-P energy: -39.040 tors. eta vs tors. theta energy: -92.845 Dist. restrs. and SS energy: 15.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -1054.884781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.884781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.362103 (E_RNA) where: Base-Base interactions energy: -784.227 where: short stacking energy: -319.992 Base-Backbone interact. energy: 0.607 local terms energy: -288.741729 where: bonds (distance) C4'-P energy: -47.977 bonds (distance) P-C4' energy: -50.300 flat angles C4'-P-C4' energy: -63.240 flat angles P-C4'-P energy: -39.228 tors. eta vs tors. theta energy: -87.996 Dist. restrs. and SS energy: 17.477 (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: 3 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -1002.083799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.083799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.019294 (E_RNA) where: Base-Base interactions energy: -726.730 where: short stacking energy: -291.425 Base-Backbone interact. energy: -1.490 local terms energy: -292.798673 where: bonds (distance) C4'-P energy: -54.405 bonds (distance) P-C4' energy: -50.665 flat angles C4'-P-C4' energy: -58.078 flat angles P-C4'-P energy: -43.797 tors. eta vs tors. theta energy: -85.854 Dist. restrs. and SS energy: 18.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -973.999553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.999553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.297844 (E_RNA) where: Base-Base interactions energy: -713.940 where: short stacking energy: -276.651 Base-Backbone interact. energy: 6.678 local terms energy: -282.035502 where: bonds (distance) C4'-P energy: -52.490 bonds (distance) P-C4' energy: -52.539 flat angles C4'-P-C4' energy: -54.628 flat angles P-C4'-P energy: -37.285 tors. eta vs tors. theta energy: -85.094 Dist. restrs. and SS energy: 15.298 (S_DIST_RNA) chem. 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: -933.933253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.933253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.559588 (E_RNA) where: Base-Base interactions energy: -695.321 where: short stacking energy: -266.443 Base-Backbone interact. energy: 5.592 local terms energy: -259.830654 where: bonds (distance) C4'-P energy: -37.672 bonds (distance) P-C4' energy: -56.031 flat angles C4'-P-C4' energy: -57.848 flat angles P-C4'-P energy: -35.361 tors. eta vs tors. theta energy: -72.919 Dist. restrs. and SS energy: 15.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -927.024755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.024755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.174933 (E_RNA) where: Base-Base interactions energy: -675.393 where: short stacking energy: -269.717 Base-Backbone interact. energy: 2.410 local terms energy: -268.192027 where: bonds (distance) C4'-P energy: -47.347 bonds (distance) P-C4' energy: -53.778 flat angles C4'-P-C4' energy: -52.374 flat angles P-C4'-P energy: -37.149 tors. eta vs tors. theta energy: -77.544 Dist. restrs. and SS energy: 14.150 (S_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: 417 Temperature: 1.350000 Total energy: -884.034303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.034303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.649506 (E_RNA) where: Base-Base interactions energy: -665.064 where: short stacking energy: -262.973 Base-Backbone interact. energy: 3.405 local terms energy: -242.990411 where: bonds (distance) C4'-P energy: -37.307 bonds (distance) P-C4' energy: -52.739 flat angles C4'-P-C4' energy: -55.270 flat angles P-C4'-P energy: -32.037 tors. eta vs tors. theta energy: -65.637 Dist. restrs. and SS energy: 20.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -1122.942155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.942155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.419559 (E_RNA) where: Base-Base interactions energy: -798.861 where: short stacking energy: -326.949 Base-Backbone interact. energy: -0.913 local terms energy: -340.645878 where: bonds (distance) C4'-P energy: -61.400 bonds (distance) P-C4' energy: -64.453 flat angles C4'-P-C4' energy: -69.095 flat angles P-C4'-P energy: -47.109 tors. eta vs tors. theta energy: -98.588 Dist. restrs. and SS energy: 17.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -1098.842714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.842714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.905974 (E_RNA) where: Base-Base interactions energy: -803.695 where: short stacking energy: -330.040 Base-Backbone interact. energy: -0.833 local terms energy: -311.378636 where: bonds (distance) C4'-P energy: -46.741 bonds (distance) P-C4' energy: -59.893 flat angles C4'-P-C4' energy: -64.129 flat angles P-C4'-P energy: -46.444 tors. eta vs tors. theta energy: -94.171 Dist. restrs. and SS energy: 17.063 (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: 5 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -1068.314714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.314714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.789173 (E_RNA) where: Base-Base interactions energy: -782.677 where: short stacking energy: -316.892 Base-Backbone interact. energy: -0.542 local terms energy: -299.570530 where: bonds (distance) C4'-P energy: -48.356 bonds (distance) P-C4' energy: -60.650 flat angles C4'-P-C4' energy: -62.468 flat angles P-C4'-P energy: -42.227 tors. eta vs tors. theta energy: -85.870 Dist. restrs. and SS energy: 14.474 (S_DIST_RNA) chem. 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: -1055.205564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.205564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.617641 (E_RNA) where: Base-Base interactions energy: -788.320 where: short stacking energy: -320.020 Base-Backbone interact. energy: 5.198 local terms energy: -291.495182 where: bonds (distance) C4'-P energy: -54.126 bonds (distance) P-C4' energy: -47.259 flat angles C4'-P-C4' energy: -52.093 flat angles P-C4'-P energy: -45.960 tors. eta vs tors. theta energy: -92.058 Dist. restrs. and SS energy: 19.412 (S_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: 418 Temperature: 1.100000 Total energy: -1042.344659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.344659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.410417 (E_RNA) where: Base-Base interactions energy: -772.199 where: short stacking energy: -323.327 Base-Backbone interact. energy: 0.681 local terms energy: -290.892780 where: bonds (distance) C4'-P energy: -49.296 bonds (distance) P-C4' energy: -47.476 flat angles C4'-P-C4' energy: -59.519 flat angles P-C4'-P energy: -43.381 tors. eta vs tors. theta energy: -91.221 Dist. restrs. and SS energy: 20.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -1000.782313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.782313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.576755 (E_RNA) where: Base-Base interactions energy: -725.982 where: short stacking energy: -282.861 Base-Backbone interact. energy: 4.905 local terms energy: -300.499847 where: bonds (distance) C4'-P energy: -58.257 bonds (distance) P-C4' energy: -53.845 flat angles C4'-P-C4' energy: -61.744 flat angles P-C4'-P energy: -48.273 tors. eta vs tors. theta energy: -78.380 Dist. restrs. and SS energy: 20.794 (S_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: -967.393917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.393917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.222926 (E_RNA) where: Base-Base interactions energy: -702.833 where: short stacking energy: -265.209 Base-Backbone interact. energy: 4.718 local terms energy: -288.107983 where: bonds (distance) C4'-P energy: -52.993 bonds (distance) P-C4' energy: -48.525 flat angles C4'-P-C4' energy: -60.595 flat angles P-C4'-P energy: -43.090 tors. eta vs tors. theta energy: -82.905 Dist. restrs. and SS energy: 18.829 (S_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: -979.307435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.307435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.286448 (E_RNA) where: Base-Base interactions energy: -712.481 where: short stacking energy: -298.995 Base-Backbone interact. energy: -0.112 local terms energy: -280.693712 where: bonds (distance) C4'-P energy: -50.950 bonds (distance) P-C4' energy: -49.284 flat angles C4'-P-C4' energy: -58.658 flat angles P-C4'-P energy: -36.880 tors. eta vs tors. theta energy: -84.921 Dist. restrs. and SS energy: 13.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -916.610044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.610044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.837768 (E_RNA) where: Base-Base interactions energy: -690.427 where: short stacking energy: -267.625 Base-Backbone interact. energy: -1.881 local terms energy: -234.530032 where: bonds (distance) C4'-P energy: -38.470 bonds (distance) P-C4' energy: -39.967 flat angles C4'-P-C4' energy: -55.598 flat angles P-C4'-P energy: -32.463 tors. eta vs tors. theta energy: -68.032 Dist. restrs. and SS energy: 10.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -864.497268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.497268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.677547 (E_RNA) where: Base-Base interactions energy: -633.039 where: short stacking energy: -238.684 Base-Backbone interact. energy: 3.231 local terms energy: -253.869164 where: bonds (distance) C4'-P energy: -49.571 bonds (distance) P-C4' energy: -51.513 flat angles C4'-P-C4' energy: -53.890 flat angles P-C4'-P energy: -24.987 tors. eta vs tors. theta energy: -73.909 Dist. restrs. and SS energy: 19.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -1123.029458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.029458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.325157 (E_RNA) where: Base-Base interactions energy: -800.184 where: short stacking energy: -329.238 Base-Backbone interact. energy: 0.404 local terms energy: -339.545446 where: bonds (distance) C4'-P energy: -64.580 bonds (distance) P-C4' energy: -64.820 flat angles C4'-P-C4' energy: -71.249 flat angles P-C4'-P energy: -45.407 tors. eta vs tors. theta energy: -93.489 Dist. restrs. and SS energy: 16.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -1093.899999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.899999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.057179 (E_RNA) where: Base-Base interactions energy: -802.240 where: short stacking energy: -321.462 Base-Backbone interact. energy: 4.520 local terms energy: -312.336855 where: bonds (distance) C4'-P energy: -52.710 bonds (distance) P-C4' energy: -60.657 flat angles C4'-P-C4' energy: -64.962 flat angles P-C4'-P energy: -47.075 tors. eta vs tors. theta energy: -86.933 Dist. restrs. and SS energy: 16.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -1094.714748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.714748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.997005 (E_RNA) where: Base-Base interactions energy: -810.280 where: short stacking energy: -315.920 Base-Backbone interact. energy: 4.934 local terms energy: -305.651663 where: bonds (distance) C4'-P energy: -56.950 bonds (distance) P-C4' energy: -51.052 flat angles C4'-P-C4' energy: -64.815 flat angles P-C4'-P energy: -43.741 tors. eta vs tors. theta energy: -89.094 Dist. restrs. and SS energy: 16.282 (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: 6 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -1063.109870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.109870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.545771 (E_RNA) where: Base-Base interactions energy: -784.238 where: short stacking energy: -319.226 Base-Backbone interact. energy: 1.793 local terms energy: -296.100568 where: bonds (distance) C4'-P energy: -50.847 bonds (distance) P-C4' energy: -49.386 flat angles C4'-P-C4' energy: -56.136 flat angles P-C4'-P energy: -44.878 tors. eta vs tors. theta energy: -94.853 Dist. restrs. and SS energy: 15.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -1031.520102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.520102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.432530 (E_RNA) where: Base-Base interactions energy: -755.926 where: short stacking energy: -301.809 Base-Backbone interact. energy: 3.415 local terms energy: -299.920773 where: bonds (distance) C4'-P energy: -57.498 bonds (distance) P-C4' energy: -52.253 flat angles C4'-P-C4' energy: -59.964 flat angles P-C4'-P energy: -42.427 tors. eta vs tors. theta energy: -87.778 Dist. restrs. and SS energy: 20.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -1019.104349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.104349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.325373 (E_RNA) where: Base-Base interactions energy: -760.992 where: short stacking energy: -301.150 Base-Backbone interact. energy: 7.653 local terms energy: -285.986238 where: bonds (distance) C4'-P energy: -51.961 bonds (distance) P-C4' energy: -48.648 flat angles C4'-P-C4' energy: -60.189 flat angles P-C4'-P energy: -33.056 tors. eta vs tors. theta energy: -92.132 Dist. restrs. and SS energy: 20.221 (S_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: 419 Temperature: 1.200000 Total energy: -957.115120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.115120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.649141 (E_RNA) where: Base-Base interactions energy: -711.450 where: short stacking energy: -274.005 Base-Backbone interact. energy: 2.381 local terms energy: -269.579556 where: bonds (distance) C4'-P energy: -42.844 bonds (distance) P-C4' energy: -50.879 flat angles C4'-P-C4' energy: -57.279 flat angles P-C4'-P energy: -40.285 tors. eta vs tors. theta energy: -78.294 Dist. restrs. and SS energy: 21.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -989.404418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.404418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.741139 (E_RNA) where: Base-Base interactions energy: -719.728 where: short stacking energy: -288.579 Base-Backbone interact. energy: -0.424 local terms energy: -284.588899 where: bonds (distance) C4'-P energy: -38.532 bonds (distance) P-C4' energy: -52.889 flat angles C4'-P-C4' energy: -61.407 flat angles P-C4'-P energy: -43.157 tors. eta vs tors. theta energy: -88.605 Dist. restrs. and SS energy: 15.337 (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: 1 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -888.103460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.103460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.247343 (E_RNA) where: Base-Base interactions energy: -653.899 where: short stacking energy: -241.864 Base-Backbone interact. energy: -0.549 local terms energy: -247.798647 where: bonds (distance) C4'-P energy: -48.879 bonds (distance) P-C4' energy: -48.418 flat angles C4'-P-C4' energy: -47.539 flat angles P-C4'-P energy: -34.826 tors. eta vs tors. theta energy: -68.137 Dist. restrs. and SS energy: 14.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -870.716851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.716851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.712342 (E_RNA) where: Base-Base interactions energy: -662.214 where: short stacking energy: -237.122 Base-Backbone interact. energy: 0.612 local terms energy: -227.110292 where: bonds (distance) C4'-P energy: -38.489 bonds (distance) P-C4' energy: -45.086 flat angles C4'-P-C4' energy: -55.733 flat angles P-C4'-P energy: -21.002 tors. eta vs tors. theta energy: -66.800 Dist. restrs. and SS energy: 17.995 (S_DIST_RNA) chem. 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: -1134.137432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.137432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.402006 (E_RNA) where: Base-Base interactions energy: -829.837 where: short stacking energy: -330.497 Base-Backbone interact. energy: 4.688 local terms energy: -324.252690 where: bonds (distance) C4'-P energy: -59.044 bonds (distance) P-C4' energy: -57.969 flat angles C4'-P-C4' energy: -65.443 flat angles P-C4'-P energy: -47.520 tors. eta vs tors. theta energy: -94.277 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: 2, replica: 9 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -1093.576481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.576481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.664329 (E_RNA) where: Base-Base interactions energy: -780.096 where: short stacking energy: -314.766 Base-Backbone interact. energy: -0.354 local terms energy: -330.214599 where: bonds (distance) C4'-P energy: -58.567 bonds (distance) P-C4' energy: -61.773 flat angles C4'-P-C4' energy: -65.514 flat angles P-C4'-P energy: -48.519 tors. eta vs tors. theta energy: -95.842 Dist. restrs. and SS energy: 17.088 (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: 5 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -1081.338339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.338339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.124153 (E_RNA) where: Base-Base interactions energy: -802.272 where: short stacking energy: -339.626 Base-Backbone interact. energy: -1.653 local terms energy: -292.198891 where: bonds (distance) C4'-P energy: -58.854 bonds (distance) P-C4' energy: -38.532 flat angles C4'-P-C4' energy: -61.964 flat angles P-C4'-P energy: -38.863 tors. eta vs tors. theta energy: -93.986 Dist. restrs. and SS energy: 14.786 (S_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: 420 Temperature: 1.050000 Total energy: -1049.148520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.148520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.361920 (E_RNA) where: Base-Base interactions energy: -772.543 where: short stacking energy: -300.451 Base-Backbone interact. energy: -0.305 local terms energy: -292.513724 where: bonds (distance) C4'-P energy: -40.229 bonds (distance) P-C4' energy: -56.385 flat angles C4'-P-C4' energy: -64.327 flat angles P-C4'-P energy: -46.833 tors. eta vs tors. theta energy: -84.739 Dist. restrs. and SS energy: 16.213 (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: 2 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -1043.738313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.738313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.746016 (E_RNA) where: Base-Base interactions energy: -773.450 where: short stacking energy: -322.612 Base-Backbone interact. energy: 0.174 local terms energy: -288.469881 where: bonds (distance) C4'-P energy: -49.791 bonds (distance) P-C4' energy: -47.693 flat angles C4'-P-C4' energy: -57.654 flat angles P-C4'-P energy: -42.820 tors. eta vs tors. theta energy: -90.512 Dist. restrs. and SS energy: 18.008 (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: 3 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -1020.819685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.819685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.317313 (E_RNA) where: Base-Base interactions energy: -753.497 where: short stacking energy: -303.192 Base-Backbone interact. energy: 4.769 local terms energy: -293.590018 where: bonds (distance) C4'-P energy: -46.789 bonds (distance) P-C4' energy: -51.422 flat angles C4'-P-C4' energy: -64.423 flat angles P-C4'-P energy: -40.079 tors. eta vs tors. theta energy: -90.876 Dist. restrs. and SS energy: 21.498 (S_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: 420 Temperature: 1.200000 Total energy: -976.789740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.789740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.074631 (E_RNA) where: Base-Base interactions energy: -707.066 where: short stacking energy: -277.486 Base-Backbone interact. energy: 5.452 local terms energy: -290.460925 where: bonds (distance) C4'-P energy: -50.877 bonds (distance) P-C4' energy: -58.389 flat angles C4'-P-C4' energy: -57.186 flat angles P-C4'-P energy: -37.234 tors. eta vs tors. theta energy: -86.775 Dist. restrs. and SS energy: 15.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -957.247169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.247169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.381291 (E_RNA) where: Base-Base interactions energy: -704.816 where: short stacking energy: -275.565 Base-Backbone interact. energy: 2.690 local terms energy: -277.254939 where: bonds (distance) C4'-P energy: -59.592 bonds (distance) P-C4' energy: -46.500 flat angles C4'-P-C4' energy: -52.949 flat angles P-C4'-P energy: -40.066 tors. eta vs tors. theta energy: -78.148 Dist. restrs. and SS energy: 22.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -900.866569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.866569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.533990 (E_RNA) where: Base-Base interactions energy: -650.009 where: short stacking energy: -268.422 Base-Backbone interact. energy: -1.234 local terms energy: -265.291584 where: bonds (distance) C4'-P energy: -48.003 bonds (distance) P-C4' energy: -51.163 flat angles C4'-P-C4' energy: -50.761 flat angles P-C4'-P energy: -35.530 tors. eta vs tors. theta energy: -79.835 Dist. restrs. and SS energy: 15.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -853.981836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.981836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.349616 (E_RNA) where: Base-Base interactions energy: -627.507 where: short stacking energy: -252.053 Base-Backbone interact. energy: -1.195 local terms energy: -248.648317 where: bonds (distance) C4'-P energy: -35.757 bonds (distance) P-C4' energy: -51.781 flat angles C4'-P-C4' energy: -54.713 flat angles P-C4'-P energy: -33.959 tors. eta vs tors. theta energy: -72.438 Dist. restrs. and SS energy: 23.368 (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: 421 Temperature: 0.900000 Total energy: -1120.738199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.738199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.478474 (E_RNA) where: Base-Base interactions energy: -805.597 where: short stacking energy: -329.184 Base-Backbone interact. energy: -0.889 local terms energy: -328.992474 where: bonds (distance) C4'-P energy: -50.603 bonds (distance) P-C4' energy: -64.117 flat angles C4'-P-C4' energy: -68.318 flat angles P-C4'-P energy: -52.171 tors. eta vs tors. theta energy: -93.783 Dist. restrs. and SS energy: 14.740 (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: 5 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -1105.627633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.627633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.705603 (E_RNA) where: Base-Base interactions energy: -800.850 where: short stacking energy: -326.900 Base-Backbone interact. energy: 4.650 local terms energy: -327.505154 where: bonds (distance) C4'-P energy: -54.201 bonds (distance) P-C4' energy: -57.776 flat angles C4'-P-C4' energy: -70.070 flat angles P-C4'-P energy: -46.275 tors. eta vs tors. theta energy: -99.182 Dist. restrs. and SS energy: 18.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -1080.102225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.102225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.922114 (E_RNA) where: Base-Base interactions energy: -779.693 where: short stacking energy: -319.863 Base-Backbone interact. energy: -1.288 local terms energy: -314.941143 where: bonds (distance) C4'-P energy: -52.911 bonds (distance) P-C4' energy: -59.679 flat angles C4'-P-C4' energy: -65.069 flat angles P-C4'-P energy: -39.915 tors. eta vs tors. theta energy: -97.367 Dist. restrs. and SS energy: 15.820 (S_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: 421 Temperature: 1.050000 Total energy: -1057.606238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.606238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.390412 (E_RNA) where: Base-Base interactions energy: -789.660 where: short stacking energy: -319.881 Base-Backbone interact. energy: -1.455 local terms energy: -284.275630 where: bonds (distance) C4'-P energy: -46.234 bonds (distance) P-C4' energy: -43.522 flat angles C4'-P-C4' energy: -56.249 flat angles P-C4'-P energy: -46.672 tors. eta vs tors. theta energy: -91.599 Dist. restrs. and SS energy: 17.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -1029.428626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.428626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.738188 (E_RNA) where: Base-Base interactions energy: -763.590 where: short stacking energy: -316.242 Base-Backbone interact. energy: -1.066 local terms energy: -287.081462 where: bonds (distance) C4'-P energy: -51.588 bonds (distance) P-C4' energy: -47.823 flat angles C4'-P-C4' energy: -63.518 flat angles P-C4'-P energy: -35.682 tors. eta vs tors. theta energy: -88.470 Dist. restrs. and SS energy: 22.310 (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: 421 Temperature: 1.150000 Total energy: -1007.795729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.795729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.235756 (E_RNA) where: Base-Base interactions energy: -738.188 where: short stacking energy: -298.477 Base-Backbone interact. energy: 0.555 local terms energy: -286.602593 where: bonds (distance) C4'-P energy: -50.245 bonds (distance) P-C4' energy: -51.701 flat angles C4'-P-C4' energy: -56.959 flat angles P-C4'-P energy: -44.333 tors. eta vs tors. theta energy: -83.365 Dist. restrs. and SS energy: 16.440 (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: 3 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -1010.503562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.503562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.613175 (E_RNA) where: Base-Base interactions energy: -746.683 where: short stacking energy: -283.792 Base-Backbone interact. energy: 6.330 local terms energy: -294.260251 where: bonds (distance) C4'-P energy: -51.575 bonds (distance) P-C4' energy: -50.222 flat angles C4'-P-C4' energy: -60.679 flat angles P-C4'-P energy: -40.132 tors. eta vs tors. theta energy: -91.652 Dist. restrs. and SS energy: 24.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -947.406337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.406337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.096680 (E_RNA) where: Base-Base interactions energy: -718.972 where: short stacking energy: -278.912 Base-Backbone interact. energy: 5.482 local terms energy: -255.606200 where: bonds (distance) C4'-P energy: -42.402 bonds (distance) P-C4' energy: -49.016 flat angles C4'-P-C4' energy: -51.410 flat angles P-C4'-P energy: -30.809 tors. eta vs tors. theta energy: -81.969 Dist. restrs. and SS energy: 21.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -916.941707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.941707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.411287 (E_RNA) where: Base-Base interactions energy: -700.075 where: short stacking energy: -261.824 Base-Backbone interact. energy: 4.589 local terms energy: -239.925351 where: bonds (distance) C4'-P energy: -34.217 bonds (distance) P-C4' energy: -53.014 flat angles C4'-P-C4' energy: -52.591 flat angles P-C4'-P energy: -29.591 tors. eta vs tors. theta energy: -70.513 Dist. restrs. and SS energy: 18.470 (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: 4 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -874.152927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.152927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.325611 (E_RNA) where: Base-Base interactions energy: -644.460 where: short stacking energy: -272.465 Base-Backbone interact. energy: 0.270 local terms energy: -245.136181 where: bonds (distance) C4'-P energy: -38.130 bonds (distance) P-C4' energy: -47.530 flat angles C4'-P-C4' energy: -51.158 flat angles P-C4'-P energy: -34.141 tors. eta vs tors. theta energy: -74.178 Dist. restrs. and SS energy: 15.173 (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: 5 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -1116.351151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.351151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.575897 (E_RNA) where: Base-Base interactions energy: -816.334 where: short stacking energy: -322.022 Base-Backbone interact. energy: 4.247 local terms energy: -320.489463 where: bonds (distance) C4'-P energy: -56.216 bonds (distance) P-C4' energy: -61.556 flat angles C4'-P-C4' energy: -66.655 flat angles P-C4'-P energy: -42.578 tors. eta vs tors. theta energy: -93.484 Dist. restrs. and SS energy: 16.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -1119.535541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.535541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.339490 (E_RNA) where: Base-Base interactions energy: -817.068 where: short stacking energy: -323.853 Base-Backbone interact. energy: 0.745 local terms energy: -319.016717 where: bonds (distance) C4'-P energy: -55.012 bonds (distance) P-C4' energy: -53.908 flat angles C4'-P-C4' energy: -67.830 flat angles P-C4'-P energy: -44.764 tors. eta vs tors. theta energy: -97.503 Dist. restrs. and SS energy: 15.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -1087.500662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.500662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.701813 (E_RNA) where: Base-Base interactions energy: -790.562 where: short stacking energy: -333.980 Base-Backbone interact. energy: -1.354 local terms energy: -311.785515 where: bonds (distance) C4'-P energy: -56.664 bonds (distance) P-C4' energy: -56.315 flat angles C4'-P-C4' energy: -61.061 flat angles P-C4'-P energy: -41.251 tors. eta vs tors. theta energy: -96.494 Dist. restrs. and SS energy: 16.201 (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: 6 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -1071.091751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.091751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.269206 (E_RNA) where: Base-Base interactions energy: -778.123 where: short stacking energy: -301.962 Base-Backbone interact. energy: -1.054 local terms energy: -310.091547 where: bonds (distance) C4'-P energy: -57.617 bonds (distance) P-C4' energy: -55.777 flat angles C4'-P-C4' energy: -55.079 flat angles P-C4'-P energy: -48.932 tors. eta vs tors. theta energy: -92.685 Dist. restrs. and SS energy: 18.177 (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: 2 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -1040.282455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.282455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.311088 (E_RNA) where: Base-Base interactions energy: -774.493 where: short stacking energy: -298.641 Base-Backbone interact. energy: -0.334 local terms energy: -283.484292 where: bonds (distance) C4'-P energy: -60.711 bonds (distance) P-C4' energy: -42.047 flat angles C4'-P-C4' energy: -52.825 flat angles P-C4'-P energy: -35.814 tors. eta vs tors. theta energy: -92.087 Dist. restrs. and SS energy: 18.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -1014.803249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.803249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.371806 (E_RNA) where: Base-Base interactions energy: -740.182 where: short stacking energy: -296.113 Base-Backbone interact. energy: 1.866 local terms energy: -293.056001 where: bonds (distance) C4'-P energy: -50.148 bonds (distance) P-C4' energy: -51.428 flat angles C4'-P-C4' energy: -63.630 flat angles P-C4'-P energy: -36.403 tors. eta vs tors. theta energy: -91.448 Dist. restrs. and SS energy: 16.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -1006.156775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.156775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.825671 (E_RNA) where: Base-Base interactions energy: -740.462 where: short stacking energy: -288.692 Base-Backbone interact. energy: -0.271 local terms energy: -284.092137 where: bonds (distance) C4'-P energy: -46.418 bonds (distance) P-C4' energy: -45.182 flat angles C4'-P-C4' energy: -64.921 flat angles P-C4'-P energy: -39.551 tors. eta vs tors. theta energy: -88.021 Dist. restrs. and SS energy: 18.669 (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: 10 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -978.405782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.405782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.695751 (E_RNA) where: Base-Base interactions energy: -727.695 where: short stacking energy: -288.402 Base-Backbone interact. energy: 5.138 local terms energy: -276.138649 where: bonds (distance) C4'-P energy: -48.611 bonds (distance) P-C4' energy: -53.947 flat angles C4'-P-C4' energy: -47.045 flat angles P-C4'-P energy: -46.007 tors. eta vs tors. theta energy: -80.529 Dist. restrs. and SS energy: 20.290 (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: 422 Temperature: 1.300000 Total energy: -893.337361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.337361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.684158 (E_RNA) where: Base-Base interactions energy: -664.550 where: short stacking energy: -254.910 Base-Backbone interact. energy: 3.317 local terms energy: -250.451188 where: bonds (distance) C4'-P energy: -54.782 bonds (distance) P-C4' energy: -42.532 flat angles C4'-P-C4' energy: -47.512 flat angles P-C4'-P energy: -38.703 tors. eta vs tors. theta energy: -66.922 Dist. restrs. and SS energy: 18.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -888.958408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.958408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.804701 (E_RNA) where: Base-Base interactions energy: -661.478 where: short stacking energy: -252.566 Base-Backbone interact. energy: 8.070 local terms energy: -253.396533 where: bonds (distance) C4'-P energy: -48.547 bonds (distance) P-C4' energy: -45.856 flat angles C4'-P-C4' energy: -47.044 flat angles P-C4'-P energy: -35.079 tors. eta vs tors. theta energy: -76.870 Dist. restrs. and SS energy: 17.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -1117.369995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.369995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.268145 (E_RNA) where: Base-Base interactions energy: -823.472 where: short stacking energy: -345.788 Base-Backbone interact. energy: 7.233 local terms energy: -318.028278 where: bonds (distance) C4'-P energy: -57.961 bonds (distance) P-C4' energy: -46.802 flat angles C4'-P-C4' energy: -70.881 flat angles P-C4'-P energy: -43.189 tors. eta vs tors. theta energy: -99.195 Dist. restrs. and SS energy: 16.898 (S_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: 423 Temperature: 0.950000 Total energy: -1103.989182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.989182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.763644 (E_RNA) where: Base-Base interactions energy: -793.556 where: short stacking energy: -321.984 Base-Backbone interact. energy: -2.130 local terms energy: -323.077407 where: bonds (distance) C4'-P energy: -60.583 bonds (distance) P-C4' energy: -62.834 flat angles C4'-P-C4' energy: -66.287 flat angles P-C4'-P energy: -40.396 tors. eta vs tors. theta energy: -92.977 Dist. restrs. and SS energy: 14.774 (S_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: 423 Temperature: 1.000000 Total energy: -1089.990786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.990786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.617249 (E_RNA) where: Base-Base interactions energy: -799.768 where: short stacking energy: -316.640 Base-Backbone interact. energy: 10.380 local terms energy: -315.229551 where: bonds (distance) C4'-P energy: -59.702 bonds (distance) P-C4' energy: -55.229 flat angles C4'-P-C4' energy: -66.692 flat angles P-C4'-P energy: -40.765 tors. eta vs tors. theta energy: -92.842 Dist. restrs. and SS energy: 14.626 (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: 2 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -1052.895588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.895588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.112674 (E_RNA) where: Base-Base interactions energy: -788.357 where: short stacking energy: -296.749 Base-Backbone interact. energy: 3.227 local terms energy: -288.983070 where: bonds (distance) C4'-P energy: -53.393 bonds (distance) P-C4' energy: -53.232 flat angles C4'-P-C4' energy: -56.275 flat angles P-C4'-P energy: -40.506 tors. eta vs tors. theta energy: -85.577 Dist. restrs. and SS energy: 21.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -1056.475884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.475884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.327338 (E_RNA) where: Base-Base interactions energy: -782.804 where: short stacking energy: -303.277 Base-Backbone interact. energy: -0.821 local terms energy: -289.701865 where: bonds (distance) C4'-P energy: -49.316 bonds (distance) P-C4' energy: -53.511 flat angles C4'-P-C4' energy: -63.338 flat angles P-C4'-P energy: -37.701 tors. eta vs tors. theta energy: -85.837 Dist. restrs. and SS energy: 16.851 (S_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: 423 Temperature: 1.150000 Total energy: -1015.461227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.461227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.268231 (E_RNA) where: Base-Base interactions energy: -756.715 where: short stacking energy: -293.947 Base-Backbone interact. energy: 4.256 local terms energy: -285.809183 where: bonds (distance) C4'-P energy: -42.400 bonds (distance) P-C4' energy: -57.026 flat angles C4'-P-C4' energy: -68.244 flat angles P-C4'-P energy: -38.627 tors. eta vs tors. theta energy: -79.512 Dist. restrs. and SS energy: 22.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -975.423225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.423225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.334899 (E_RNA) where: Base-Base interactions energy: -717.018 where: short stacking energy: -277.354 Base-Backbone interact. energy: 5.082 local terms energy: -276.399291 where: bonds (distance) C4'-P energy: -49.446 bonds (distance) P-C4' energy: -53.118 flat angles C4'-P-C4' energy: -52.794 flat angles P-C4'-P energy: -37.469 tors. eta vs tors. theta energy: -83.572 Dist. restrs. and SS energy: 12.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -965.408357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.408357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.606981 (E_RNA) where: Base-Base interactions energy: -721.391 where: short stacking energy: -286.303 Base-Backbone interact. energy: -1.555 local terms energy: -262.660748 where: bonds (distance) C4'-P energy: -36.946 bonds (distance) P-C4' energy: -44.957 flat angles C4'-P-C4' energy: -61.135 flat angles P-C4'-P energy: -33.319 tors. eta vs tors. theta energy: -86.305 Dist. restrs. and SS energy: 20.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -894.855560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.855560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.584847 (E_RNA) where: Base-Base interactions energy: -678.046 where: short stacking energy: -267.302 Base-Backbone interact. energy: -1.340 local terms energy: -238.198788 where: bonds (distance) C4'-P energy: -31.672 bonds (distance) P-C4' energy: -47.856 flat angles C4'-P-C4' energy: -56.464 flat angles P-C4'-P energy: -31.922 tors. eta vs tors. theta energy: -70.285 Dist. restrs. and SS energy: 22.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -851.461946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.461946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.743471 (E_RNA) where: Base-Base interactions energy: -634.431 where: short stacking energy: -243.192 Base-Backbone interact. energy: 1.601 local terms energy: -231.912482 where: bonds (distance) C4'-P energy: -32.566 bonds (distance) P-C4' energy: -54.242 flat angles C4'-P-C4' energy: -49.860 flat angles P-C4'-P energy: -34.051 tors. eta vs tors. theta energy: -61.194 Dist. restrs. and SS energy: 13.282 (S_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: 424 Temperature: 0.900000 Total energy: -1118.249132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.249132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.724878 (E_RNA) where: Base-Base interactions energy: -826.397 where: short stacking energy: -332.464 Base-Backbone interact. energy: 6.431 local terms energy: -314.759314 where: bonds (distance) C4'-P energy: -54.391 bonds (distance) P-C4' energy: -53.158 flat angles C4'-P-C4' energy: -65.862 flat angles P-C4'-P energy: -50.300 tors. eta vs tors. theta energy: -91.048 Dist. restrs. and SS energy: 16.476 (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: 9 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -1097.851826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.851826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.203877 (E_RNA) where: Base-Base interactions energy: -785.305 where: short stacking energy: -316.589 Base-Backbone interact. energy: -1.496 local terms energy: -326.402121 where: bonds (distance) C4'-P energy: -64.063 bonds (distance) P-C4' energy: -59.065 flat angles C4'-P-C4' energy: -62.705 flat angles P-C4'-P energy: -43.881 tors. eta vs tors. theta energy: -96.688 Dist. restrs. and SS energy: 15.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -1085.493837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.493837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.769978 (E_RNA) where: Base-Base interactions energy: -795.714 where: short stacking energy: -320.426 Base-Backbone interact. energy: -0.753 local terms energy: -312.303043 where: bonds (distance) C4'-P energy: -52.782 bonds (distance) P-C4' energy: -52.948 flat angles C4'-P-C4' energy: -69.652 flat angles P-C4'-P energy: -43.053 tors. eta vs tors. theta energy: -93.868 Dist. restrs. and SS energy: 23.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -1057.641686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.641686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.832547 (E_RNA) where: Base-Base interactions energy: -765.219 where: short stacking energy: -299.302 Base-Backbone interact. energy: 5.557 local terms energy: -312.170488 where: bonds (distance) C4'-P energy: -55.873 bonds (distance) P-C4' energy: -57.454 flat angles C4'-P-C4' energy: -66.848 flat angles P-C4'-P energy: -47.169 tors. eta vs tors. theta energy: -84.828 Dist. restrs. and SS energy: 14.191 (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: 6 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -1036.010984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.010984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.571183 (E_RNA) where: Base-Base interactions energy: -753.614 where: short stacking energy: -302.716 Base-Backbone interact. energy: -0.014 local terms energy: -298.943381 where: bonds (distance) C4'-P energy: -59.674 bonds (distance) P-C4' energy: -46.414 flat angles C4'-P-C4' energy: -59.695 flat angles P-C4'-P energy: -44.302 tors. eta vs tors. theta energy: -88.858 Dist. restrs. and SS energy: 16.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -1009.517524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.517524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.042333 (E_RNA) where: Base-Base interactions energy: -749.565 where: short stacking energy: -300.182 Base-Backbone interact. energy: 10.128 local terms energy: -290.604950 where: bonds (distance) C4'-P energy: -42.673 bonds (distance) P-C4' energy: -61.020 flat angles C4'-P-C4' energy: -55.410 flat angles P-C4'-P energy: -42.786 tors. eta vs tors. theta energy: -88.716 Dist. restrs. and SS energy: 20.525 (S_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: 424 Temperature: 1.200000 Total energy: -964.603676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.603676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.511083 (E_RNA) where: Base-Base interactions energy: -724.026 where: short stacking energy: -292.583 Base-Backbone interact. energy: -0.715 local terms energy: -255.770115 where: bonds (distance) C4'-P energy: -40.776 bonds (distance) P-C4' energy: -40.776 flat angles C4'-P-C4' energy: -60.977 flat angles P-C4'-P energy: -30.741 tors. eta vs tors. theta energy: -82.499 Dist. restrs. and SS energy: 15.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -955.488490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.488490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.792509 (E_RNA) where: Base-Base interactions energy: -707.839 where: short stacking energy: -282.903 Base-Backbone interact. energy: 1.226 local terms energy: -271.179248 where: bonds (distance) C4'-P energy: -41.957 bonds (distance) P-C4' energy: -48.088 flat angles C4'-P-C4' energy: -56.308 flat angles P-C4'-P energy: -49.244 tors. eta vs tors. theta energy: -75.582 Dist. restrs. and SS energy: 22.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -902.488559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.488559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.672187 (E_RNA) where: Base-Base interactions energy: -665.229 where: short stacking energy: -255.873 Base-Backbone interact. energy: -0.156 local terms energy: -251.287309 where: bonds (distance) C4'-P energy: -46.949 bonds (distance) P-C4' energy: -50.544 flat angles C4'-P-C4' energy: -58.188 flat angles P-C4'-P energy: -31.807 tors. eta vs tors. theta energy: -63.800 Dist. restrs. and SS energy: 14.184 (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: 4 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -930.236850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.236850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.683253 (E_RNA) where: Base-Base interactions energy: -702.034 where: short stacking energy: -283.198 Base-Backbone interact. energy: -1.338 local terms energy: -247.311231 where: bonds (distance) C4'-P energy: -38.572 bonds (distance) P-C4' energy: -34.989 flat angles C4'-P-C4' energy: -56.722 flat angles P-C4'-P energy: -37.039 tors. eta vs tors. theta energy: -79.990 Dist. restrs. and SS energy: 20.446 (S_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: 425 Temperature: 0.900000 Total energy: -1133.768697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.768697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.752142 (E_RNA) where: Base-Base interactions energy: -828.778 where: short stacking energy: -333.946 Base-Backbone interact. energy: 6.771 local terms energy: -325.745058 where: bonds (distance) C4'-P energy: -48.859 bonds (distance) P-C4' energy: -64.064 flat angles C4'-P-C4' energy: -71.778 flat angles P-C4'-P energy: -46.657 tors. eta vs tors. theta energy: -94.387 Dist. restrs. and SS energy: 13.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -1096.916687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.916687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.953860 (E_RNA) where: Base-Base interactions energy: -801.997 where: short stacking energy: -324.440 Base-Backbone interact. energy: 5.984 local terms energy: -320.940612 where: bonds (distance) C4'-P energy: -60.748 bonds (distance) P-C4' energy: -58.015 flat angles C4'-P-C4' energy: -59.745 flat angles P-C4'-P energy: -49.466 tors. eta vs tors. theta energy: -92.967 Dist. restrs. and SS energy: 20.037 (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: 9 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -1088.166382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.166382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.858785 (E_RNA) where: Base-Base interactions energy: -788.329 where: short stacking energy: -313.930 Base-Backbone interact. energy: 1.149 local terms energy: -317.678771 where: bonds (distance) C4'-P energy: -57.493 bonds (distance) P-C4' energy: -57.398 flat angles C4'-P-C4' energy: -66.417 flat angles P-C4'-P energy: -43.405 tors. eta vs tors. theta energy: -92.967 Dist. restrs. and SS energy: 16.692 (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: 8 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -1065.086166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.086166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.951067 (E_RNA) where: Base-Base interactions energy: -786.053 where: short stacking energy: -314.062 Base-Backbone interact. energy: 4.535 local terms energy: -298.432641 where: bonds (distance) C4'-P energy: -47.695 bonds (distance) P-C4' energy: -53.209 flat angles C4'-P-C4' energy: -59.863 flat angles P-C4'-P energy: -48.498 tors. eta vs tors. theta energy: -89.167 Dist. restrs. and SS energy: 14.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -1042.401904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.401904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.826585 (E_RNA) where: Base-Base interactions energy: -765.380 where: short stacking energy: -302.732 Base-Backbone interact. energy: -0.558 local terms energy: -294.887814 where: bonds (distance) C4'-P energy: -54.139 bonds (distance) P-C4' energy: -43.854 flat angles C4'-P-C4' energy: -59.828 flat angles P-C4'-P energy: -49.031 tors. eta vs tors. theta energy: -88.037 Dist. restrs. and SS energy: 18.425 (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: 7 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -995.692496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.692496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.226221 (E_RNA) where: Base-Base interactions energy: -734.874 where: short stacking energy: -269.543 Base-Backbone interact. energy: -0.376 local terms energy: -274.976602 where: bonds (distance) C4'-P energy: -41.888 bonds (distance) P-C4' energy: -56.492 flat angles C4'-P-C4' energy: -62.610 flat angles P-C4'-P energy: -36.561 tors. eta vs tors. theta energy: -77.425 Dist. restrs. and SS energy: 14.534 (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: 3 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -1009.200838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.200838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.028060 (E_RNA) where: Base-Base interactions energy: -727.957 where: short stacking energy: -290.112 Base-Backbone interact. energy: 1.024 local terms energy: -302.094284 where: bonds (distance) C4'-P energy: -50.864 bonds (distance) P-C4' energy: -48.008 flat angles C4'-P-C4' energy: -68.386 flat angles P-C4'-P energy: -41.774 tors. eta vs tors. theta energy: -93.062 Dist. restrs. and SS energy: 19.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -940.343581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.343581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.712719 (E_RNA) where: Base-Base interactions energy: -701.659 where: short stacking energy: -277.449 Base-Backbone interact. energy: -0.148 local terms energy: -253.906069 where: bonds (distance) C4'-P energy: -46.080 bonds (distance) P-C4' energy: -50.069 flat angles C4'-P-C4' energy: -49.642 flat angles P-C4'-P energy: -32.139 tors. eta vs tors. theta energy: -75.976 Dist. restrs. and SS energy: 15.369 (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: 10 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -953.713593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.713593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.472147 (E_RNA) where: Base-Base interactions energy: -686.789 where: short stacking energy: -279.400 Base-Backbone interact. energy: -1.315 local terms energy: -286.367497 where: bonds (distance) C4'-P energy: -46.029 bonds (distance) P-C4' energy: -55.371 flat angles C4'-P-C4' energy: -62.403 flat angles P-C4'-P energy: -42.047 tors. eta vs tors. theta energy: -80.518 Dist. restrs. and SS energy: 20.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -942.778846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.778846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.609279 (E_RNA) where: Base-Base interactions energy: -694.122 where: short stacking energy: -276.465 Base-Backbone interact. energy: -1.292 local terms energy: -263.194903 where: bonds (distance) C4'-P energy: -49.579 bonds (distance) P-C4' energy: -42.069 flat angles C4'-P-C4' energy: -50.823 flat angles P-C4'-P energy: -39.506 tors. eta vs tors. theta energy: -81.218 Dist. restrs. and SS energy: 15.830 (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: 5 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -1114.708348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.708348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.835129 (E_RNA) where: Base-Base interactions energy: -811.088 where: short stacking energy: -323.503 Base-Backbone interact. energy: -0.308 local terms energy: -319.438801 where: bonds (distance) C4'-P energy: -52.797 bonds (distance) P-C4' energy: -63.413 flat angles C4'-P-C4' energy: -67.156 flat angles P-C4'-P energy: -44.830 tors. eta vs tors. theta energy: -91.242 Dist. restrs. and SS energy: 16.127 (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: 2 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -1093.733192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.733192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.521020 (E_RNA) where: Base-Base interactions energy: -801.013 where: short stacking energy: -321.348 Base-Backbone interact. energy: 7.508 local terms energy: -319.016836 where: bonds (distance) C4'-P energy: -60.005 bonds (distance) P-C4' energy: -56.649 flat angles C4'-P-C4' energy: -63.416 flat angles P-C4'-P energy: -46.901 tors. eta vs tors. theta energy: -92.046 Dist. restrs. and SS energy: 18.788 (S_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: 426 Temperature: 1.000000 Total energy: -1075.754856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.754856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.933807 (E_RNA) where: Base-Base interactions energy: -795.494 where: short stacking energy: -313.269 Base-Backbone interact. energy: 1.028 local terms energy: -298.467435 where: bonds (distance) C4'-P energy: -51.900 bonds (distance) P-C4' energy: -54.539 flat angles C4'-P-C4' energy: -61.903 flat angles P-C4'-P energy: -45.904 tors. eta vs tors. theta energy: -84.221 Dist. restrs. and SS energy: 17.179 (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: 9 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -1069.884675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.884675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.111072 (E_RNA) where: Base-Base interactions energy: -784.292 where: short stacking energy: -314.121 Base-Backbone interact. energy: 0.712 local terms energy: -303.531503 where: bonds (distance) C4'-P energy: -55.155 bonds (distance) P-C4' energy: -47.937 flat angles C4'-P-C4' energy: -68.045 flat angles P-C4'-P energy: -42.377 tors. eta vs tors. theta energy: -90.016 Dist. restrs. and SS energy: 17.226 (S_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: 426 Temperature: 1.100000 Total energy: -1010.575798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.575798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.774633 (E_RNA) where: Base-Base interactions energy: -733.188 where: short stacking energy: -289.165 Base-Backbone interact. energy: 2.642 local terms energy: -297.229055 where: bonds (distance) C4'-P energy: -53.718 bonds (distance) P-C4' energy: -53.243 flat angles C4'-P-C4' energy: -64.810 flat angles P-C4'-P energy: -45.069 tors. eta vs tors. theta energy: -80.390 Dist. restrs. and SS energy: 17.199 (S_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: 426 Temperature: 1.150000 Total energy: -1014.045621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.045621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.648732 (E_RNA) where: Base-Base interactions energy: -755.473 where: short stacking energy: -300.102 Base-Backbone interact. energy: 1.240 local terms energy: -278.415901 where: bonds (distance) C4'-P energy: -49.794 bonds (distance) P-C4' energy: -44.873 flat angles C4'-P-C4' energy: -54.056 flat angles P-C4'-P energy: -44.561 tors. eta vs tors. theta energy: -85.132 Dist. restrs. and SS energy: 18.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -995.247747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.247747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.390895 (E_RNA) where: Base-Base interactions energy: -740.368 where: short stacking energy: -300.833 Base-Backbone interact. energy: 1.998 local terms energy: -277.020311 where: bonds (distance) C4'-P energy: -50.512 bonds (distance) P-C4' energy: -41.570 flat angles C4'-P-C4' energy: -56.763 flat angles P-C4'-P energy: -39.001 tors. eta vs tors. theta energy: -89.175 Dist. restrs. and SS energy: 20.143 (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: 1 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -919.599134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.599134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.392925 (E_RNA) where: Base-Base interactions energy: -680.979 where: short stacking energy: -272.307 Base-Backbone interact. energy: 0.128 local terms energy: -250.541682 where: bonds (distance) C4'-P energy: -45.367 bonds (distance) P-C4' energy: -37.129 flat angles C4'-P-C4' energy: -52.760 flat angles P-C4'-P energy: -39.864 tors. eta vs tors. theta energy: -75.422 Dist. restrs. and SS energy: 11.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -918.385774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.385774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.441699 (E_RNA) where: Base-Base interactions energy: -692.565 where: short stacking energy: -270.254 Base-Backbone interact. energy: 0.297 local terms energy: -244.174133 where: bonds (distance) C4'-P energy: -27.504 bonds (distance) P-C4' energy: -37.643 flat angles C4'-P-C4' energy: -62.956 flat angles P-C4'-P energy: -39.622 tors. eta vs tors. theta energy: -76.449 Dist. restrs. and SS energy: 18.056 (S_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: 426 Temperature: 1.350000 Total energy: -907.078946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.078946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.130834 (E_RNA) where: Base-Base interactions energy: -666.091 where: short stacking energy: -269.785 Base-Backbone interact. energy: -1.319 local terms energy: -255.720981 where: bonds (distance) C4'-P energy: -46.424 bonds (distance) P-C4' energy: -49.348 flat angles C4'-P-C4' energy: -54.647 flat angles P-C4'-P energy: -29.344 tors. eta vs tors. theta energy: -75.957 Dist. restrs. and SS energy: 16.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -1103.670830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.670830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.935922 (E_RNA) where: Base-Base interactions energy: -804.502 where: short stacking energy: -317.369 Base-Backbone interact. energy: -1.498 local terms energy: -312.936014 where: bonds (distance) C4'-P energy: -53.042 bonds (distance) P-C4' energy: -57.975 flat angles C4'-P-C4' energy: -61.122 flat angles P-C4'-P energy: -47.401 tors. eta vs tors. theta energy: -93.396 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: 2, replica: 2 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -1088.957424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.957424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.763608 (E_RNA) where: Base-Base interactions energy: -813.762 where: short stacking energy: -322.588 Base-Backbone interact. energy: 5.261 local terms energy: -302.263096 where: bonds (distance) C4'-P energy: -47.548 bonds (distance) P-C4' energy: -55.313 flat angles C4'-P-C4' energy: -62.044 flat angles P-C4'-P energy: -47.365 tors. eta vs tors. theta energy: -89.993 Dist. restrs. and SS energy: 21.806 (S_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: 427 Temperature: 1.000000 Total energy: -1085.512572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.512572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.999209 (E_RNA) where: Base-Base interactions energy: -809.005 where: short stacking energy: -316.228 Base-Backbone interact. energy: 4.700 local terms energy: -297.693904 where: bonds (distance) C4'-P energy: -53.031 bonds (distance) P-C4' energy: -47.614 flat angles C4'-P-C4' energy: -64.398 flat angles P-C4'-P energy: -42.748 tors. eta vs tors. theta energy: -89.903 Dist. restrs. and SS energy: 16.487 (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: 9 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -1048.608902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.608902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.692203 (E_RNA) where: Base-Base interactions energy: -763.322 where: short stacking energy: -310.072 Base-Backbone interact. energy: 0.159 local terms energy: -301.528959 where: bonds (distance) C4'-P energy: -52.437 bonds (distance) P-C4' energy: -51.556 flat angles C4'-P-C4' energy: -58.585 flat angles P-C4'-P energy: -49.997 tors. eta vs tors. theta energy: -88.954 Dist. restrs. and SS energy: 16.083 (S_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: 427 Temperature: 1.100000 Total energy: -1022.529757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.529757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.275600 (E_RNA) where: Base-Base interactions energy: -743.181 where: short stacking energy: -291.512 Base-Backbone interact. energy: 1.659 local terms energy: -294.753141 where: bonds (distance) C4'-P energy: -50.617 bonds (distance) P-C4' energy: -53.375 flat angles C4'-P-C4' energy: -57.386 flat angles P-C4'-P energy: -40.426 tors. eta vs tors. theta energy: -92.949 Dist. restrs. and SS energy: 13.746 (S_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: 427 Temperature: 1.150000 Total energy: -1012.194586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.194586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.525133 (E_RNA) where: Base-Base interactions energy: -736.519 where: short stacking energy: -299.174 Base-Backbone interact. energy: -0.306 local terms energy: -287.700116 where: bonds (distance) C4'-P energy: -48.531 bonds (distance) P-C4' energy: -51.453 flat angles C4'-P-C4' energy: -63.835 flat angles P-C4'-P energy: -40.405 tors. eta vs tors. theta energy: -83.476 Dist. restrs. and SS energy: 12.331 (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: 3 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -975.730925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.730925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.363452 (E_RNA) where: Base-Base interactions energy: -729.183 where: short stacking energy: -277.176 Base-Backbone interact. energy: 4.635 local terms energy: -271.815384 where: bonds (distance) C4'-P energy: -51.358 bonds (distance) P-C4' energy: -42.941 flat angles C4'-P-C4' energy: -54.999 flat angles P-C4'-P energy: -42.009 tors. eta vs tors. theta energy: -80.508 Dist. restrs. and SS energy: 20.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -955.613140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.613140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.307287 (E_RNA) where: Base-Base interactions energy: -713.238 where: short stacking energy: -285.256 Base-Backbone interact. energy: 4.393 local terms energy: -264.463022 where: bonds (distance) C4'-P energy: -39.610 bonds (distance) P-C4' energy: -44.047 flat angles C4'-P-C4' energy: -55.233 flat angles P-C4'-P energy: -39.422 tors. eta vs tors. theta energy: -86.150 Dist. restrs. and SS energy: 17.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -894.308095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.308095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.181024 (E_RNA) where: Base-Base interactions energy: -654.355 where: short stacking energy: -246.394 Base-Backbone interact. energy: -1.820 local terms energy: -253.006350 where: bonds (distance) C4'-P energy: -48.393 bonds (distance) P-C4' energy: -48.240 flat angles C4'-P-C4' energy: -62.467 flat angles P-C4'-P energy: -36.926 tors. eta vs tors. theta energy: -56.981 Dist. restrs. and SS energy: 14.873 (S_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: 427 Temperature: 1.350000 Total energy: -912.330559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.330559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.757626 (E_RNA) where: Base-Base interactions energy: -681.754 where: short stacking energy: -265.526 Base-Backbone interact. energy: -1.408 local terms energy: -246.595627 where: bonds (distance) C4'-P energy: -42.176 bonds (distance) P-C4' energy: -45.486 flat angles C4'-P-C4' energy: -54.864 flat angles P-C4'-P energy: -25.410 tors. eta vs tors. theta energy: -78.660 Dist. restrs. and SS energy: 17.427 (S_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: 428 Temperature: 0.900000 Total energy: -1122.960900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.960900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.643599 (E_RNA) where: Base-Base interactions energy: -812.606 where: short stacking energy: -327.280 Base-Backbone interact. energy: -1.451 local terms energy: -324.585974 where: bonds (distance) C4'-P energy: -58.072 bonds (distance) P-C4' energy: -57.968 flat angles C4'-P-C4' energy: -69.291 flat angles P-C4'-P energy: -43.762 tors. eta vs tors. theta energy: -95.493 Dist. restrs. and SS energy: 15.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -1084.793529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.793529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.701379 (E_RNA) where: Base-Base interactions energy: -783.371 where: short stacking energy: -318.748 Base-Backbone interact. energy: 5.658 local terms energy: -327.988358 where: bonds (distance) C4'-P energy: -59.963 bonds (distance) P-C4' energy: -62.978 flat angles C4'-P-C4' energy: -68.124 flat angles P-C4'-P energy: -41.219 tors. eta vs tors. theta energy: -95.706 Dist. restrs. and SS energy: 20.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -1075.175633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.175633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.067141 (E_RNA) where: Base-Base interactions energy: -784.420 where: short stacking energy: -308.843 Base-Backbone interact. energy: 3.408 local terms energy: -309.055026 where: bonds (distance) C4'-P energy: -57.690 bonds (distance) P-C4' energy: -51.125 flat angles C4'-P-C4' energy: -61.073 flat angles P-C4'-P energy: -47.591 tors. eta vs tors. theta energy: -91.576 Dist. restrs. and SS energy: 14.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -1065.827414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.827414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.038703 (E_RNA) where: Base-Base interactions energy: -782.048 where: short stacking energy: -314.182 Base-Backbone interact. energy: 0.728 local terms energy: -303.719134 where: bonds (distance) C4'-P energy: -51.703 bonds (distance) P-C4' energy: -56.671 flat angles C4'-P-C4' energy: -64.371 flat angles P-C4'-P energy: -45.078 tors. eta vs tors. theta energy: -85.897 Dist. restrs. and SS energy: 19.211 (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: 6 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -1025.901765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.901765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.962998 (E_RNA) where: Base-Base interactions energy: -756.475 where: short stacking energy: -305.783 Base-Backbone interact. energy: 2.766 local terms energy: -287.253454 where: bonds (distance) C4'-P energy: -45.387 bonds (distance) P-C4' energy: -56.400 flat angles C4'-P-C4' energy: -55.743 flat angles P-C4'-P energy: -41.047 tors. eta vs tors. theta energy: -88.676 Dist. restrs. and SS energy: 15.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -1012.565331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.565331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.440708 (E_RNA) where: Base-Base interactions energy: -745.397 where: short stacking energy: -295.816 Base-Backbone interact. energy: -0.527 local terms energy: -281.517020 where: bonds (distance) C4'-P energy: -46.671 bonds (distance) P-C4' energy: -44.756 flat angles C4'-P-C4' energy: -60.439 flat angles P-C4'-P energy: -43.667 tors. eta vs tors. theta energy: -85.984 Dist. restrs. and SS energy: 14.875 (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: 3 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -1006.418397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.418397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.000707 (E_RNA) where: Base-Base interactions energy: -768.524 where: short stacking energy: -299.948 Base-Backbone interact. energy: 6.517 local terms energy: -264.993487 where: bonds (distance) C4'-P energy: -36.547 bonds (distance) P-C4' energy: -49.975 flat angles C4'-P-C4' energy: -61.393 flat angles P-C4'-P energy: -29.449 tors. eta vs tors. theta energy: -87.630 Dist. restrs. and SS energy: 20.582 (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: 4 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -978.064473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.064473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.572818 (E_RNA) where: Base-Base interactions energy: -742.096 where: short stacking energy: -286.374 Base-Backbone interact. energy: 5.820 local terms energy: -261.296354 where: bonds (distance) C4'-P energy: -44.540 bonds (distance) P-C4' energy: -44.011 flat angles C4'-P-C4' energy: -51.774 flat angles P-C4'-P energy: -33.177 tors. eta vs tors. theta energy: -87.795 Dist. restrs. and SS energy: 19.508 (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: 10 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -954.691288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.691288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.008526 (E_RNA) where: Base-Base interactions energy: -715.068 where: short stacking energy: -280.848 Base-Backbone interact. energy: -0.214 local terms energy: -259.726087 where: bonds (distance) C4'-P energy: -42.314 bonds (distance) P-C4' energy: -50.342 flat angles C4'-P-C4' energy: -56.582 flat angles P-C4'-P energy: -31.054 tors. eta vs tors. theta energy: -79.435 Dist. restrs. and SS energy: 20.317 (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: 1 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -855.206378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.206378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.667894 (E_RNA) where: Base-Base interactions energy: -641.858 where: short stacking energy: -246.848 Base-Backbone interact. energy: -1.541 local terms energy: -226.268407 where: bonds (distance) C4'-P energy: -48.724 bonds (distance) P-C4' energy: -37.641 flat angles C4'-P-C4' energy: -47.461 flat angles P-C4'-P energy: -34.853 tors. eta vs tors. theta energy: -57.589 Dist. restrs. and SS energy: 14.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -1108.745047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.745047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.517316 (E_RNA) where: Base-Base interactions energy: -808.643 where: short stacking energy: -322.892 Base-Backbone interact. energy: 6.818 local terms energy: -321.692571 where: bonds (distance) C4'-P energy: -57.533 bonds (distance) P-C4' energy: -60.873 flat angles C4'-P-C4' energy: -63.853 flat angles P-C4'-P energy: -43.319 tors. eta vs tors. theta energy: -96.115 Dist. restrs. and SS energy: 14.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -1101.143298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.143298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.207590 (E_RNA) where: Base-Base interactions energy: -793.334 where: short stacking energy: -318.296 Base-Backbone interact. energy: -0.001 local terms energy: -327.872797 where: bonds (distance) C4'-P energy: -54.517 bonds (distance) P-C4' energy: -61.960 flat angles C4'-P-C4' energy: -66.314 flat angles P-C4'-P energy: -50.287 tors. eta vs tors. theta energy: -94.795 Dist. restrs. and SS energy: 20.064 (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: 2 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -1070.553057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.553057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.149623 (E_RNA) where: Base-Base interactions energy: -782.428 where: short stacking energy: -304.420 Base-Backbone interact. energy: 8.308 local terms energy: -317.029961 where: bonds (distance) C4'-P energy: -59.440 bonds (distance) P-C4' energy: -66.191 flat angles C4'-P-C4' energy: -61.263 flat angles P-C4'-P energy: -39.378 tors. eta vs tors. theta energy: -90.759 Dist. restrs. and SS energy: 20.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -1082.509572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.509572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.818627 (E_RNA) where: Base-Base interactions energy: -813.578 where: short stacking energy: -311.892 Base-Backbone interact. energy: 6.028 local terms energy: -291.268114 where: bonds (distance) C4'-P energy: -49.304 bonds (distance) P-C4' energy: -59.571 flat angles C4'-P-C4' energy: -58.107 flat angles P-C4'-P energy: -40.529 tors. eta vs tors. theta energy: -83.757 Dist. restrs. and SS energy: 16.309 (S_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: 429 Temperature: 1.100000 Total energy: -1017.855892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.855892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.234300 (E_RNA) where: Base-Base interactions energy: -751.159 where: short stacking energy: -293.399 Base-Backbone interact. energy: 0.528 local terms energy: -284.603753 where: bonds (distance) C4'-P energy: -59.077 bonds (distance) P-C4' energy: -47.424 flat angles C4'-P-C4' energy: -53.575 flat angles P-C4'-P energy: -36.093 tors. eta vs tors. theta energy: -88.435 Dist. restrs. and SS energy: 17.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -1030.477555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.477555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.828294 (E_RNA) where: Base-Base interactions energy: -761.459 where: short stacking energy: -301.203 Base-Backbone interact. energy: 1.329 local terms energy: -288.698686 where: bonds (distance) C4'-P energy: -47.668 bonds (distance) P-C4' energy: -55.166 flat angles C4'-P-C4' energy: -61.379 flat angles P-C4'-P energy: -33.058 tors. eta vs tors. theta energy: -91.428 Dist. restrs. and SS energy: 18.351 (S_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: 429 Temperature: 1.200000 Total energy: -1017.875217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.875217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.032065 (E_RNA) where: Base-Base interactions energy: -766.816 where: short stacking energy: -306.635 Base-Backbone interact. energy: -0.463 local terms energy: -265.753783 where: bonds (distance) C4'-P energy: -42.569 bonds (distance) P-C4' energy: -44.717 flat angles C4'-P-C4' energy: -58.641 flat angles P-C4'-P energy: -29.133 tors. eta vs tors. theta energy: -90.694 Dist. restrs. and SS energy: 15.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -963.275310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.275310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.744467 (E_RNA) where: Base-Base interactions energy: -714.097 where: short stacking energy: -291.030 Base-Backbone interact. energy: 5.154 local terms energy: -270.801121 where: bonds (distance) C4'-P energy: -47.268 bonds (distance) P-C4' energy: -41.679 flat angles C4'-P-C4' energy: -56.038 flat angles P-C4'-P energy: -45.358 tors. eta vs tors. theta energy: -80.457 Dist. restrs. and SS energy: 16.469 (S_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: 429 Temperature: 1.300000 Total energy: -928.592276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.592276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.919798 (E_RNA) where: Base-Base interactions energy: -723.309 where: short stacking energy: -276.607 Base-Backbone interact. energy: 5.464 local terms energy: -231.074699 where: bonds (distance) C4'-P energy: -42.571 bonds (distance) P-C4' energy: -35.485 flat angles C4'-P-C4' energy: -50.352 flat angles P-C4'-P energy: -24.978 tors. eta vs tors. theta energy: -77.689 Dist. restrs. and SS energy: 20.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -856.919508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.919508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.796875 (E_RNA) where: Base-Base interactions energy: -653.457 where: short stacking energy: -232.426 Base-Backbone interact. energy: 1.396 local terms energy: -221.736273 where: bonds (distance) C4'-P energy: -36.500 bonds (distance) P-C4' energy: -45.315 flat angles C4'-P-C4' energy: -57.091 flat angles P-C4'-P energy: -24.000 tors. eta vs tors. theta energy: -58.830 Dist. restrs. and SS energy: 16.877 (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: 5 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -1120.893550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.893550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.277540 (E_RNA) where: Base-Base interactions energy: -826.093 where: short stacking energy: -329.695 Base-Backbone interact. energy: 4.618 local terms energy: -315.802558 where: bonds (distance) C4'-P energy: -53.311 bonds (distance) P-C4' energy: -56.608 flat angles C4'-P-C4' energy: -69.310 flat angles P-C4'-P energy: -40.053 tors. eta vs tors. theta energy: -96.521 Dist. restrs. and SS energy: 16.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -1110.647399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.647399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.509168 (E_RNA) where: Base-Base interactions energy: -809.837 where: short stacking energy: -332.061 Base-Backbone interact. energy: -0.667 local terms energy: -317.005479 where: bonds (distance) C4'-P energy: -62.044 bonds (distance) P-C4' energy: -54.029 flat angles C4'-P-C4' energy: -64.777 flat angles P-C4'-P energy: -46.301 tors. eta vs tors. theta energy: -89.855 Dist. restrs. and SS energy: 16.862 (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: 2 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -1078.753750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.753750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.482958 (E_RNA) where: Base-Base interactions energy: -786.512 where: short stacking energy: -299.692 Base-Backbone interact. energy: 6.293 local terms energy: -321.263735 where: bonds (distance) C4'-P energy: -55.609 bonds (distance) P-C4' energy: -63.870 flat angles C4'-P-C4' energy: -62.539 flat angles P-C4'-P energy: -46.624 tors. eta vs tors. theta energy: -92.622 Dist. restrs. and SS energy: 22.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -1057.555632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.555632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.449412 (E_RNA) where: Base-Base interactions energy: -790.072 where: short stacking energy: -306.301 Base-Backbone interact. energy: 7.227 local terms energy: -292.604658 where: bonds (distance) C4'-P energy: -44.901 bonds (distance) P-C4' energy: -56.894 flat angles C4'-P-C4' energy: -63.693 flat angles P-C4'-P energy: -42.863 tors. eta vs tors. theta energy: -84.253 Dist. restrs. and SS energy: 17.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -1044.238146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.238146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.740382 (E_RNA) where: Base-Base interactions energy: -746.890 where: short stacking energy: -307.411 Base-Backbone interact. energy: -0.005 local terms energy: -315.845643 where: bonds (distance) C4'-P energy: -56.013 bonds (distance) P-C4' energy: -55.598 flat angles C4'-P-C4' energy: -68.332 flat angles P-C4'-P energy: -46.183 tors. eta vs tors. theta energy: -89.720 Dist. restrs. and SS energy: 18.502 (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: 3 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -1024.964340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.964340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.593965 (E_RNA) where: Base-Base interactions energy: -752.312 where: short stacking energy: -294.981 Base-Backbone interact. energy: -0.067 local terms energy: -292.214787 where: bonds (distance) C4'-P energy: -47.181 bonds (distance) P-C4' energy: -56.182 flat angles C4'-P-C4' energy: -59.477 flat angles P-C4'-P energy: -38.425 tors. eta vs tors. theta energy: -90.951 Dist. restrs. and SS energy: 19.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -974.557921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.557921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.893082 (E_RNA) where: Base-Base interactions energy: -712.093 where: short stacking energy: -279.264 Base-Backbone interact. energy: -0.072 local terms energy: -278.728615 where: bonds (distance) C4'-P energy: -40.448 bonds (distance) P-C4' energy: -63.251 flat angles C4'-P-C4' energy: -54.199 flat angles P-C4'-P energy: -37.532 tors. eta vs tors. theta energy: -83.298 Dist. restrs. and SS energy: 16.335 (S_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: 430 Temperature: 1.250000 Total energy: -978.922377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.922377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.676534 (E_RNA) where: Base-Base interactions energy: -725.267 where: short stacking energy: -300.735 Base-Backbone interact. energy: -0.150 local terms energy: -267.260103 where: bonds (distance) C4'-P energy: -43.507 bonds (distance) P-C4' energy: -41.015 flat angles C4'-P-C4' energy: -63.871 flat angles P-C4'-P energy: -27.750 tors. eta vs tors. theta energy: -91.118 Dist. restrs. and SS energy: 13.754 (S_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: 430 Temperature: 1.300000 Total energy: -931.096914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.096914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.344099 (E_RNA) where: Base-Base interactions energy: -699.313 where: short stacking energy: -273.382 Base-Backbone interact. energy: 6.199 local terms energy: -261.230201 where: bonds (distance) C4'-P energy: -46.081 bonds (distance) P-C4' energy: -42.955 flat angles C4'-P-C4' energy: -53.816 flat angles P-C4'-P energy: -37.539 tors. eta vs tors. theta energy: -80.839 Dist. restrs. and SS energy: 23.247 (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: 1 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -864.011152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.011152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.541675 (E_RNA) where: Base-Base interactions energy: -663.961 where: short stacking energy: -256.983 Base-Backbone interact. energy: 4.022 local terms energy: -217.602861 where: bonds (distance) C4'-P energy: -47.422 bonds (distance) P-C4' energy: -38.936 flat angles C4'-P-C4' energy: -44.331 flat angles P-C4'-P energy: -23.613 tors. eta vs tors. theta energy: -63.301 Dist. restrs. and SS energy: 13.531 (S_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: 431 Temperature: 0.900000 Total energy: -1116.358928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.358928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.991120 (E_RNA) where: Base-Base interactions energy: -805.264 where: short stacking energy: -318.380 Base-Backbone interact. energy: 5.360 local terms energy: -333.087320 where: bonds (distance) C4'-P energy: -53.285 bonds (distance) P-C4' energy: -56.315 flat angles C4'-P-C4' energy: -73.185 flat angles P-C4'-P energy: -54.270 tors. eta vs tors. theta energy: -96.032 Dist. restrs. and SS energy: 16.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -1089.769534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.769534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.620745 (E_RNA) where: Base-Base interactions energy: -813.344 where: short stacking energy: -327.863 Base-Backbone interact. energy: 4.822 local terms energy: -302.098594 where: bonds (distance) C4'-P energy: -52.612 bonds (distance) P-C4' energy: -58.160 flat angles C4'-P-C4' energy: -57.314 flat angles P-C4'-P energy: -41.743 tors. eta vs tors. theta energy: -92.270 Dist. restrs. and SS energy: 20.851 (S_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: 431 Temperature: 1.000000 Total energy: -1091.237258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.237258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.823087 (E_RNA) where: Base-Base interactions energy: -794.759 where: short stacking energy: -310.341 Base-Backbone interact. energy: -0.052 local terms energy: -314.012476 where: bonds (distance) C4'-P energy: -58.875 bonds (distance) P-C4' energy: -61.142 flat angles C4'-P-C4' energy: -62.568 flat angles P-C4'-P energy: -36.365 tors. eta vs tors. theta energy: -95.061 Dist. restrs. and SS energy: 17.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -1058.772878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.772878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.254871 (E_RNA) where: Base-Base interactions energy: -774.219 where: short stacking energy: -307.654 Base-Backbone interact. energy: -0.012 local terms energy: -301.024608 where: bonds (distance) C4'-P energy: -49.464 bonds (distance) P-C4' energy: -57.912 flat angles C4'-P-C4' energy: -63.454 flat angles P-C4'-P energy: -41.536 tors. eta vs tors. theta energy: -88.659 Dist. restrs. and SS energy: 16.482 (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: 8 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -1039.894743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.894743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.617305 (E_RNA) where: Base-Base interactions energy: -776.569 where: short stacking energy: -309.586 Base-Backbone interact. energy: 10.199 local terms energy: -289.247803 where: bonds (distance) C4'-P energy: -46.533 bonds (distance) P-C4' energy: -46.943 flat angles C4'-P-C4' energy: -62.252 flat angles P-C4'-P energy: -44.473 tors. eta vs tors. theta energy: -89.048 Dist. restrs. and SS energy: 15.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -1012.132368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.132368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.776886 (E_RNA) where: Base-Base interactions energy: -737.307 where: short stacking energy: -300.269 Base-Backbone interact. energy: 0.861 local terms energy: -295.331042 where: bonds (distance) C4'-P energy: -44.935 bonds (distance) P-C4' energy: -57.612 flat angles C4'-P-C4' energy: -60.565 flat angles P-C4'-P energy: -43.883 tors. eta vs tors. theta energy: -88.336 Dist. restrs. and SS energy: 19.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -944.926602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.926602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.878757 (E_RNA) where: Base-Base interactions energy: -680.938 where: short stacking energy: -262.140 Base-Backbone interact. energy: -1.602 local terms energy: -278.338711 where: bonds (distance) C4'-P energy: -48.138 bonds (distance) P-C4' energy: -53.527 flat angles C4'-P-C4' energy: -62.387 flat angles P-C4'-P energy: -38.671 tors. eta vs tors. theta energy: -75.616 Dist. restrs. and SS energy: 15.952 (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: 7 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -979.832132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.832132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.623225 (E_RNA) where: Base-Base interactions energy: -724.901 where: short stacking energy: -282.827 Base-Backbone interact. energy: 3.215 local terms energy: -273.936688 where: bonds (distance) C4'-P energy: -50.808 bonds (distance) P-C4' energy: -49.861 flat angles C4'-P-C4' energy: -59.229 flat angles P-C4'-P energy: -30.142 tors. eta vs tors. theta energy: -83.896 Dist. restrs. and SS energy: 15.791 (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: 10 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -930.954997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.954997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.596916 (E_RNA) where: Base-Base interactions energy: -707.750 where: short stacking energy: -281.710 Base-Backbone interact. energy: 0.839 local terms energy: -243.685957 where: bonds (distance) C4'-P energy: -42.227 bonds (distance) P-C4' energy: -34.517 flat angles C4'-P-C4' energy: -50.699 flat angles P-C4'-P energy: -40.746 tors. eta vs tors. theta energy: -75.497 Dist. restrs. and SS energy: 19.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -885.856548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.856548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.875945 (E_RNA) where: Base-Base interactions energy: -660.560 where: short stacking energy: -252.787 Base-Backbone interact. energy: -0.747 local terms energy: -241.568935 where: bonds (distance) C4'-P energy: -42.179 bonds (distance) P-C4' energy: -49.644 flat angles C4'-P-C4' energy: -48.985 flat angles P-C4'-P energy: -33.839 tors. eta vs tors. theta energy: -66.923 Dist. restrs. and SS energy: 17.019 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -1114.930401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.930401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.122969 (E_RNA) where: Base-Base interactions energy: -814.751 where: short stacking energy: -325.149 Base-Backbone interact. energy: 5.136 local terms energy: -323.507717 where: bonds (distance) C4'-P energy: -54.634 bonds (distance) P-C4' energy: -63.427 flat angles C4'-P-C4' energy: -62.414 flat angles P-C4'-P energy: -48.714 tors. eta vs tors. theta energy: -94.318 Dist. restrs. and SS energy: 18.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -1108.012015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.012015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.165211 (E_RNA) where: Base-Base interactions energy: -811.574 where: short stacking energy: -330.134 Base-Backbone interact. energy: 0.077 local terms energy: -315.668394 where: bonds (distance) C4'-P energy: -57.291 bonds (distance) P-C4' energy: -57.951 flat angles C4'-P-C4' energy: -68.189 flat angles P-C4'-P energy: -39.147 tors. eta vs tors. theta energy: -93.090 Dist. restrs. and SS energy: 19.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -1091.198021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.198021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.547510 (E_RNA) where: Base-Base interactions energy: -790.233 where: short stacking energy: -317.850 Base-Backbone interact. energy: 1.911 local terms energy: -319.226044 where: bonds (distance) C4'-P energy: -56.022 bonds (distance) P-C4' energy: -57.196 flat angles C4'-P-C4' energy: -70.566 flat angles P-C4'-P energy: -40.131 tors. eta vs tors. theta energy: -95.311 Dist. restrs. and SS energy: 16.349 (S_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: 432 Temperature: 1.050000 Total energy: -1059.392625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.392625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.563671 (E_RNA) where: Base-Base interactions energy: -777.244 where: short stacking energy: -321.807 Base-Backbone interact. energy: -1.026 local terms energy: -298.293518 where: bonds (distance) C4'-P energy: -60.383 bonds (distance) P-C4' energy: -45.313 flat angles C4'-P-C4' energy: -68.885 flat angles P-C4'-P energy: -36.853 tors. eta vs tors. theta energy: -86.860 Dist. restrs. and SS energy: 17.171 (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: 3 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -1046.452675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.452675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.089486 (E_RNA) where: Base-Base interactions energy: -766.526 where: short stacking energy: -302.797 Base-Backbone interact. energy: 1.073 local terms energy: -303.636261 where: bonds (distance) C4'-P energy: -51.695 bonds (distance) P-C4' energy: -58.806 flat angles C4'-P-C4' energy: -66.487 flat angles P-C4'-P energy: -41.858 tors. eta vs tors. theta energy: -84.790 Dist. restrs. and SS energy: 22.637 (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: 8 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -1010.043965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.043965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.466066 (E_RNA) where: Base-Base interactions energy: -747.563 where: short stacking energy: -295.142 Base-Backbone interact. energy: 5.157 local terms energy: -283.059682 where: bonds (distance) C4'-P energy: -48.060 bonds (distance) P-C4' energy: -50.912 flat angles C4'-P-C4' energy: -56.362 flat angles P-C4'-P energy: -44.103 tors. eta vs tors. theta energy: -83.623 Dist. restrs. and SS energy: 15.422 (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: 7 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -1006.521269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.521269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.819257 (E_RNA) where: Base-Base interactions energy: -729.730 where: short stacking energy: -291.977 Base-Backbone interact. energy: -1.767 local terms energy: -291.322130 where: bonds (distance) C4'-P energy: -44.336 bonds (distance) P-C4' energy: -47.386 flat angles C4'-P-C4' energy: -63.137 flat angles P-C4'-P energy: -46.770 tors. eta vs tors. theta energy: -89.694 Dist. restrs. and SS energy: 16.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -967.202463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.202463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.134227 (E_RNA) where: Base-Base interactions energy: -720.115 where: short stacking energy: -284.087 Base-Backbone interact. energy: -0.963 local terms energy: -265.056983 where: bonds (distance) C4'-P energy: -36.428 bonds (distance) P-C4' energy: -48.278 flat angles C4'-P-C4' energy: -62.353 flat angles P-C4'-P energy: -34.272 tors. eta vs tors. theta energy: -83.726 Dist. restrs. and SS energy: 18.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -913.508906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.508906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.884570 (E_RNA) where: Base-Base interactions energy: -674.437 where: short stacking energy: -272.692 Base-Backbone interact. energy: 1.686 local terms energy: -258.133325 where: bonds (distance) C4'-P energy: -44.726 bonds (distance) P-C4' energy: -49.056 flat angles C4'-P-C4' energy: -53.720 flat angles P-C4'-P energy: -35.661 tors. eta vs tors. theta energy: -74.970 Dist. restrs. and SS energy: 17.376 (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: 432 Temperature: 1.350000 Total energy: -879.106630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.106630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.150107 (E_RNA) where: Base-Base interactions energy: -629.397 where: short stacking energy: -248.210 Base-Backbone interact. energy: -2.309 local terms energy: -263.443855 where: bonds (distance) C4'-P energy: -50.053 bonds (distance) P-C4' energy: -50.451 flat angles C4'-P-C4' energy: -48.411 flat angles P-C4'-P energy: -40.495 tors. eta vs tors. theta energy: -74.033 Dist. restrs. and SS energy: 16.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -1102.070761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.070761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.495193 (E_RNA) where: Base-Base interactions energy: -797.968 where: short stacking energy: -317.699 Base-Backbone interact. energy: 5.668 local terms energy: -328.195534 where: bonds (distance) C4'-P energy: -59.515 bonds (distance) P-C4' energy: -62.843 flat angles C4'-P-C4' energy: -66.974 flat angles P-C4'-P energy: -49.609 tors. eta vs tors. theta energy: -89.255 Dist. restrs. and SS energy: 18.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -1103.094156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.094156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.771092 (E_RNA) where: Base-Base interactions energy: -808.808 where: short stacking energy: -325.391 Base-Backbone interact. energy: -0.496 local terms energy: -312.467566 where: bonds (distance) C4'-P energy: -46.955 bonds (distance) P-C4' energy: -54.356 flat angles C4'-P-C4' energy: -69.514 flat angles P-C4'-P energy: -46.145 tors. eta vs tors. theta energy: -95.498 Dist. restrs. and SS energy: 18.677 (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: 9 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -1087.822981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.822981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.253472 (E_RNA) where: Base-Base interactions energy: -789.412 where: short stacking energy: -312.725 Base-Backbone interact. energy: -1.008 local terms energy: -313.833002 where: bonds (distance) C4'-P energy: -61.715 bonds (distance) P-C4' energy: -54.091 flat angles C4'-P-C4' energy: -64.176 flat angles P-C4'-P energy: -43.618 tors. eta vs tors. theta energy: -90.234 Dist. restrs. and SS energy: 16.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -1074.314695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.314695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.015114 (E_RNA) where: Base-Base interactions energy: -784.304 where: short stacking energy: -303.776 Base-Backbone interact. energy: 5.388 local terms energy: -314.099290 where: bonds (distance) C4'-P energy: -51.177 bonds (distance) P-C4' energy: -63.077 flat angles C4'-P-C4' energy: -58.755 flat angles P-C4'-P energy: -44.389 tors. eta vs tors. theta energy: -96.700 Dist. restrs. and SS energy: 18.700 (S_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: 433 Temperature: 1.100000 Total energy: -1021.301006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.301006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.395399 (E_RNA) where: Base-Base interactions energy: -748.475 where: short stacking energy: -304.101 Base-Backbone interact. energy: -2.076 local terms energy: -284.844175 where: bonds (distance) C4'-P energy: -47.234 bonds (distance) P-C4' energy: -53.054 flat angles C4'-P-C4' energy: -51.889 flat angles P-C4'-P energy: -44.729 tors. eta vs tors. theta energy: -87.938 Dist. restrs. and SS energy: 14.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -1017.890662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.890662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.620142 (E_RNA) where: Base-Base interactions energy: -743.411 where: short stacking energy: -304.092 Base-Backbone interact. energy: -1.189 local terms energy: -289.019629 where: bonds (distance) C4'-P energy: -42.588 bonds (distance) P-C4' energy: -59.148 flat angles C4'-P-C4' energy: -62.876 flat angles P-C4'-P energy: -37.390 tors. eta vs tors. theta energy: -87.018 Dist. restrs. and SS energy: 15.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -991.533839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.533839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.251129 (E_RNA) where: Base-Base interactions energy: -742.336 where: short stacking energy: -310.234 Base-Backbone interact. energy: 4.698 local terms energy: -268.612916 where: bonds (distance) C4'-P energy: -54.420 bonds (distance) P-C4' energy: -34.664 flat angles C4'-P-C4' energy: -54.225 flat angles P-C4'-P energy: -37.164 tors. eta vs tors. theta energy: -88.141 Dist. restrs. and SS energy: 14.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -947.735611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.735611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.925793 (E_RNA) where: Base-Base interactions energy: -712.272 where: short stacking energy: -266.343 Base-Backbone interact. energy: 2.920 local terms energy: -256.573969 where: bonds (distance) C4'-P energy: -36.110 bonds (distance) P-C4' energy: -51.615 flat angles C4'-P-C4' energy: -58.922 flat angles P-C4'-P energy: -33.599 tors. eta vs tors. theta energy: -76.329 Dist. restrs. and SS energy: 18.190 (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: 1 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -908.456235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.456235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.722038 (E_RNA) where: Base-Base interactions energy: -671.142 where: short stacking energy: -244.832 Base-Backbone interact. energy: -1.375 local terms energy: -249.205027 where: bonds (distance) C4'-P energy: -38.039 bonds (distance) P-C4' energy: -50.695 flat angles C4'-P-C4' energy: -59.622 flat angles P-C4'-P energy: -36.157 tors. eta vs tors. theta energy: -64.693 Dist. restrs. and SS energy: 13.266 (S_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: 433 Temperature: 1.350000 Total energy: -935.478978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.478978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.230908 (E_RNA) where: Base-Base interactions energy: -701.667 where: short stacking energy: -263.643 Base-Backbone interact. energy: 0.968 local terms energy: -255.532326 where: bonds (distance) C4'-P energy: -39.750 bonds (distance) P-C4' energy: -39.705 flat angles C4'-P-C4' energy: -56.515 flat angles P-C4'-P energy: -42.633 tors. eta vs tors. theta energy: -76.930 Dist. restrs. and SS energy: 20.752 (S_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: 434 Temperature: 0.900000 Total energy: -1118.001707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.001707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.460459 (E_RNA) where: Base-Base interactions energy: -807.818 where: short stacking energy: -320.474 Base-Backbone interact. energy: 0.575 local terms energy: -326.217289 where: bonds (distance) C4'-P energy: -56.251 bonds (distance) P-C4' energy: -65.526 flat angles C4'-P-C4' energy: -64.619 flat angles P-C4'-P energy: -44.536 tors. eta vs tors. theta energy: -95.285 Dist. restrs. and SS energy: 15.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -1106.999450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.999450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.634662 (E_RNA) where: Base-Base interactions energy: -807.124 where: short stacking energy: -325.564 Base-Backbone interact. energy: 2.223 local terms energy: -321.733160 where: bonds (distance) C4'-P energy: -51.546 bonds (distance) P-C4' energy: -59.628 flat angles C4'-P-C4' energy: -71.510 flat angles P-C4'-P energy: -43.848 tors. eta vs tors. theta energy: -95.202 Dist. restrs. and SS energy: 19.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -1081.982298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.982298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.143122 (E_RNA) where: Base-Base interactions energy: -798.986 where: short stacking energy: -319.551 Base-Backbone interact. energy: 4.830 local terms energy: -306.987197 where: bonds (distance) C4'-P energy: -53.348 bonds (distance) P-C4' energy: -60.526 flat angles C4'-P-C4' energy: -58.355 flat angles P-C4'-P energy: -45.041 tors. eta vs tors. theta energy: -89.717 Dist. restrs. and SS energy: 19.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -1053.474346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.474346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.245884 (E_RNA) where: Base-Base interactions energy: -773.995 where: short stacking energy: -306.598 Base-Backbone interact. energy: 1.317 local terms energy: -298.567852 where: bonds (distance) C4'-P energy: -55.368 bonds (distance) P-C4' energy: -57.758 flat angles C4'-P-C4' energy: -55.281 flat angles P-C4'-P energy: -38.386 tors. eta vs tors. theta energy: -91.775 Dist. restrs. and SS energy: 17.772 (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: 7 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -1037.311946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.311946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.700333 (E_RNA) where: Base-Base interactions energy: -773.776 where: short stacking energy: -315.283 Base-Backbone interact. energy: 4.740 local terms energy: -284.664813 where: bonds (distance) C4'-P energy: -41.379 bonds (distance) P-C4' energy: -52.413 flat angles C4'-P-C4' energy: -60.494 flat angles P-C4'-P energy: -47.063 tors. eta vs tors. theta energy: -83.316 Dist. restrs. and SS energy: 16.388 (S_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: 434 Temperature: 1.150000 Total energy: -1047.839659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.839659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.275350 (E_RNA) where: Base-Base interactions energy: -771.138 where: short stacking energy: -317.127 Base-Backbone interact. energy: -0.823 local terms energy: -291.313857 where: bonds (distance) C4'-P energy: -50.459 bonds (distance) P-C4' energy: -52.067 flat angles C4'-P-C4' energy: -51.082 flat angles P-C4'-P energy: -46.478 tors. eta vs tors. theta energy: -91.229 Dist. restrs. and SS energy: 15.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -983.632460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.632460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.815373 (E_RNA) where: Base-Base interactions energy: -716.933 where: short stacking energy: -268.599 Base-Backbone interact. energy: 0.177 local terms energy: -286.059860 where: bonds (distance) C4'-P energy: -46.729 bonds (distance) P-C4' energy: -56.101 flat angles C4'-P-C4' energy: -63.592 flat angles P-C4'-P energy: -42.901 tors. eta vs tors. theta energy: -76.737 Dist. restrs. and SS energy: 19.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -1012.270398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.270398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.628617 (E_RNA) where: Base-Base interactions energy: -737.773 where: short stacking energy: -277.513 Base-Backbone interact. energy: -0.050 local terms energy: -288.806077 where: bonds (distance) C4'-P energy: -50.259 bonds (distance) P-C4' energy: -55.436 flat angles C4'-P-C4' energy: -56.187 flat angles P-C4'-P energy: -42.482 tors. eta vs tors. theta energy: -84.443 Dist. restrs. and SS energy: 14.358 (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: 10 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -915.949139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.949139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.531634 (E_RNA) where: Base-Base interactions energy: -681.618 where: short stacking energy: -261.815 Base-Backbone interact. energy: -1.806 local terms energy: -249.107808 where: bonds (distance) C4'-P energy: -46.280 bonds (distance) P-C4' energy: -42.030 flat angles C4'-P-C4' energy: -56.147 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: -78.425 Dist. restrs. and SS energy: 16.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -918.075672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.075672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.289558 (E_RNA) where: Base-Base interactions energy: -700.110 where: short stacking energy: -270.545 Base-Backbone interact. energy: 3.918 local terms energy: -237.097042 where: bonds (distance) C4'-P energy: -43.204 bonds (distance) P-C4' energy: -43.185 flat angles C4'-P-C4' energy: -49.393 flat angles P-C4'-P energy: -32.353 tors. eta vs tors. theta energy: -68.963 Dist. restrs. and SS energy: 15.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -1131.485573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.485573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.596442 (E_RNA) where: Base-Base interactions energy: -833.419 where: short stacking energy: -333.406 Base-Backbone interact. energy: -0.873 local terms energy: -313.304426 where: bonds (distance) C4'-P energy: -54.428 bonds (distance) P-C4' energy: -56.589 flat angles C4'-P-C4' energy: -65.798 flat angles P-C4'-P energy: -41.199 tors. eta vs tors. theta energy: -95.291 Dist. restrs. and SS energy: 16.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -1101.270688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.270688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.540161 (E_RNA) where: Base-Base interactions energy: -799.933 where: short stacking energy: -328.322 Base-Backbone interact. energy: 0.274 local terms energy: -321.880655 where: bonds (distance) C4'-P energy: -55.621 bonds (distance) P-C4' energy: -57.001 flat angles C4'-P-C4' energy: -68.086 flat angles P-C4'-P energy: -49.324 tors. eta vs tors. theta energy: -91.849 Dist. restrs. and SS energy: 20.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -1084.160815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.160815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.575154 (E_RNA) where: Base-Base interactions energy: -791.755 where: short stacking energy: -321.015 Base-Backbone interact. energy: 3.262 local terms energy: -315.082685 where: bonds (distance) C4'-P energy: -59.466 bonds (distance) P-C4' energy: -56.959 flat angles C4'-P-C4' energy: -64.129 flat angles P-C4'-P energy: -43.381 tors. eta vs tors. theta energy: -91.148 Dist. restrs. and SS energy: 19.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -1057.480961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.480961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.346731 (E_RNA) where: Base-Base interactions energy: -792.418 where: short stacking energy: -310.070 Base-Backbone interact. energy: 1.319 local terms energy: -282.247140 where: bonds (distance) C4'-P energy: -49.985 bonds (distance) P-C4' energy: -44.674 flat angles C4'-P-C4' energy: -59.623 flat angles P-C4'-P energy: -40.910 tors. eta vs tors. theta energy: -87.056 Dist. restrs. and SS energy: 15.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -1068.413615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.413615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.315752 (E_RNA) where: Base-Base interactions energy: -780.005 where: short stacking energy: -309.664 Base-Backbone interact. energy: -1.000 local terms energy: -303.311577 where: bonds (distance) C4'-P energy: -50.661 bonds (distance) P-C4' energy: -46.518 flat angles C4'-P-C4' energy: -66.522 flat angles P-C4'-P energy: -50.281 tors. eta vs tors. theta energy: -89.330 Dist. restrs. and SS energy: 15.902 (S_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: 435 Temperature: 1.150000 Total energy: -1032.172464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.172464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.569156 (E_RNA) where: Base-Base interactions energy: -765.263 where: short stacking energy: -299.099 Base-Backbone interact. energy: -0.965 local terms energy: -281.340797 where: bonds (distance) C4'-P energy: -48.175 bonds (distance) P-C4' energy: -50.928 flat angles C4'-P-C4' energy: -59.381 flat angles P-C4'-P energy: -35.347 tors. eta vs tors. theta energy: -87.510 Dist. restrs. and SS energy: 15.397 (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: 4 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -983.972399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.972399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.714214 (E_RNA) where: Base-Base interactions energy: -723.700 where: short stacking energy: -280.973 Base-Backbone interact. energy: 1.474 local terms energy: -279.488242 where: bonds (distance) C4'-P energy: -44.572 bonds (distance) P-C4' energy: -53.653 flat angles C4'-P-C4' energy: -58.362 flat angles P-C4'-P energy: -34.517 tors. eta vs tors. theta energy: -88.384 Dist. restrs. and SS energy: 17.742 (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: 8 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -1012.998852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.998852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.395499 (E_RNA) where: Base-Base interactions energy: -739.330 where: short stacking energy: -305.281 Base-Backbone interact. energy: -0.941 local terms energy: -287.125192 where: bonds (distance) C4'-P energy: -48.982 bonds (distance) P-C4' energy: -46.368 flat angles C4'-P-C4' energy: -57.982 flat angles P-C4'-P energy: -43.399 tors. eta vs tors. theta energy: -90.395 Dist. restrs. and SS energy: 14.397 (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: 10 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -931.895927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.895927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.289941 (E_RNA) where: Base-Base interactions energy: -692.778 where: short stacking energy: -275.493 Base-Backbone interact. energy: 3.186 local terms energy: -260.697769 where: bonds (distance) C4'-P energy: -56.273 bonds (distance) P-C4' energy: -32.538 flat angles C4'-P-C4' energy: -57.753 flat angles P-C4'-P energy: -32.522 tors. eta vs tors. theta energy: -81.611 Dist. restrs. and SS energy: 18.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -897.494460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.494460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.891292 (E_RNA) where: Base-Base interactions energy: -669.924 where: short stacking energy: -254.839 Base-Backbone interact. energy: 5.258 local terms energy: -248.224773 where: bonds (distance) C4'-P energy: -46.840 bonds (distance) P-C4' energy: -41.239 flat angles C4'-P-C4' energy: -56.487 flat angles P-C4'-P energy: -34.545 tors. eta vs tors. theta energy: -69.114 Dist. restrs. and SS energy: 15.397 (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: 5 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -1139.435003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.435003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1155.871892 (E_RNA) where: Base-Base interactions energy: -831.519 where: short stacking energy: -333.032 Base-Backbone interact. energy: 2.108 local terms energy: -326.461195 where: bonds (distance) C4'-P energy: -56.987 bonds (distance) P-C4' energy: -61.435 flat angles C4'-P-C4' energy: -68.145 flat angles P-C4'-P energy: -38.816 tors. eta vs tors. theta energy: -101.079 Dist. restrs. and SS energy: 16.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -1120.696242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.696242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.833794 (E_RNA) where: Base-Base interactions energy: -811.927 where: short stacking energy: -328.342 Base-Backbone interact. energy: -0.442 local terms energy: -326.464734 where: bonds (distance) C4'-P energy: -66.961 bonds (distance) P-C4' energy: -52.600 flat angles C4'-P-C4' energy: -66.264 flat angles P-C4'-P energy: -45.320 tors. eta vs tors. theta energy: -95.319 Dist. restrs. and SS energy: 18.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -1083.988845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.988845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.409716 (E_RNA) where: Base-Base interactions energy: -783.186 where: short stacking energy: -324.678 Base-Backbone interact. energy: -1.126 local terms energy: -320.098184 where: bonds (distance) C4'-P energy: -56.907 bonds (distance) P-C4' energy: -58.011 flat angles C4'-P-C4' energy: -64.460 flat angles P-C4'-P energy: -43.157 tors. eta vs tors. theta energy: -97.564 Dist. restrs. and SS energy: 20.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -1060.407472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.407472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.687862 (E_RNA) where: Base-Base interactions energy: -775.520 where: short stacking energy: -310.588 Base-Backbone interact. energy: -0.688 local terms energy: -301.479559 where: bonds (distance) C4'-P energy: -50.751 bonds (distance) P-C4' energy: -57.435 flat angles C4'-P-C4' energy: -64.656 flat angles P-C4'-P energy: -38.047 tors. eta vs tors. theta energy: -90.590 Dist. restrs. and SS energy: 17.280 (S_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: 436 Temperature: 1.100000 Total energy: -1063.259173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.259173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.467890 (E_RNA) where: Base-Base interactions energy: -783.476 where: short stacking energy: -305.165 Base-Backbone interact. energy: -0.794 local terms energy: -294.198214 where: bonds (distance) C4'-P energy: -48.813 bonds (distance) P-C4' energy: -60.207 flat angles C4'-P-C4' energy: -59.568 flat angles P-C4'-P energy: -37.190 tors. eta vs tors. theta energy: -88.421 Dist. restrs. and SS energy: 15.209 (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: 436 Temperature: 1.150000 Total energy: -1031.615568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.615568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.253167 (E_RNA) where: Base-Base interactions energy: -765.139 where: short stacking energy: -314.067 Base-Backbone interact. energy: -0.342 local terms energy: -281.772705 where: bonds (distance) C4'-P energy: -36.747 bonds (distance) P-C4' energy: -49.706 flat angles C4'-P-C4' energy: -68.601 flat angles P-C4'-P energy: -38.528 tors. eta vs tors. theta energy: -88.191 Dist. restrs. and SS energy: 15.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -1022.275499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.275499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.744604 (E_RNA) where: Base-Base interactions energy: -750.801 where: short stacking energy: -306.490 Base-Backbone interact. energy: -0.393 local terms energy: -288.551162 where: bonds (distance) C4'-P energy: -49.820 bonds (distance) P-C4' energy: -53.125 flat angles C4'-P-C4' energy: -58.467 flat angles P-C4'-P energy: -39.950 tors. eta vs tors. theta energy: -87.189 Dist. restrs. and SS energy: 17.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -958.439274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.439274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.749183 (E_RNA) where: Base-Base interactions energy: -708.360 where: short stacking energy: -273.626 Base-Backbone interact. energy: -1.253 local terms energy: -266.135692 where: bonds (distance) C4'-P energy: -44.958 bonds (distance) P-C4' energy: -51.202 flat angles C4'-P-C4' energy: -52.279 flat angles P-C4'-P energy: -33.923 tors. eta vs tors. theta energy: -83.774 Dist. restrs. and SS energy: 17.310 (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: 1 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -908.551814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.551814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.679561 (E_RNA) where: Base-Base interactions energy: -669.426 where: short stacking energy: -263.793 Base-Backbone interact. energy: -0.485 local terms energy: -255.768651 where: bonds (distance) C4'-P energy: -54.888 bonds (distance) P-C4' energy: -56.257 flat angles C4'-P-C4' energy: -48.708 flat angles P-C4'-P energy: -27.368 tors. eta vs tors. theta energy: -68.547 Dist. restrs. and SS energy: 17.128 (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: 436 Temperature: 1.350000 Total energy: -914.515958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.515958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.577945 (E_RNA) where: Base-Base interactions energy: -691.993 where: short stacking energy: -266.840 Base-Backbone interact. energy: 0.101 local terms energy: -245.686365 where: bonds (distance) C4'-P energy: -36.619 bonds (distance) P-C4' energy: -47.545 flat angles C4'-P-C4' energy: -56.129 flat angles P-C4'-P energy: -27.875 tors. eta vs tors. theta energy: -77.519 Dist. restrs. and SS energy: 23.062 (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: 5 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -1121.046397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.046397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.917375 (E_RNA) where: Base-Base interactions energy: -820.573 where: short stacking energy: -325.395 Base-Backbone interact. energy: -0.547 local terms energy: -315.797276 where: bonds (distance) C4'-P energy: -60.806 bonds (distance) P-C4' energy: -60.715 flat angles C4'-P-C4' energy: -65.138 flat angles P-C4'-P energy: -43.434 tors. eta vs tors. theta energy: -85.704 Dist. restrs. and SS energy: 15.871 (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: 3 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -1111.973106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.973106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.198582 (E_RNA) where: Base-Base interactions energy: -817.765 where: short stacking energy: -328.069 Base-Backbone interact. energy: 3.961 local terms energy: -317.393859 where: bonds (distance) C4'-P energy: -64.634 bonds (distance) P-C4' energy: -52.999 flat angles C4'-P-C4' energy: -65.514 flat angles P-C4'-P energy: -37.157 tors. eta vs tors. theta energy: -97.089 Dist. restrs. and SS energy: 19.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -1075.343370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.343370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.528642 (E_RNA) where: Base-Base interactions energy: -793.400 where: short stacking energy: -320.369 Base-Backbone interact. energy: -0.792 local terms energy: -300.336839 where: bonds (distance) C4'-P energy: -59.274 bonds (distance) P-C4' energy: -47.615 flat angles C4'-P-C4' energy: -61.175 flat angles P-C4'-P energy: -39.154 tors. eta vs tors. theta energy: -93.120 Dist. restrs. and SS energy: 19.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -1060.819510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.819510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.608804 (E_RNA) where: Base-Base interactions energy: -783.252 where: short stacking energy: -315.489 Base-Backbone interact. energy: 4.477 local terms energy: -298.833498 where: bonds (distance) C4'-P energy: -38.816 bonds (distance) P-C4' energy: -48.312 flat angles C4'-P-C4' energy: -70.663 flat angles P-C4'-P energy: -45.445 tors. eta vs tors. theta energy: -95.598 Dist. restrs. and SS energy: 16.789 (S_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: 437 Temperature: 1.100000 Total energy: -1060.277324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.277324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.601918 (E_RNA) where: Base-Base interactions energy: -772.465 where: short stacking energy: -295.388 Base-Backbone interact. energy: -0.846 local terms energy: -303.290817 where: bonds (distance) C4'-P energy: -54.239 bonds (distance) P-C4' energy: -51.217 flat angles C4'-P-C4' energy: -62.346 flat angles P-C4'-P energy: -47.731 tors. eta vs tors. theta energy: -87.757 Dist. restrs. and SS energy: 16.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -1056.761814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.761814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.034289 (E_RNA) where: Base-Base interactions energy: -772.167 where: short stacking energy: -309.196 Base-Backbone interact. energy: -0.483 local terms energy: -299.384209 where: bonds (distance) C4'-P energy: -55.113 bonds (distance) P-C4' energy: -56.789 flat angles C4'-P-C4' energy: -56.981 flat angles P-C4'-P energy: -40.705 tors. eta vs tors. theta energy: -89.796 Dist. restrs. and SS energy: 15.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -1006.126628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.126628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.745252 (E_RNA) where: Base-Base interactions energy: -743.905 where: short stacking energy: -297.947 Base-Backbone interact. energy: 2.813 local terms energy: -281.653479 where: bonds (distance) C4'-P energy: -43.420 bonds (distance) P-C4' energy: -41.734 flat angles C4'-P-C4' energy: -64.087 flat angles P-C4'-P energy: -44.994 tors. eta vs tors. theta energy: -87.418 Dist. restrs. and SS energy: 16.619 (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: 1 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -932.337277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.337277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.986884 (E_RNA) where: Base-Base interactions energy: -688.611 where: short stacking energy: -263.789 Base-Backbone interact. energy: -1.874 local terms energy: -256.501965 where: bonds (distance) C4'-P energy: -52.008 bonds (distance) P-C4' energy: -43.599 flat angles C4'-P-C4' energy: -50.834 flat angles P-C4'-P energy: -35.678 tors. eta vs tors. theta energy: -74.383 Dist. restrs. and SS energy: 14.650 (S_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: 437 Temperature: 1.300000 Total energy: -923.489651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.489651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.199558 (E_RNA) where: Base-Base interactions energy: -686.774 where: short stacking energy: -263.023 Base-Backbone interact. energy: 1.868 local terms energy: -258.293330 where: bonds (distance) C4'-P energy: -20.268 bonds (distance) P-C4' energy: -57.887 flat angles C4'-P-C4' energy: -56.088 flat angles P-C4'-P energy: -44.967 tors. eta vs tors. theta energy: -79.083 Dist. restrs. and SS energy: 19.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -889.755187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.755187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.609307 (E_RNA) where: Base-Base interactions energy: -655.219 where: short stacking energy: -269.577 Base-Backbone interact. energy: -0.994 local terms energy: -252.396830 where: bonds (distance) C4'-P energy: -49.135 bonds (distance) P-C4' energy: -37.474 flat angles C4'-P-C4' energy: -55.871 flat angles P-C4'-P energy: -38.798 tors. eta vs tors. theta energy: -71.119 Dist. restrs. and SS energy: 18.854 (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: 5 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -1104.322953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.322953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.962333 (E_RNA) where: Base-Base interactions energy: -807.611 where: short stacking energy: -322.798 Base-Backbone interact. energy: 1.677 local terms energy: -315.028725 where: bonds (distance) C4'-P energy: -60.667 bonds (distance) P-C4' energy: -58.338 flat angles C4'-P-C4' energy: -63.325 flat angles P-C4'-P energy: -44.253 tors. eta vs tors. theta energy: -88.447 Dist. restrs. and SS energy: 16.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -1114.036805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.036805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.047123 (E_RNA) where: Base-Base interactions energy: -829.659 where: short stacking energy: -335.087 Base-Backbone interact. energy: 2.911 local terms energy: -305.299369 where: bonds (distance) C4'-P energy: -53.892 bonds (distance) P-C4' energy: -52.826 flat angles C4'-P-C4' energy: -62.316 flat angles P-C4'-P energy: -43.951 tors. eta vs tors. theta energy: -92.314 Dist. restrs. and SS energy: 18.010 (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: 438 Temperature: 1.000000 Total energy: -1089.719141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.719141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.137398 (E_RNA) where: Base-Base interactions energy: -786.278 where: short stacking energy: -309.674 Base-Backbone interact. energy: -1.136 local terms energy: -319.724012 where: bonds (distance) C4'-P energy: -57.504 bonds (distance) P-C4' energy: -61.710 flat angles C4'-P-C4' energy: -64.608 flat angles P-C4'-P energy: -40.723 tors. eta vs tors. theta energy: -95.179 Dist. restrs. and SS energy: 17.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -1047.604180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.604180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.477598 (E_RNA) where: Base-Base interactions energy: -774.678 where: short stacking energy: -300.393 Base-Backbone interact. energy: 0.657 local terms energy: -290.457255 where: bonds (distance) C4'-P energy: -46.989 bonds (distance) P-C4' energy: -53.795 flat angles C4'-P-C4' energy: -56.805 flat angles P-C4'-P energy: -47.049 tors. eta vs tors. theta energy: -85.820 Dist. restrs. and SS energy: 16.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -1048.627399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.627399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.726208 (E_RNA) where: Base-Base interactions energy: -758.998 where: short stacking energy: -309.862 Base-Backbone interact. energy: -0.550 local terms energy: -305.177958 where: bonds (distance) C4'-P energy: -45.770 bonds (distance) P-C4' energy: -62.593 flat angles C4'-P-C4' energy: -59.876 flat angles P-C4'-P energy: -52.638 tors. eta vs tors. theta energy: -84.301 Dist. restrs. and SS energy: 16.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -1003.635248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.635248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.680946 (E_RNA) where: Base-Base interactions energy: -730.812 where: short stacking energy: -299.809 Base-Backbone interact. energy: 4.109 local terms energy: -292.977702 where: bonds (distance) C4'-P energy: -47.656 bonds (distance) P-C4' energy: -56.509 flat angles C4'-P-C4' energy: -67.951 flat angles P-C4'-P energy: -33.557 tors. eta vs tors. theta energy: -87.305 Dist. restrs. and SS energy: 16.046 (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: 8 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -953.505235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.505235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.043931 (E_RNA) where: Base-Base interactions energy: -684.900 where: short stacking energy: -273.418 Base-Backbone interact. energy: 0.398 local terms energy: -286.541820 where: bonds (distance) C4'-P energy: -55.124 bonds (distance) P-C4' energy: -61.892 flat angles C4'-P-C4' energy: -65.375 flat angles P-C4'-P energy: -30.537 tors. eta vs tors. theta energy: -73.613 Dist. restrs. and SS energy: 17.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -934.727086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.727086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.908592 (E_RNA) where: Base-Base interactions energy: -699.021 where: short stacking energy: -258.537 Base-Backbone interact. energy: -0.528 local terms energy: -251.359483 where: bonds (distance) C4'-P energy: -43.495 bonds (distance) P-C4' energy: -43.959 flat angles C4'-P-C4' energy: -57.995 flat angles P-C4'-P energy: -33.377 tors. eta vs tors. theta energy: -72.533 Dist. restrs. and SS energy: 16.182 (S_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: 438 Temperature: 1.300000 Total energy: -911.520060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.520060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.200981 (E_RNA) where: Base-Base interactions energy: -685.975 where: short stacking energy: -263.341 Base-Backbone interact. energy: 5.363 local terms energy: -253.588217 where: bonds (distance) C4'-P energy: -48.616 bonds (distance) P-C4' energy: -41.790 flat angles C4'-P-C4' energy: -47.850 flat angles P-C4'-P energy: -38.188 tors. eta vs tors. theta energy: -77.144 Dist. restrs. and SS energy: 22.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -875.794059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.794059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.453153 (E_RNA) where: Base-Base interactions energy: -643.165 where: short stacking energy: -250.172 Base-Backbone interact. energy: -0.869 local terms energy: -250.419689 where: bonds (distance) C4'-P energy: -43.347 bonds (distance) P-C4' energy: -40.014 flat angles C4'-P-C4' energy: -58.491 flat angles P-C4'-P energy: -33.361 tors. eta vs tors. theta energy: -75.208 Dist. restrs. and SS energy: 18.659 (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: 5 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -1120.924896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.924896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.684985 (E_RNA) where: Base-Base interactions energy: -815.975 where: short stacking energy: -323.770 Base-Backbone interact. energy: 5.310 local terms energy: -327.019808 where: bonds (distance) C4'-P energy: -63.171 bonds (distance) P-C4' energy: -63.086 flat angles C4'-P-C4' energy: -60.515 flat angles P-C4'-P energy: -43.820 tors. eta vs tors. theta energy: -96.428 Dist. restrs. and SS energy: 16.760 (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: 3 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -1102.464160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.464160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.279389 (E_RNA) where: Base-Base interactions energy: -807.718 where: short stacking energy: -320.696 Base-Backbone interact. energy: -1.262 local terms energy: -313.299324 where: bonds (distance) C4'-P energy: -61.640 bonds (distance) P-C4' energy: -56.136 flat angles C4'-P-C4' energy: -63.800 flat angles P-C4'-P energy: -41.888 tors. eta vs tors. theta energy: -89.835 Dist. restrs. and SS energy: 19.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -1077.179442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.179442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.310229 (E_RNA) where: Base-Base interactions energy: -772.322 where: short stacking energy: -305.723 Base-Backbone interact. energy: 0.500 local terms energy: -330.487573 where: bonds (distance) C4'-P energy: -60.704 bonds (distance) P-C4' energy: -64.706 flat angles C4'-P-C4' energy: -66.480 flat angles P-C4'-P energy: -45.376 tors. eta vs tors. theta energy: -93.222 Dist. restrs. and SS energy: 25.131 (S_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: 439 Temperature: 1.050000 Total energy: -1041.458815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.458815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.709629 (E_RNA) where: Base-Base interactions energy: -770.912 where: short stacking energy: -313.235 Base-Backbone interact. energy: -0.279 local terms energy: -286.518608 where: bonds (distance) C4'-P energy: -45.372 bonds (distance) P-C4' energy: -47.965 flat angles C4'-P-C4' energy: -59.767 flat angles P-C4'-P energy: -44.993 tors. eta vs tors. theta energy: -88.422 Dist. restrs. and SS energy: 16.251 (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: 9 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -1052.969421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.969421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.969393 (E_RNA) where: Base-Base interactions energy: -783.223 where: short stacking energy: -307.472 Base-Backbone interact. energy: 5.929 local terms energy: -289.676129 where: bonds (distance) C4'-P energy: -52.427 bonds (distance) P-C4' energy: -47.246 flat angles C4'-P-C4' energy: -62.991 flat angles P-C4'-P energy: -35.197 tors. eta vs tors. theta energy: -91.816 Dist. restrs. and SS energy: 14.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -1040.677549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.677549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.794739 (E_RNA) where: Base-Base interactions energy: -767.609 where: short stacking energy: -295.796 Base-Backbone interact. energy: -1.814 local terms energy: -286.371414 where: bonds (distance) C4'-P energy: -53.630 bonds (distance) P-C4' energy: -50.815 flat angles C4'-P-C4' energy: -63.724 flat angles P-C4'-P energy: -35.791 tors. eta vs tors. theta energy: -82.412 Dist. restrs. and SS energy: 15.117 (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: 8 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -993.219436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.219436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.785769 (E_RNA) where: Base-Base interactions energy: -742.614 where: short stacking energy: -290.454 Base-Backbone interact. energy: 1.098 local terms energy: -268.270289 where: bonds (distance) C4'-P energy: -36.457 bonds (distance) P-C4' energy: -54.552 flat angles C4'-P-C4' energy: -58.691 flat angles P-C4'-P energy: -37.581 tors. eta vs tors. theta energy: -80.989 Dist. restrs. and SS energy: 16.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -943.473817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.473817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.353945 (E_RNA) where: Base-Base interactions energy: -694.317 where: short stacking energy: -271.393 Base-Backbone interact. energy: -1.479 local terms energy: -262.558863 where: bonds (distance) C4'-P energy: -44.957 bonds (distance) P-C4' energy: -49.830 flat angles C4'-P-C4' energy: -51.682 flat angles P-C4'-P energy: -36.677 tors. eta vs tors. theta energy: -79.413 Dist. restrs. and SS energy: 14.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -888.123593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.123593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.717197 (E_RNA) where: Base-Base interactions energy: -641.786 where: short stacking energy: -235.662 Base-Backbone interact. energy: 0.205 local terms energy: -266.136334 where: bonds (distance) C4'-P energy: -57.099 bonds (distance) P-C4' energy: -52.786 flat angles C4'-P-C4' energy: -49.297 flat angles P-C4'-P energy: -43.728 tors. eta vs tors. theta energy: -63.226 Dist. restrs. and SS energy: 19.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -896.791467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.791467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.895803 (E_RNA) where: Base-Base interactions energy: -666.215 where: short stacking energy: -257.064 Base-Backbone interact. energy: 5.588 local terms energy: -257.268835 where: bonds (distance) C4'-P energy: -38.069 bonds (distance) P-C4' energy: -46.071 flat angles C4'-P-C4' energy: -59.003 flat angles P-C4'-P energy: -35.179 tors. eta vs tors. theta energy: -78.947 Dist. restrs. and SS energy: 21.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -1115.668112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.668112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.253379 (E_RNA) where: Base-Base interactions energy: -807.531 where: short stacking energy: -317.627 Base-Backbone interact. energy: -0.127 local terms energy: -328.595959 where: bonds (distance) C4'-P energy: -59.745 bonds (distance) P-C4' energy: -59.263 flat angles C4'-P-C4' energy: -66.550 flat angles P-C4'-P energy: -49.991 tors. eta vs tors. theta energy: -93.047 Dist. restrs. and SS energy: 20.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -1100.981923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.981923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.779349 (E_RNA) where: Base-Base interactions energy: -809.756 where: short stacking energy: -325.391 Base-Backbone interact. energy: 9.254 local terms energy: -317.276952 where: bonds (distance) C4'-P energy: -53.979 bonds (distance) P-C4' energy: -57.875 flat angles C4'-P-C4' energy: -65.803 flat angles P-C4'-P energy: -48.779 tors. eta vs tors. theta energy: -90.841 Dist. restrs. and SS energy: 16.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -1078.469853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.469853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.918217 (E_RNA) where: Base-Base interactions energy: -784.917 where: short stacking energy: -326.158 Base-Backbone interact. energy: 0.092 local terms energy: -314.092658 where: bonds (distance) C4'-P energy: -56.215 bonds (distance) P-C4' energy: -60.372 flat angles C4'-P-C4' energy: -62.620 flat angles P-C4'-P energy: -46.395 tors. eta vs tors. theta energy: -88.490 Dist. restrs. and SS energy: 20.448 (S_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: 440 Temperature: 1.050000 Total energy: -1077.053825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.053825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.052214 (E_RNA) where: Base-Base interactions energy: -783.361 where: short stacking energy: -310.388 Base-Backbone interact. energy: -0.856 local terms energy: -309.835487 where: bonds (distance) C4'-P energy: -54.820 bonds (distance) P-C4' energy: -56.140 flat angles C4'-P-C4' energy: -63.944 flat angles P-C4'-P energy: -41.820 tors. eta vs tors. theta energy: -93.113 Dist. restrs. and SS energy: 16.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -1023.680089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.680089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.378410 (E_RNA) where: Base-Base interactions energy: -760.888 where: short stacking energy: -305.352 Base-Backbone interact. energy: -1.365 local terms energy: -279.125709 where: bonds (distance) C4'-P energy: -44.249 bonds (distance) P-C4' energy: -52.109 flat angles C4'-P-C4' energy: -55.915 flat angles P-C4'-P energy: -37.791 tors. eta vs tors. theta energy: -89.062 Dist. restrs. and SS energy: 17.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -1011.265757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.265757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.050930 (E_RNA) where: Base-Base interactions energy: -756.347 where: short stacking energy: -296.764 Base-Backbone interact. energy: -0.037 local terms energy: -271.667464 where: bonds (distance) C4'-P energy: -40.311 bonds (distance) P-C4' energy: -47.616 flat angles C4'-P-C4' energy: -57.561 flat angles P-C4'-P energy: -39.436 tors. eta vs tors. theta energy: -86.743 Dist. restrs. and SS energy: 16.785 (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: 8 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -1005.825782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.825782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.042407 (E_RNA) where: Base-Base interactions energy: -751.150 where: short stacking energy: -292.122 Base-Backbone interact. energy: -1.906 local terms energy: -268.986141 where: bonds (distance) C4'-P energy: -45.924 bonds (distance) P-C4' energy: -48.446 flat angles C4'-P-C4' energy: -58.122 flat angles P-C4'-P energy: -34.131 tors. eta vs tors. theta energy: -82.363 Dist. restrs. and SS energy: 16.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -954.380061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.380061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.472507 (E_RNA) where: Base-Base interactions energy: -684.041 where: short stacking energy: -273.189 Base-Backbone interact. energy: -0.449 local terms energy: -282.982939 where: bonds (distance) C4'-P energy: -51.786 bonds (distance) P-C4' energy: -49.941 flat angles C4'-P-C4' energy: -57.717 flat angles P-C4'-P energy: -42.845 tors. eta vs tors. theta energy: -80.694 Dist. restrs. and SS energy: 13.092 (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: 4 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -912.471291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.471291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.005493 (E_RNA) where: Base-Base interactions energy: -664.705 where: short stacking energy: -257.393 Base-Backbone interact. energy: -0.503 local terms energy: -266.796819 where: bonds (distance) C4'-P energy: -49.253 bonds (distance) P-C4' energy: -48.166 flat angles C4'-P-C4' energy: -58.203 flat angles P-C4'-P energy: -37.737 tors. eta vs tors. theta energy: -73.438 Dist. restrs. and SS energy: 19.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -950.164385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.164385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.943198 (E_RNA) where: Base-Base interactions energy: -713.517 where: short stacking energy: -285.114 Base-Backbone interact. energy: -0.674 local terms energy: -256.752468 where: bonds (distance) C4'-P energy: -36.523 bonds (distance) P-C4' energy: -32.059 flat angles C4'-P-C4' energy: -59.250 flat angles P-C4'-P energy: -38.641 tors. eta vs tors. theta energy: -90.280 Dist. restrs. and SS energy: 20.779 (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: 3 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -1115.990881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.990881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.794409 (E_RNA) where: Base-Base interactions energy: -813.156 where: short stacking energy: -328.282 Base-Backbone interact. energy: -1.032 local terms energy: -320.606323 where: bonds (distance) C4'-P energy: -52.135 bonds (distance) P-C4' energy: -58.576 flat angles C4'-P-C4' energy: -66.215 flat angles P-C4'-P energy: -53.663 tors. eta vs tors. theta energy: -90.017 Dist. restrs. and SS energy: 18.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -1089.152734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.152734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.214721 (E_RNA) where: Base-Base interactions energy: -805.479 where: short stacking energy: -325.613 Base-Backbone interact. energy: 2.425 local terms energy: -307.160776 where: bonds (distance) C4'-P energy: -50.367 bonds (distance) P-C4' energy: -56.357 flat angles C4'-P-C4' energy: -63.784 flat angles P-C4'-P energy: -48.802 tors. eta vs tors. theta energy: -87.851 Dist. restrs. and SS energy: 21.062 (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: 5 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -1093.431355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.431355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.505162 (E_RNA) where: Base-Base interactions energy: -806.801 where: short stacking energy: -323.421 Base-Backbone interact. energy: 7.577 local terms energy: -308.280607 where: bonds (distance) C4'-P energy: -46.676 bonds (distance) P-C4' energy: -60.455 flat angles C4'-P-C4' energy: -63.639 flat angles P-C4'-P energy: -45.172 tors. eta vs tors. theta energy: -92.339 Dist. restrs. and SS energy: 14.074 (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: 6 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -1058.645471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.645471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.900552 (E_RNA) where: Base-Base interactions energy: -766.124 where: short stacking energy: -305.035 Base-Backbone interact. energy: -0.904 local terms energy: -309.872371 where: bonds (distance) C4'-P energy: -65.176 bonds (distance) P-C4' energy: -53.676 flat angles C4'-P-C4' energy: -64.781 flat angles P-C4'-P energy: -42.441 tors. eta vs tors. theta energy: -83.798 Dist. restrs. and SS energy: 18.255 (S_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: 441 Temperature: 1.100000 Total energy: -1047.555397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.555397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.377487 (E_RNA) where: Base-Base interactions energy: -748.256 where: short stacking energy: -297.222 Base-Backbone interact. energy: 1.903 local terms energy: -316.024632 where: bonds (distance) C4'-P energy: -54.664 bonds (distance) P-C4' energy: -55.452 flat angles C4'-P-C4' energy: -69.449 flat angles P-C4'-P energy: -44.320 tors. eta vs tors. theta energy: -92.140 Dist. restrs. and SS energy: 14.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -999.463071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.463071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.211713 (E_RNA) where: Base-Base interactions energy: -731.781 where: short stacking energy: -288.954 Base-Backbone interact. energy: 0.596 local terms energy: -283.026659 where: bonds (distance) C4'-P energy: -40.033 bonds (distance) P-C4' energy: -58.939 flat angles C4'-P-C4' energy: -55.332 flat angles P-C4'-P energy: -45.711 tors. eta vs tors. theta energy: -83.011 Dist. restrs. and SS energy: 14.749 (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: 441 Temperature: 1.200000 Total energy: -997.719311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.719311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.095438 (E_RNA) where: Base-Base interactions energy: -744.395 where: short stacking energy: -296.785 Base-Backbone interact. energy: 7.560 local terms energy: -276.260770 where: bonds (distance) C4'-P energy: -45.437 bonds (distance) P-C4' energy: -46.290 flat angles C4'-P-C4' energy: -61.868 flat angles P-C4'-P energy: -41.441 tors. eta vs tors. theta energy: -81.225 Dist. restrs. and SS energy: 15.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -924.979710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.979710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.907043 (E_RNA) where: Base-Base interactions energy: -676.550 where: short stacking energy: -271.659 Base-Backbone interact. energy: -0.510 local terms energy: -260.846838 where: bonds (distance) C4'-P energy: -48.762 bonds (distance) P-C4' energy: -53.242 flat angles C4'-P-C4' energy: -52.708 flat angles P-C4'-P energy: -35.663 tors. eta vs tors. theta energy: -70.473 Dist. restrs. and SS energy: 12.927 (S_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: 441 Temperature: 1.300000 Total energy: -941.884705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.884705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.265932 (E_RNA) where: Base-Base interactions energy: -719.482 where: short stacking energy: -288.562 Base-Backbone interact. energy: 5.460 local terms energy: -245.244202 where: bonds (distance) C4'-P energy: -24.002 bonds (distance) P-C4' energy: -51.805 flat angles C4'-P-C4' energy: -53.450 flat angles P-C4'-P energy: -36.779 tors. eta vs tors. theta energy: -79.208 Dist. restrs. and SS energy: 17.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -912.657055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.657055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.067579 (E_RNA) where: Base-Base interactions energy: -679.300 where: short stacking energy: -274.741 Base-Backbone interact. energy: -0.205 local terms energy: -256.562649 where: bonds (distance) C4'-P energy: -44.363 bonds (distance) P-C4' energy: -46.803 flat angles C4'-P-C4' energy: -55.669 flat angles P-C4'-P energy: -36.069 tors. eta vs tors. theta energy: -73.659 Dist. restrs. and SS energy: 23.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -1108.772602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.772602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.012629 (E_RNA) where: Base-Base interactions energy: -812.258 where: short stacking energy: -328.992 Base-Backbone interact. energy: 0.589 local terms energy: -317.343265 where: bonds (distance) C4'-P energy: -54.558 bonds (distance) P-C4' energy: -55.719 flat angles C4'-P-C4' energy: -67.452 flat angles P-C4'-P energy: -44.456 tors. eta vs tors. theta energy: -95.159 Dist. restrs. and SS energy: 20.240 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -1102.339156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.339156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.691886 (E_RNA) where: Base-Base interactions energy: -802.670 where: short stacking energy: -327.785 Base-Backbone interact. energy: -0.797 local terms energy: -323.225307 where: bonds (distance) C4'-P energy: -59.572 bonds (distance) P-C4' energy: -52.999 flat angles C4'-P-C4' energy: -71.256 flat angles P-C4'-P energy: -48.274 tors. eta vs tors. theta energy: -91.124 Dist. restrs. and SS energy: 24.353 (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: 5 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -1079.983403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.983403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.005534 (E_RNA) where: Base-Base interactions energy: -782.340 where: short stacking energy: -316.648 Base-Backbone interact. energy: 8.368 local terms energy: -324.033594 where: bonds (distance) C4'-P energy: -55.163 bonds (distance) P-C4' energy: -60.233 flat angles C4'-P-C4' energy: -64.462 flat angles P-C4'-P energy: -50.861 tors. eta vs tors. theta energy: -93.315 Dist. restrs. and SS energy: 18.022 (S_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: 442 Temperature: 1.050000 Total energy: -1062.314416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.314416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.732361 (E_RNA) where: Base-Base interactions energy: -789.527 where: short stacking energy: -309.161 Base-Backbone interact. energy: -0.683 local terms energy: -290.521824 where: bonds (distance) C4'-P energy: -46.511 bonds (distance) P-C4' energy: -52.522 flat angles C4'-P-C4' energy: -63.922 flat angles P-C4'-P energy: -38.545 tors. eta vs tors. theta energy: -89.022 Dist. restrs. and SS energy: 18.418 (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: 8 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -1027.262772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.262772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.823466 (E_RNA) where: Base-Base interactions energy: -755.171 where: short stacking energy: -297.880 Base-Backbone interact. energy: -0.729 local terms energy: -288.923684 where: bonds (distance) C4'-P energy: -64.517 bonds (distance) P-C4' energy: -42.787 flat angles C4'-P-C4' energy: -54.783 flat angles P-C4'-P energy: -40.621 tors. eta vs tors. theta energy: -86.216 Dist. restrs. and SS energy: 17.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -1024.765005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.765005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.336237 (E_RNA) where: Base-Base interactions energy: -753.091 where: short stacking energy: -295.053 Base-Backbone interact. energy: -0.067 local terms energy: -287.178570 where: bonds (distance) C4'-P energy: -45.284 bonds (distance) P-C4' energy: -49.433 flat angles C4'-P-C4' energy: -66.300 flat angles P-C4'-P energy: -40.877 tors. eta vs tors. theta energy: -85.285 Dist. restrs. and SS energy: 15.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -997.872125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.872125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.310090 (E_RNA) where: Base-Base interactions energy: -730.452 where: short stacking energy: -300.839 Base-Backbone interact. energy: -0.808 local terms energy: -283.050040 where: bonds (distance) C4'-P energy: -46.240 bonds (distance) P-C4' energy: -51.280 flat angles C4'-P-C4' energy: -63.260 flat angles P-C4'-P energy: -42.930 tors. eta vs tors. theta energy: -79.340 Dist. restrs. and SS energy: 16.438 (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: 1 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -948.390412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.390412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.073657 (E_RNA) where: Base-Base interactions energy: -697.008 where: short stacking energy: -263.736 Base-Backbone interact. energy: 0.156 local terms energy: -266.222134 where: bonds (distance) C4'-P energy: -53.355 bonds (distance) P-C4' energy: -44.292 flat angles C4'-P-C4' energy: -59.771 flat angles P-C4'-P energy: -35.001 tors. eta vs tors. theta energy: -73.804 Dist. restrs. and SS energy: 14.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -937.029578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.029578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.542718 (E_RNA) where: Base-Base interactions energy: -719.010 where: short stacking energy: -269.453 Base-Backbone interact. energy: 2.198 local terms energy: -241.731318 where: bonds (distance) C4'-P energy: -45.568 bonds (distance) P-C4' energy: -39.957 flat angles C4'-P-C4' energy: -46.299 flat angles P-C4'-P energy: -26.259 tors. eta vs tors. theta energy: -83.647 Dist. restrs. and SS energy: 21.513 (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: 10 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -888.714719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.714719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.356162 (E_RNA) where: Base-Base interactions energy: -664.678 where: short stacking energy: -245.338 Base-Backbone interact. energy: -0.941 local terms energy: -245.737560 where: bonds (distance) C4'-P energy: -43.631 bonds (distance) P-C4' energy: -48.343 flat angles C4'-P-C4' energy: -49.685 flat angles P-C4'-P energy: -32.791 tors. eta vs tors. theta energy: -71.288 Dist. restrs. and SS energy: 22.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -1109.097863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.097863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.792818 (E_RNA) where: Base-Base interactions energy: -825.488 where: short stacking energy: -320.928 Base-Backbone interact. energy: 6.532 local terms energy: -312.836515 where: bonds (distance) C4'-P energy: -51.194 bonds (distance) P-C4' energy: -62.029 flat angles C4'-P-C4' energy: -69.059 flat angles P-C4'-P energy: -43.691 tors. eta vs tors. theta energy: -86.865 Dist. restrs. and SS energy: 22.695 (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: 3 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -1119.301742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.301742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.741142 (E_RNA) where: Base-Base interactions energy: -807.717 where: short stacking energy: -327.691 Base-Backbone interact. energy: -1.568 local terms energy: -330.456617 where: bonds (distance) C4'-P energy: -63.914 bonds (distance) P-C4' energy: -60.299 flat angles C4'-P-C4' energy: -67.623 flat angles P-C4'-P energy: -44.785 tors. eta vs tors. theta energy: -93.836 Dist. restrs. and SS energy: 20.439 (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: 5 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -1083.653327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.653327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.997757 (E_RNA) where: Base-Base interactions energy: -790.567 where: short stacking energy: -319.255 Base-Backbone interact. energy: 5.929 local terms energy: -315.359629 where: bonds (distance) C4'-P energy: -57.674 bonds (distance) P-C4' energy: -62.700 flat angles C4'-P-C4' energy: -60.276 flat angles P-C4'-P energy: -43.727 tors. eta vs tors. theta energy: -90.983 Dist. restrs. and SS energy: 16.344 (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: 6 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -1059.714036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.714036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.034440 (E_RNA) where: Base-Base interactions energy: -783.830 where: short stacking energy: -313.824 Base-Backbone interact. energy: -0.655 local terms energy: -293.549417 where: bonds (distance) C4'-P energy: -56.297 bonds (distance) P-C4' energy: -53.363 flat angles C4'-P-C4' energy: -60.755 flat angles P-C4'-P energy: -33.647 tors. eta vs tors. theta energy: -89.488 Dist. restrs. and SS energy: 18.320 (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: 8 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -1016.879904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.879904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.318170 (E_RNA) where: Base-Base interactions energy: -742.292 where: short stacking energy: -299.089 Base-Backbone interact. energy: -2.010 local terms energy: -289.016628 where: bonds (distance) C4'-P energy: -49.393 bonds (distance) P-C4' energy: -49.899 flat angles C4'-P-C4' energy: -62.982 flat angles P-C4'-P energy: -40.999 tors. eta vs tors. theta energy: -85.744 Dist. restrs. and SS energy: 16.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -1006.831110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.831110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.682815 (E_RNA) where: Base-Base interactions energy: -729.770 where: short stacking energy: -297.203 Base-Backbone interact. energy: -0.508 local terms energy: -291.404228 where: bonds (distance) C4'-P energy: -50.712 bonds (distance) P-C4' energy: -46.935 flat angles C4'-P-C4' energy: -66.336 flat angles P-C4'-P energy: -45.251 tors. eta vs tors. theta energy: -82.171 Dist. restrs. and SS energy: 14.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -965.111135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.111135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.133976 (E_RNA) where: Base-Base interactions energy: -733.038 where: short stacking energy: -289.316 Base-Backbone interact. energy: 5.119 local terms energy: -253.215522 where: bonds (distance) C4'-P energy: -40.147 bonds (distance) P-C4' energy: -28.092 flat angles C4'-P-C4' energy: -58.464 flat angles P-C4'-P energy: -45.276 tors. eta vs tors. theta energy: -81.236 Dist. restrs. and SS energy: 16.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -948.955630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.955630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.253513 (E_RNA) where: Base-Base interactions energy: -703.512 where: short stacking energy: -264.319 Base-Backbone interact. energy: -1.346 local terms energy: -260.395868 where: bonds (distance) C4'-P energy: -43.886 bonds (distance) P-C4' energy: -62.277 flat angles C4'-P-C4' energy: -44.514 flat angles P-C4'-P energy: -39.865 tors. eta vs tors. theta energy: -69.854 Dist. restrs. and SS energy: 16.298 (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: 4 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -928.324672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.324672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.737860 (E_RNA) where: Base-Base interactions energy: -672.802 where: short stacking energy: -246.399 Base-Backbone interact. energy: 3.528 local terms energy: -274.463904 where: bonds (distance) C4'-P energy: -54.622 bonds (distance) P-C4' energy: -54.646 flat angles C4'-P-C4' energy: -53.154 flat angles P-C4'-P energy: -36.806 tors. eta vs tors. theta energy: -75.236 Dist. restrs. and SS energy: 15.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -903.677859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.677859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.044552 (E_RNA) where: Base-Base interactions energy: -670.582 where: short stacking energy: -258.534 Base-Backbone interact. energy: 5.103 local terms energy: -261.565989 where: bonds (distance) C4'-P energy: -47.828 bonds (distance) P-C4' energy: -48.306 flat angles C4'-P-C4' energy: -63.609 flat angles P-C4'-P energy: -33.796 tors. eta vs tors. theta energy: -68.026 Dist. restrs. and SS energy: 23.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -1113.415850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.415850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.849931 (E_RNA) where: Base-Base interactions energy: -815.373 where: short stacking energy: -337.301 Base-Backbone interact. energy: 4.209 local terms energy: -321.685264 where: bonds (distance) C4'-P energy: -54.069 bonds (distance) P-C4' energy: -60.837 flat angles C4'-P-C4' energy: -64.695 flat angles P-C4'-P energy: -47.110 tors. eta vs tors. theta energy: -94.974 Dist. restrs. and SS energy: 19.434 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -1116.050710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.050710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.304398 (E_RNA) where: Base-Base interactions energy: -799.927 where: short stacking energy: -316.998 Base-Backbone interact. energy: -1.329 local terms energy: -335.048103 where: bonds (distance) C4'-P energy: -62.329 bonds (distance) P-C4' energy: -66.806 flat angles C4'-P-C4' energy: -67.752 flat angles P-C4'-P energy: -48.120 tors. eta vs tors. theta energy: -90.041 Dist. restrs. and SS energy: 20.254 (S_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: 444 Temperature: 1.000000 Total energy: -1077.495602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.495602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.508164 (E_RNA) where: Base-Base interactions energy: -802.979 where: short stacking energy: -320.072 Base-Backbone interact. energy: -1.136 local terms energy: -288.393587 where: bonds (distance) C4'-P energy: -49.873 bonds (distance) P-C4' energy: -41.814 flat angles C4'-P-C4' energy: -65.287 flat angles P-C4'-P energy: -40.402 tors. eta vs tors. theta energy: -91.017 Dist. restrs. and SS energy: 15.013 (S_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: 444 Temperature: 1.050000 Total energy: -1063.770517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.770517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.421975 (E_RNA) where: Base-Base interactions energy: -766.518 where: short stacking energy: -311.503 Base-Backbone interact. energy: 4.269 local terms energy: -319.173652 where: bonds (distance) C4'-P energy: -60.195 bonds (distance) P-C4' energy: -56.073 flat angles C4'-P-C4' energy: -64.900 flat angles P-C4'-P energy: -46.646 tors. eta vs tors. theta energy: -91.359 Dist. restrs. and SS energy: 17.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -1041.682017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.682017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.535040 (E_RNA) where: Base-Base interactions energy: -769.699 where: short stacking energy: -299.039 Base-Backbone interact. energy: -2.133 local terms energy: -285.702836 where: bonds (distance) C4'-P energy: -47.280 bonds (distance) P-C4' energy: -51.665 flat angles C4'-P-C4' energy: -59.953 flat angles P-C4'-P energy: -39.975 tors. eta vs tors. theta energy: -86.831 Dist. restrs. and SS energy: 15.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -993.539780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.539780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.949621 (E_RNA) where: Base-Base interactions energy: -722.361 where: short stacking energy: -286.041 Base-Backbone interact. energy: 1.900 local terms energy: -289.488383 where: bonds (distance) C4'-P energy: -59.694 bonds (distance) P-C4' energy: -50.493 flat angles C4'-P-C4' energy: -58.071 flat angles P-C4'-P energy: -41.883 tors. eta vs tors. theta energy: -79.347 Dist. restrs. and SS energy: 16.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -943.249346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.249346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.125425 (E_RNA) where: Base-Base interactions energy: -693.436 where: short stacking energy: -267.345 Base-Backbone interact. energy: -0.345 local terms energy: -265.344837 where: bonds (distance) C4'-P energy: -41.970 bonds (distance) P-C4' energy: -55.904 flat angles C4'-P-C4' energy: -53.881 flat angles P-C4'-P energy: -34.151 tors. eta vs tors. theta energy: -79.439 Dist. restrs. and SS energy: 15.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -950.298883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.298883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.881230 (E_RNA) where: Base-Base interactions energy: -713.783 where: short stacking energy: -272.429 Base-Backbone interact. energy: 5.587 local terms energy: -257.685459 where: bonds (distance) C4'-P energy: -50.839 bonds (distance) P-C4' energy: -44.698 flat angles C4'-P-C4' energy: -46.684 flat angles P-C4'-P energy: -39.864 tors. eta vs tors. theta energy: -75.600 Dist. restrs. and SS energy: 15.582 (S_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: 444 Temperature: 1.300000 Total energy: -935.818649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.818649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.961864 (E_RNA) where: Base-Base interactions energy: -697.955 where: short stacking energy: -274.758 Base-Backbone interact. energy: 4.592 local terms energy: -263.599000 where: bonds (distance) C4'-P energy: -40.743 bonds (distance) P-C4' energy: -48.639 flat angles C4'-P-C4' energy: -60.760 flat angles P-C4'-P energy: -38.536 tors. eta vs tors. theta energy: -74.922 Dist. restrs. and SS energy: 21.143 (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: 444 Temperature: 1.350000 Total energy: -957.783456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.783456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.169010 (E_RNA) where: Base-Base interactions energy: -723.270 where: short stacking energy: -292.474 Base-Backbone interact. energy: -1.369 local terms energy: -254.530340 where: bonds (distance) C4'-P energy: -52.663 bonds (distance) P-C4' energy: -39.542 flat angles C4'-P-C4' energy: -53.021 flat angles P-C4'-P energy: -32.121 tors. eta vs tors. theta energy: -77.183 Dist. restrs. and SS energy: 21.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -1120.467399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.467399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.314908 (E_RNA) where: Base-Base interactions energy: -809.123 where: short stacking energy: -324.440 Base-Backbone interact. energy: 0.438 local terms energy: -330.629684 where: bonds (distance) C4'-P energy: -58.627 bonds (distance) P-C4' energy: -66.690 flat angles C4'-P-C4' energy: -67.318 flat angles P-C4'-P energy: -44.891 tors. eta vs tors. theta energy: -93.104 Dist. restrs. and SS energy: 18.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -1114.601711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.601711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.476289 (E_RNA) where: Base-Base interactions energy: -820.689 where: short stacking energy: -328.627 Base-Backbone interact. energy: -1.111 local terms energy: -309.676221 where: bonds (distance) C4'-P energy: -57.347 bonds (distance) P-C4' energy: -54.242 flat angles C4'-P-C4' energy: -67.813 flat angles P-C4'-P energy: -35.870 tors. eta vs tors. theta energy: -94.404 Dist. restrs. and SS energy: 16.875 (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: 2 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -1075.594280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.594280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.181181 (E_RNA) where: Base-Base interactions energy: -805.350 where: short stacking energy: -325.136 Base-Backbone interact. energy: 12.103 local terms energy: -303.933446 where: bonds (distance) C4'-P energy: -56.748 bonds (distance) P-C4' energy: -53.920 flat angles C4'-P-C4' energy: -64.376 flat angles P-C4'-P energy: -41.256 tors. eta vs tors. theta energy: -87.634 Dist. restrs. and SS energy: 21.587 (S_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: 445 Temperature: 1.050000 Total energy: -1071.813301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.813301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.025903 (E_RNA) where: Base-Base interactions energy: -785.907 where: short stacking energy: -319.974 Base-Backbone interact. energy: 6.577 local terms energy: -308.695991 where: bonds (distance) C4'-P energy: -54.081 bonds (distance) P-C4' energy: -47.682 flat angles C4'-P-C4' energy: -67.175 flat angles P-C4'-P energy: -44.224 tors. eta vs tors. theta energy: -95.534 Dist. restrs. and SS energy: 16.213 (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: 8 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -1047.353315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.353315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.510419 (E_RNA) where: Base-Base interactions energy: -768.001 where: short stacking energy: -308.725 Base-Backbone interact. energy: -1.278 local terms energy: -292.231803 where: bonds (distance) C4'-P energy: -57.145 bonds (distance) P-C4' energy: -44.268 flat angles C4'-P-C4' energy: -69.735 flat angles P-C4'-P energy: -30.433 tors. eta vs tors. theta energy: -90.650 Dist. restrs. and SS energy: 14.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -1033.069791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.069791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.271633 (E_RNA) where: Base-Base interactions energy: -758.910 where: short stacking energy: -292.422 Base-Backbone interact. energy: -1.165 local terms energy: -289.196069 where: bonds (distance) C4'-P energy: -50.582 bonds (distance) P-C4' energy: -56.955 flat angles C4'-P-C4' energy: -53.629 flat angles P-C4'-P energy: -46.406 tors. eta vs tors. theta energy: -81.624 Dist. restrs. and SS energy: 16.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -945.277977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.277977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.056249 (E_RNA) where: Base-Base interactions energy: -714.895 where: short stacking energy: -277.518 Base-Backbone interact. energy: 4.007 local terms energy: -249.168685 where: bonds (distance) C4'-P energy: -46.173 bonds (distance) P-C4' energy: -53.798 flat angles C4'-P-C4' energy: -52.739 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -71.610 Dist. restrs. and SS energy: 14.778 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -949.690490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.690490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.402659 (E_RNA) where: Base-Base interactions energy: -705.116 where: short stacking energy: -272.797 Base-Backbone interact. energy: -0.654 local terms energy: -259.632549 where: bonds (distance) C4'-P energy: -39.321 bonds (distance) P-C4' energy: -45.480 flat angles C4'-P-C4' energy: -62.895 flat angles P-C4'-P energy: -40.038 tors. eta vs tors. theta energy: -71.898 Dist. restrs. and SS energy: 15.712 (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: 4 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -946.562592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.562592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.493490 (E_RNA) where: Base-Base interactions energy: -707.362 where: short stacking energy: -272.509 Base-Backbone interact. energy: 4.541 local terms energy: -264.672125 where: bonds (distance) C4'-P energy: -56.771 bonds (distance) P-C4' energy: -53.726 flat angles C4'-P-C4' energy: -51.121 flat angles P-C4'-P energy: -32.419 tors. eta vs tors. theta energy: -70.636 Dist. restrs. and SS energy: 20.931 (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: 10 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -936.267056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.267056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.225833 (E_RNA) where: Base-Base interactions energy: -690.514 where: short stacking energy: -270.381 Base-Backbone interact. energy: -1.337 local terms energy: -264.374066 where: bonds (distance) C4'-P energy: -44.778 bonds (distance) P-C4' energy: -46.238 flat angles C4'-P-C4' energy: -57.569 flat angles P-C4'-P energy: -35.121 tors. eta vs tors. theta energy: -80.668 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: 1, replica: 3 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -1133.304734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.304734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.691455 (E_RNA) where: Base-Base interactions energy: -817.979 where: short stacking energy: -338.110 Base-Backbone interact. energy: -1.943 local terms energy: -330.769331 where: bonds (distance) C4'-P energy: -54.814 bonds (distance) P-C4' energy: -62.772 flat angles C4'-P-C4' energy: -68.967 flat angles P-C4'-P energy: -46.943 tors. eta vs tors. theta energy: -97.273 Dist. restrs. and SS energy: 17.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -1108.150727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.150727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.983478 (E_RNA) where: Base-Base interactions energy: -810.364 where: short stacking energy: -317.192 Base-Backbone interact. energy: -0.787 local terms energy: -311.832446 where: bonds (distance) C4'-P energy: -58.794 bonds (distance) P-C4' energy: -60.586 flat angles C4'-P-C4' energy: -65.476 flat angles P-C4'-P energy: -37.799 tors. eta vs tors. theta energy: -89.179 Dist. restrs. and SS energy: 14.833 (S_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: 446 Temperature: 1.000000 Total energy: -1087.243809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.243809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.522097 (E_RNA) where: Base-Base interactions energy: -798.849 where: short stacking energy: -325.851 Base-Backbone interact. energy: 5.006 local terms energy: -308.679002 where: bonds (distance) C4'-P energy: -53.067 bonds (distance) P-C4' energy: -49.412 flat angles C4'-P-C4' energy: -64.103 flat angles P-C4'-P energy: -46.439 tors. eta vs tors. theta energy: -95.658 Dist. restrs. and SS energy: 15.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -1067.168038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.168038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.097853 (E_RNA) where: Base-Base interactions energy: -770.833 where: short stacking energy: -296.423 Base-Backbone interact. energy: 5.508 local terms energy: -319.772299 where: bonds (distance) C4'-P energy: -65.835 bonds (distance) P-C4' energy: -54.912 flat angles C4'-P-C4' energy: -67.480 flat angles P-C4'-P energy: -42.934 tors. eta vs tors. theta energy: -88.611 Dist. restrs. and SS energy: 17.930 (S_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: 446 Temperature: 1.100000 Total energy: -1049.384497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.384497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.988083 (E_RNA) where: Base-Base interactions energy: -776.585 where: short stacking energy: -305.617 Base-Backbone interact. energy: -0.263 local terms energy: -287.139451 where: bonds (distance) C4'-P energy: -44.215 bonds (distance) P-C4' energy: -52.975 flat angles C4'-P-C4' energy: -63.573 flat angles P-C4'-P energy: -37.001 tors. eta vs tors. theta energy: -89.375 Dist. restrs. and SS energy: 14.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -1019.250165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.250165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.187841 (E_RNA) where: Base-Base interactions energy: -745.798 where: short stacking energy: -298.008 Base-Backbone interact. energy: 2.544 local terms energy: -292.933749 where: bonds (distance) C4'-P energy: -55.565 bonds (distance) P-C4' energy: -43.474 flat angles C4'-P-C4' energy: -60.817 flat angles P-C4'-P energy: -43.257 tors. eta vs tors. theta energy: -89.820 Dist. restrs. and SS energy: 16.938 (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: 446 Temperature: 1.200000 Total energy: -970.191962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.191962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.610013 (E_RNA) where: Base-Base interactions energy: -733.254 where: short stacking energy: -282.638 Base-Backbone interact. energy: 0.623 local terms energy: -255.979086 where: bonds (distance) C4'-P energy: -40.697 bonds (distance) P-C4' energy: -46.614 flat angles C4'-P-C4' energy: -56.965 flat angles P-C4'-P energy: -30.329 tors. eta vs tors. theta energy: -81.374 Dist. restrs. and SS energy: 18.418 (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: 1 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -931.183517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.183517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.979913 (E_RNA) where: Base-Base interactions energy: -681.195 where: short stacking energy: -252.575 Base-Backbone interact. energy: 10.931 local terms energy: -276.715366 where: bonds (distance) C4'-P energy: -51.754 bonds (distance) P-C4' energy: -63.843 flat angles C4'-P-C4' energy: -50.133 flat angles P-C4'-P energy: -37.527 tors. eta vs tors. theta energy: -73.458 Dist. restrs. and SS energy: 15.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -958.978965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.978965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.181091 (E_RNA) where: Base-Base interactions energy: -712.950 where: short stacking energy: -289.388 Base-Backbone interact. energy: -1.618 local terms energy: -265.612931 where: bonds (distance) C4'-P energy: -45.700 bonds (distance) P-C4' energy: -47.351 flat angles C4'-P-C4' energy: -56.490 flat angles P-C4'-P energy: -37.979 tors. eta vs tors. theta energy: -78.092 Dist. restrs. and SS energy: 21.202 (S_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: 446 Temperature: 1.350000 Total energy: -911.943035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.943035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.051697 (E_RNA) where: Base-Base interactions energy: -679.967 where: short stacking energy: -260.442 Base-Backbone interact. energy: 2.732 local terms energy: -254.816646 where: bonds (distance) C4'-P energy: -41.930 bonds (distance) P-C4' energy: -48.823 flat angles C4'-P-C4' energy: -55.422 flat angles P-C4'-P energy: -42.121 tors. eta vs tors. theta energy: -66.521 Dist. restrs. and SS energy: 20.109 (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: 3 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -1125.200700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.200700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.637336 (E_RNA) where: Base-Base interactions energy: -827.165 where: short stacking energy: -329.820 Base-Backbone interact. energy: -0.588 local terms energy: -319.883946 where: bonds (distance) C4'-P energy: -53.689 bonds (distance) P-C4' energy: -54.221 flat angles C4'-P-C4' energy: -69.026 flat angles P-C4'-P energy: -46.513 tors. eta vs tors. theta energy: -96.434 Dist. restrs. and SS energy: 22.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -1100.316057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.316057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.719864 (E_RNA) where: Base-Base interactions energy: -813.910 where: short stacking energy: -332.730 Base-Backbone interact. energy: -1.258 local terms energy: -302.552636 where: bonds (distance) C4'-P energy: -49.682 bonds (distance) P-C4' energy: -45.507 flat angles C4'-P-C4' energy: -65.801 flat angles P-C4'-P energy: -49.519 tors. eta vs tors. theta energy: -92.043 Dist. restrs. and SS energy: 17.404 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -1085.384885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.384885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.181258 (E_RNA) where: Base-Base interactions energy: -798.176 where: short stacking energy: -321.075 Base-Backbone interact. energy: 4.440 local terms energy: -306.445096 where: bonds (distance) C4'-P energy: -49.482 bonds (distance) P-C4' energy: -47.969 flat angles C4'-P-C4' energy: -71.548 flat angles P-C4'-P energy: -48.904 tors. eta vs tors. theta energy: -88.542 Dist. restrs. and SS energy: 14.796 (S_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: 447 Temperature: 1.050000 Total energy: -1069.647973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.647973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.509387 (E_RNA) where: Base-Base interactions energy: -790.272 where: short stacking energy: -323.964 Base-Backbone interact. energy: -0.238 local terms energy: -294.999571 where: bonds (distance) C4'-P energy: -50.594 bonds (distance) P-C4' energy: -50.284 flat angles C4'-P-C4' energy: -68.063 flat angles P-C4'-P energy: -32.643 tors. eta vs tors. theta energy: -93.416 Dist. restrs. and SS energy: 15.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -1035.388392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.388392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.361342 (E_RNA) where: Base-Base interactions energy: -766.870 where: short stacking energy: -305.665 Base-Backbone interact. energy: 4.199 local terms energy: -293.690550 where: bonds (distance) C4'-P energy: -48.713 bonds (distance) P-C4' energy: -53.963 flat angles C4'-P-C4' energy: -56.735 flat angles P-C4'-P energy: -45.928 tors. eta vs tors. theta energy: -88.352 Dist. restrs. and SS energy: 20.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -1025.066622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.066622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.512487 (E_RNA) where: Base-Base interactions energy: -762.359 where: short stacking energy: -309.349 Base-Backbone interact. energy: -0.544 local terms energy: -277.609084 where: bonds (distance) C4'-P energy: -44.720 bonds (distance) P-C4' energy: -47.370 flat angles C4'-P-C4' energy: -57.913 flat angles P-C4'-P energy: -42.606 tors. eta vs tors. theta energy: -85.000 Dist. restrs. and SS energy: 15.446 (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: 9 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -998.710138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.710138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.079312 (E_RNA) where: Base-Base interactions energy: -743.513 where: short stacking energy: -295.033 Base-Backbone interact. energy: 0.496 local terms energy: -271.062611 where: bonds (distance) C4'-P energy: -38.462 bonds (distance) P-C4' energy: -41.111 flat angles C4'-P-C4' energy: -61.258 flat angles P-C4'-P energy: -46.049 tors. eta vs tors. theta energy: -84.182 Dist. restrs. and SS energy: 15.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -948.076784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.076784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.100636 (E_RNA) where: Base-Base interactions energy: -696.924 where: short stacking energy: -252.801 Base-Backbone interact. energy: -1.524 local terms energy: -265.652957 where: bonds (distance) C4'-P energy: -41.297 bonds (distance) P-C4' energy: -49.864 flat angles C4'-P-C4' energy: -66.207 flat angles P-C4'-P energy: -32.605 tors. eta vs tors. theta energy: -75.680 Dist. restrs. and SS energy: 16.024 (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: 10 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -911.515469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.515469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.320327 (E_RNA) where: Base-Base interactions energy: -671.837 where: short stacking energy: -268.983 Base-Backbone interact. energy: 6.576 local terms energy: -265.059375 where: bonds (distance) C4'-P energy: -39.537 bonds (distance) P-C4' energy: -49.465 flat angles C4'-P-C4' energy: -56.853 flat angles P-C4'-P energy: -38.052 tors. eta vs tors. theta energy: -81.153 Dist. restrs. and SS energy: 18.805 (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: 4 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -903.897426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.897426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.462058 (E_RNA) where: Base-Base interactions energy: -667.460 where: short stacking energy: -249.477 Base-Backbone interact. energy: 6.110 local terms energy: -265.112103 where: bonds (distance) C4'-P energy: -49.440 bonds (distance) P-C4' energy: -49.529 flat angles C4'-P-C4' energy: -61.392 flat angles P-C4'-P energy: -35.658 tors. eta vs tors. theta energy: -69.093 Dist. restrs. and SS energy: 22.565 (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: 3 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -1101.137299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.137299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.151282 (E_RNA) where: Base-Base interactions energy: -803.278 where: short stacking energy: -320.948 Base-Backbone interact. energy: 1.910 local terms energy: -320.783610 where: bonds (distance) C4'-P energy: -53.912 bonds (distance) P-C4' energy: -62.626 flat angles C4'-P-C4' energy: -66.114 flat angles P-C4'-P energy: -44.345 tors. eta vs tors. theta energy: -93.787 Dist. restrs. and SS energy: 21.014 (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: 6 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -1101.966112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.966112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.373980 (E_RNA) where: Base-Base interactions energy: -804.440 where: short stacking energy: -318.552 Base-Backbone interact. energy: -2.602 local terms energy: -309.332692 where: bonds (distance) C4'-P energy: -51.249 bonds (distance) P-C4' energy: -49.618 flat angles C4'-P-C4' energy: -67.973 flat angles P-C4'-P energy: -43.915 tors. eta vs tors. theta energy: -96.577 Dist. restrs. and SS energy: 14.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -1079.640978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.640978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.361163 (E_RNA) where: Base-Base interactions energy: -782.328 where: short stacking energy: -315.340 Base-Backbone interact. energy: 0.903 local terms energy: -313.935694 where: bonds (distance) C4'-P energy: -61.563 bonds (distance) P-C4' energy: -54.803 flat angles C4'-P-C4' energy: -64.715 flat angles P-C4'-P energy: -44.175 tors. eta vs tors. theta energy: -88.679 Dist. restrs. and SS energy: 15.720 (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: 5 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -1062.503549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.503549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.342232 (E_RNA) where: Base-Base interactions energy: -780.346 where: short stacking energy: -306.190 Base-Backbone interact. energy: 1.488 local terms energy: -300.483783 where: bonds (distance) C4'-P energy: -53.494 bonds (distance) P-C4' energy: -50.252 flat angles C4'-P-C4' energy: -55.387 flat angles P-C4'-P energy: -49.262 tors. eta vs tors. theta energy: -92.089 Dist. restrs. and SS energy: 16.839 (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: 2 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -1036.006908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.006908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.028150 (E_RNA) where: Base-Base interactions energy: -760.023 where: short stacking energy: -307.486 Base-Backbone interact. energy: -0.054 local terms energy: -296.951678 where: bonds (distance) C4'-P energy: -52.619 bonds (distance) P-C4' energy: -49.844 flat angles C4'-P-C4' energy: -65.641 flat angles P-C4'-P energy: -46.308 tors. eta vs tors. theta energy: -82.540 Dist. restrs. and SS energy: 21.021 (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: 7 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -988.957651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.957651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.731741 (E_RNA) where: Base-Base interactions energy: -732.112 where: short stacking energy: -283.370 Base-Backbone interact. energy: -1.762 local terms energy: -272.857693 where: bonds (distance) C4'-P energy: -45.155 bonds (distance) P-C4' energy: -40.556 flat angles C4'-P-C4' energy: -58.980 flat angles P-C4'-P energy: -47.131 tors. eta vs tors. theta energy: -81.035 Dist. restrs. and SS energy: 17.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -988.976949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.976949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.901567 (E_RNA) where: Base-Base interactions energy: -725.608 where: short stacking energy: -287.030 Base-Backbone interact. energy: -0.228 local terms energy: -281.065633 where: bonds (distance) C4'-P energy: -39.300 bonds (distance) P-C4' energy: -51.660 flat angles C4'-P-C4' energy: -60.309 flat angles P-C4'-P energy: -45.702 tors. eta vs tors. theta energy: -84.094 Dist. restrs. and SS energy: 17.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -961.891415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.891415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.653351 (E_RNA) where: Base-Base interactions energy: -724.176 where: short stacking energy: -285.226 Base-Backbone interact. energy: 0.897 local terms energy: -255.374851 where: bonds (distance) C4'-P energy: -35.313 bonds (distance) P-C4' energy: -47.668 flat angles C4'-P-C4' energy: -51.282 flat angles P-C4'-P energy: -33.474 tors. eta vs tors. theta energy: -87.637 Dist. restrs. and SS energy: 16.762 (S_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: 448 Temperature: 1.300000 Total energy: -940.340536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.340536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.059395 (E_RNA) where: Base-Base interactions energy: -685.185 where: short stacking energy: -267.682 Base-Backbone interact. energy: -0.980 local terms energy: -271.894419 where: bonds (distance) C4'-P energy: -51.059 bonds (distance) P-C4' energy: -49.844 flat angles C4'-P-C4' energy: -61.009 flat angles P-C4'-P energy: -38.405 tors. eta vs tors. theta energy: -71.577 Dist. restrs. and SS energy: 17.719 (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: 4 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -898.591814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.591814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.278356 (E_RNA) where: Base-Base interactions energy: -649.808 where: short stacking energy: -264.320 Base-Backbone interact. energy: -0.916 local terms energy: -263.554242 where: bonds (distance) C4'-P energy: -48.445 bonds (distance) P-C4' energy: -44.544 flat angles C4'-P-C4' energy: -62.546 flat angles P-C4'-P energy: -29.613 tors. eta vs tors. theta energy: -78.407 Dist. restrs. and SS energy: 15.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -1119.710772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.710772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.405792 (E_RNA) where: Base-Base interactions energy: -815.696 where: short stacking energy: -318.305 Base-Backbone interact. energy: 0.334 local terms energy: -325.043338 where: bonds (distance) C4'-P energy: -49.164 bonds (distance) P-C4' energy: -64.277 flat angles C4'-P-C4' energy: -68.843 flat angles P-C4'-P energy: -49.591 tors. eta vs tors. theta energy: -93.169 Dist. restrs. and SS energy: 20.695 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -1097.814139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.814139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.898242 (E_RNA) where: Base-Base interactions energy: -797.612 where: short stacking energy: -321.584 Base-Backbone interact. energy: -0.954 local terms energy: -312.332175 where: bonds (distance) C4'-P energy: -55.577 bonds (distance) P-C4' energy: -58.402 flat angles C4'-P-C4' energy: -65.002 flat angles P-C4'-P energy: -39.641 tors. eta vs tors. theta energy: -93.710 Dist. restrs. and SS energy: 13.084 (S_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: 449 Temperature: 1.000000 Total energy: -1102.569941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.569941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.684213 (E_RNA) where: Base-Base interactions energy: -811.816 where: short stacking energy: -329.015 Base-Backbone interact. energy: -0.351 local terms energy: -307.516901 where: bonds (distance) C4'-P energy: -50.529 bonds (distance) P-C4' energy: -57.967 flat angles C4'-P-C4' energy: -64.332 flat angles P-C4'-P energy: -35.006 tors. eta vs tors. theta energy: -99.683 Dist. restrs. and SS energy: 17.114 (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: 449 Temperature: 1.050000 Total energy: -1070.907033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.907033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.168263 (E_RNA) where: Base-Base interactions energy: -769.148 where: short stacking energy: -314.233 Base-Backbone interact. energy: 2.061 local terms energy: -321.081347 where: bonds (distance) C4'-P energy: -56.264 bonds (distance) P-C4' energy: -57.474 flat angles C4'-P-C4' energy: -69.294 flat angles P-C4'-P energy: -43.750 tors. eta vs tors. theta energy: -94.300 Dist. restrs. and SS energy: 17.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -1045.351923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.351923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.626100 (E_RNA) where: Base-Base interactions energy: -769.289 where: short stacking energy: -308.845 Base-Backbone interact. energy: 6.754 local terms energy: -297.091110 where: bonds (distance) C4'-P energy: -57.679 bonds (distance) P-C4' energy: -39.781 flat angles C4'-P-C4' energy: -67.787 flat angles P-C4'-P energy: -40.206 tors. eta vs tors. theta energy: -91.639 Dist. restrs. and SS energy: 14.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -1026.553273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.553273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.352598 (E_RNA) where: Base-Base interactions energy: -755.892 where: short stacking energy: -311.593 Base-Backbone interact. energy: 1.125 local terms energy: -286.585618 where: bonds (distance) C4'-P energy: -47.869 bonds (distance) P-C4' energy: -53.326 flat angles C4'-P-C4' energy: -56.779 flat angles P-C4'-P energy: -34.414 tors. eta vs tors. theta energy: -94.198 Dist. restrs. and SS energy: 14.799 (S_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: 449 Temperature: 1.200000 Total energy: -988.797498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.797498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.914459 (E_RNA) where: Base-Base interactions energy: -728.128 where: short stacking energy: -278.679 Base-Backbone interact. energy: -1.111 local terms energy: -270.675463 where: bonds (distance) C4'-P energy: -39.662 bonds (distance) P-C4' energy: -58.660 flat angles C4'-P-C4' energy: -54.562 flat angles P-C4'-P energy: -35.204 tors. eta vs tors. theta energy: -82.588 Dist. restrs. and SS energy: 11.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -984.448894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.448894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.651020 (E_RNA) where: Base-Base interactions energy: -731.235 where: short stacking energy: -285.809 Base-Backbone interact. energy: -0.177 local terms energy: -274.239286 where: bonds (distance) C4'-P energy: -47.776 bonds (distance) P-C4' energy: -45.605 flat angles C4'-P-C4' energy: -60.288 flat angles P-C4'-P energy: -34.690 tors. eta vs tors. theta energy: -85.879 Dist. restrs. and SS energy: 21.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -925.839367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.839367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.820533 (E_RNA) where: Base-Base interactions energy: -698.678 where: short stacking energy: -264.839 Base-Backbone interact. energy: 5.962 local terms energy: -245.104832 where: bonds (distance) C4'-P energy: -52.940 bonds (distance) P-C4' energy: -42.481 flat angles C4'-P-C4' energy: -48.384 flat angles P-C4'-P energy: -22.169 tors. eta vs tors. theta energy: -79.131 Dist. restrs. and SS energy: 11.981 (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: 4 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -853.791984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.791984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.316261 (E_RNA) where: Base-Base interactions energy: -627.760 where: short stacking energy: -261.864 Base-Backbone interact. energy: 1.567 local terms energy: -244.123492 where: bonds (distance) C4'-P energy: -38.344 bonds (distance) P-C4' energy: -48.061 flat angles C4'-P-C4' energy: -58.760 flat angles P-C4'-P energy: -27.194 tors. eta vs tors. theta energy: -71.764 Dist. restrs. and SS energy: 16.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -1124.138988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.138988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.282576 (E_RNA) where: Base-Base interactions energy: -812.233 where: short stacking energy: -332.258 Base-Backbone interact. energy: -0.457 local terms energy: -334.592672 where: bonds (distance) C4'-P energy: -58.582 bonds (distance) P-C4' energy: -64.530 flat angles C4'-P-C4' energy: -67.469 flat angles P-C4'-P energy: -48.606 tors. eta vs tors. theta energy: -95.405 Dist. restrs. and SS energy: 23.144 (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: 8 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -1105.132318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.132318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.348173 (E_RNA) where: Base-Base interactions energy: -795.142 where: short stacking energy: -327.932 Base-Backbone interact. energy: -0.494 local terms energy: -324.711306 where: bonds (distance) C4'-P energy: -51.205 bonds (distance) P-C4' energy: -54.259 flat angles C4'-P-C4' energy: -71.666 flat angles P-C4'-P energy: -53.613 tors. eta vs tors. theta energy: -93.968 Dist. restrs. and SS energy: 15.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -1091.785882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.785882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.836762 (E_RNA) where: Base-Base interactions energy: -788.304 where: short stacking energy: -322.797 Base-Backbone interact. energy: 1.103 local terms energy: -323.634906 where: bonds (distance) C4'-P energy: -60.619 bonds (distance) P-C4' energy: -53.514 flat angles C4'-P-C4' energy: -74.525 flat angles P-C4'-P energy: -41.793 tors. eta vs tors. theta energy: -93.183 Dist. restrs. and SS energy: 19.051 (S_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: 450 Temperature: 1.050000 Total energy: -1068.398584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.398584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.472363 (E_RNA) where: Base-Base interactions energy: -782.237 where: short stacking energy: -310.532 Base-Backbone interact. energy: 2.332 local terms energy: -304.567233 where: bonds (distance) C4'-P energy: -54.562 bonds (distance) P-C4' energy: -59.353 flat angles C4'-P-C4' energy: -61.209 flat angles P-C4'-P energy: -37.587 tors. eta vs tors. theta energy: -91.856 Dist. restrs. and SS energy: 16.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -1046.832650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.832650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.353707 (E_RNA) where: Base-Base interactions energy: -782.130 where: short stacking energy: -306.286 Base-Backbone interact. energy: 6.036 local terms energy: -287.260419 where: bonds (distance) C4'-P energy: -52.098 bonds (distance) P-C4' energy: -55.725 flat angles C4'-P-C4' energy: -58.007 flat angles P-C4'-P energy: -34.395 tors. eta vs tors. theta energy: -87.035 Dist. restrs. and SS energy: 16.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -1037.860085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.860085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.116907 (E_RNA) where: Base-Base interactions energy: -770.424 where: short stacking energy: -315.813 Base-Backbone interact. energy: 6.695 local terms energy: -292.388290 where: bonds (distance) C4'-P energy: -54.047 bonds (distance) P-C4' energy: -40.919 flat angles C4'-P-C4' energy: -61.151 flat angles P-C4'-P energy: -43.377 tors. eta vs tors. theta energy: -92.894 Dist. restrs. and SS energy: 18.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -987.169155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.169155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.368394 (E_RNA) where: Base-Base interactions energy: -725.204 where: short stacking energy: -281.051 Base-Backbone interact. energy: -0.523 local terms energy: -282.641308 where: bonds (distance) C4'-P energy: -49.083 bonds (distance) P-C4' energy: -44.556 flat angles C4'-P-C4' energy: -64.066 flat angles P-C4'-P energy: -44.399 tors. eta vs tors. theta energy: -80.538 Dist. restrs. and SS energy: 21.199 (S_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: 450 Temperature: 1.250000 Total energy: -946.144012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.144012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.992379 (E_RNA) where: Base-Base interactions energy: -702.482 where: short stacking energy: -264.516 Base-Backbone interact. energy: -0.504 local terms energy: -258.006935 where: bonds (distance) C4'-P energy: -44.396 bonds (distance) P-C4' energy: -40.877 flat angles C4'-P-C4' energy: -58.654 flat angles P-C4'-P energy: -38.449 tors. eta vs tors. theta energy: -75.631 Dist. restrs. and SS energy: 14.848 (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: 450 Temperature: 1.300000 Total energy: -858.154314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.154314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.789226 (E_RNA) where: Base-Base interactions energy: -636.925 where: short stacking energy: -245.294 Base-Backbone interact. energy: 1.060 local terms energy: -231.924341 where: bonds (distance) C4'-P energy: -42.462 bonds (distance) P-C4' energy: -38.038 flat angles C4'-P-C4' energy: -47.952 flat angles P-C4'-P energy: -33.403 tors. eta vs tors. theta energy: -70.070 Dist. restrs. and SS energy: 9.635 (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: 1 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -898.893892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.893892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.499357 (E_RNA) where: Base-Base interactions energy: -659.399 where: short stacking energy: -256.721 Base-Backbone interact. energy: -1.691 local terms energy: -252.409995 where: bonds (distance) C4'-P energy: -37.635 bonds (distance) P-C4' energy: -54.885 flat angles C4'-P-C4' energy: -48.711 flat angles P-C4'-P energy: -38.582 tors. eta vs tors. theta energy: -72.598 Dist. restrs. and SS energy: 14.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -1110.245302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.245302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.258000 (E_RNA) where: Base-Base interactions energy: -806.189 where: short stacking energy: -324.894 Base-Backbone interact. energy: -1.102 local terms energy: -325.966405 where: bonds (distance) C4'-P energy: -51.854 bonds (distance) P-C4' energy: -62.842 flat angles C4'-P-C4' energy: -65.493 flat angles P-C4'-P energy: -50.099 tors. eta vs tors. theta energy: -95.678 Dist. restrs. and SS energy: 23.013 (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: 451 Temperature: 0.950000 Total energy: -1104.647554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.647554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.167452 (E_RNA) where: Base-Base interactions energy: -801.153 where: short stacking energy: -318.873 Base-Backbone interact. energy: 0.306 local terms energy: -321.320552 where: bonds (distance) C4'-P energy: -51.435 bonds (distance) P-C4' energy: -62.732 flat angles C4'-P-C4' energy: -67.785 flat angles P-C4'-P energy: -44.245 tors. eta vs tors. theta energy: -95.123 Dist. restrs. and SS energy: 17.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -1087.961144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.961144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.727093 (E_RNA) where: Base-Base interactions energy: -785.180 where: short stacking energy: -312.652 Base-Backbone interact. energy: 0.589 local terms energy: -325.136369 where: bonds (distance) C4'-P energy: -61.537 bonds (distance) P-C4' energy: -59.274 flat angles C4'-P-C4' energy: -66.068 flat angles P-C4'-P energy: -45.543 tors. eta vs tors. theta energy: -92.714 Dist. restrs. and SS energy: 21.766 (S_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: 451 Temperature: 1.050000 Total energy: -1063.407805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.407805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.289029 (E_RNA) where: Base-Base interactions energy: -769.292 where: short stacking energy: -295.597 Base-Backbone interact. energy: -0.853 local terms energy: -311.144605 where: bonds (distance) C4'-P energy: -48.493 bonds (distance) P-C4' energy: -57.614 flat angles C4'-P-C4' energy: -68.219 flat angles P-C4'-P energy: -44.440 tors. eta vs tors. theta energy: -92.379 Dist. restrs. and SS energy: 17.881 (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: 9 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -1013.621048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.621048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.534090 (E_RNA) where: Base-Base interactions energy: -737.954 where: short stacking energy: -288.527 Base-Backbone interact. energy: -1.471 local terms energy: -289.109930 where: bonds (distance) C4'-P energy: -51.848 bonds (distance) P-C4' energy: -55.372 flat angles C4'-P-C4' energy: -57.640 flat angles P-C4'-P energy: -45.858 tors. eta vs tors. theta energy: -78.392 Dist. restrs. and SS energy: 14.913 (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: 451 Temperature: 1.150000 Total energy: -1005.433154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.433154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.228641 (E_RNA) where: Base-Base interactions energy: -725.848 where: short stacking energy: -298.537 Base-Backbone interact. energy: 4.873 local terms energy: -301.252952 where: bonds (distance) C4'-P energy: -49.937 bonds (distance) P-C4' energy: -56.095 flat angles C4'-P-C4' energy: -57.759 flat angles P-C4'-P energy: -48.520 tors. eta vs tors. theta energy: -88.942 Dist. restrs. and SS energy: 16.795 (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: 10 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -972.872209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.872209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.905726 (E_RNA) where: Base-Base interactions energy: -687.957 where: short stacking energy: -270.085 Base-Backbone interact. energy: -0.708 local terms energy: -298.240454 where: bonds (distance) C4'-P energy: -57.487 bonds (distance) P-C4' energy: -49.813 flat angles C4'-P-C4' energy: -65.882 flat angles P-C4'-P energy: -42.213 tors. eta vs tors. theta energy: -82.846 Dist. restrs. and SS energy: 14.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -1013.420121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.420121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.318202 (E_RNA) where: Base-Base interactions energy: -761.641 where: short stacking energy: -301.788 Base-Backbone interact. energy: 1.216 local terms energy: -267.893593 where: bonds (distance) C4'-P energy: -56.021 bonds (distance) P-C4' energy: -37.624 flat angles C4'-P-C4' energy: -56.712 flat angles P-C4'-P energy: -30.803 tors. eta vs tors. theta energy: -86.733 Dist. restrs. and SS energy: 14.898 (S_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: 451 Temperature: 1.300000 Total energy: -892.543877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.543877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.000001 (E_RNA) where: Base-Base interactions energy: -664.470 where: short stacking energy: -257.059 Base-Backbone interact. energy: 0.714 local terms energy: -246.243920 where: bonds (distance) C4'-P energy: -43.240 bonds (distance) P-C4' energy: -34.221 flat angles C4'-P-C4' energy: -55.586 flat angles P-C4'-P energy: -35.626 tors. eta vs tors. theta energy: -77.572 Dist. restrs. and SS energy: 17.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -916.046811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.046811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.935270 (E_RNA) where: Base-Base interactions energy: -680.400 where: short stacking energy: -278.463 Base-Backbone interact. energy: -2.634 local terms energy: -242.900484 where: bonds (distance) C4'-P energy: -43.617 bonds (distance) P-C4' energy: -55.156 flat angles C4'-P-C4' energy: -41.373 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -76.362 Dist. restrs. and SS energy: 9.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -1132.399925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.399925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.610067 (E_RNA) where: Base-Base interactions energy: -818.884 where: short stacking energy: -338.525 Base-Backbone interact. energy: -1.915 local terms energy: -327.811166 where: bonds (distance) C4'-P energy: -62.270 bonds (distance) P-C4' energy: -57.581 flat angles C4'-P-C4' energy: -66.434 flat angles P-C4'-P energy: -45.957 tors. eta vs tors. theta energy: -95.570 Dist. restrs. and SS energy: 16.210 (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: 3 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -1101.948010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.948010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.639376 (E_RNA) where: Base-Base interactions energy: -790.797 where: short stacking energy: -330.101 Base-Backbone interact. energy: -0.928 local terms energy: -328.914873 where: bonds (distance) C4'-P energy: -61.742 bonds (distance) P-C4' energy: -63.882 flat angles C4'-P-C4' energy: -67.244 flat angles P-C4'-P energy: -44.099 tors. eta vs tors. theta energy: -91.948 Dist. restrs. and SS energy: 18.691 (S_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: 452 Temperature: 1.000000 Total energy: -1073.535434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.535434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.687123 (E_RNA) where: Base-Base interactions energy: -784.124 where: short stacking energy: -314.770 Base-Backbone interact. energy: 1.352 local terms energy: -308.915083 where: bonds (distance) C4'-P energy: -53.016 bonds (distance) P-C4' energy: -59.165 flat angles C4'-P-C4' energy: -59.327 flat angles P-C4'-P energy: -47.348 tors. eta vs tors. theta energy: -90.060 Dist. restrs. and SS energy: 18.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -1072.370483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.370483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.050601 (E_RNA) where: Base-Base interactions energy: -782.650 where: short stacking energy: -318.919 Base-Backbone interact. energy: 4.168 local terms energy: -315.568879 where: bonds (distance) C4'-P energy: -59.799 bonds (distance) P-C4' energy: -51.697 flat angles C4'-P-C4' energy: -63.594 flat angles P-C4'-P energy: -48.268 tors. eta vs tors. theta energy: -92.210 Dist. restrs. and SS energy: 21.680 (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: 5 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -1031.416486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.416486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.169729 (E_RNA) where: Base-Base interactions energy: -750.435 where: short stacking energy: -290.793 Base-Backbone interact. energy: 5.207 local terms energy: -299.942108 where: bonds (distance) C4'-P energy: -61.384 bonds (distance) P-C4' energy: -53.907 flat angles C4'-P-C4' energy: -61.889 flat angles P-C4'-P energy: -41.214 tors. eta vs tors. theta energy: -81.548 Dist. restrs. and SS energy: 13.753 (S_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: 452 Temperature: 1.150000 Total energy: -1008.174708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.174708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.785349 (E_RNA) where: Base-Base interactions energy: -747.265 where: short stacking energy: -302.065 Base-Backbone interact. energy: 2.921 local terms energy: -281.441576 where: bonds (distance) C4'-P energy: -50.848 bonds (distance) P-C4' energy: -47.574 flat angles C4'-P-C4' energy: -57.667 flat angles P-C4'-P energy: -33.663 tors. eta vs tors. theta energy: -91.690 Dist. restrs. and SS energy: 17.611 (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: 7 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -1022.770239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.770239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.667026 (E_RNA) where: Base-Base interactions energy: -759.112 where: short stacking energy: -305.571 Base-Backbone interact. energy: 3.251 local terms energy: -282.806098 where: bonds (distance) C4'-P energy: -39.003 bonds (distance) P-C4' energy: -55.952 flat angles C4'-P-C4' energy: -62.410 flat angles P-C4'-P energy: -38.531 tors. eta vs tors. theta energy: -86.910 Dist. restrs. and SS energy: 15.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -973.925358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.925358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.413610 (E_RNA) where: Base-Base interactions energy: -707.019 where: short stacking energy: -278.003 Base-Backbone interact. energy: 6.890 local terms energy: -289.284667 where: bonds (distance) C4'-P energy: -44.884 bonds (distance) P-C4' energy: -57.753 flat angles C4'-P-C4' energy: -61.167 flat angles P-C4'-P energy: -44.348 tors. eta vs tors. theta energy: -81.132 Dist. restrs. and SS energy: 15.488 (S_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: 452 Temperature: 1.300000 Total energy: -933.723653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.723653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.531180 (E_RNA) where: Base-Base interactions energy: -698.507 where: short stacking energy: -288.178 Base-Backbone interact. energy: -0.469 local terms energy: -259.555600 where: bonds (distance) C4'-P energy: -44.148 bonds (distance) P-C4' energy: -41.606 flat angles C4'-P-C4' energy: -62.577 flat angles P-C4'-P energy: -36.679 tors. eta vs tors. theta energy: -74.545 Dist. restrs. and SS energy: 24.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -904.297385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.297385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.868103 (E_RNA) where: Base-Base interactions energy: -681.071 where: short stacking energy: -269.889 Base-Backbone interact. energy: 2.329 local terms energy: -241.125462 where: bonds (distance) C4'-P energy: -37.532 bonds (distance) P-C4' energy: -47.888 flat angles C4'-P-C4' energy: -50.199 flat angles P-C4'-P energy: -28.147 tors. eta vs tors. theta energy: -77.360 Dist. restrs. and SS energy: 15.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -1123.367783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.367783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.091660 (E_RNA) where: Base-Base interactions energy: -817.839 where: short stacking energy: -336.962 Base-Backbone interact. energy: -0.689 local terms energy: -319.563604 where: bonds (distance) C4'-P energy: -53.221 bonds (distance) P-C4' energy: -62.165 flat angles C4'-P-C4' energy: -68.264 flat angles P-C4'-P energy: -40.812 tors. eta vs tors. theta energy: -95.101 Dist. restrs. and SS energy: 14.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -1099.730649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.730649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.622546 (E_RNA) where: Base-Base interactions energy: -807.167 where: short stacking energy: -324.061 Base-Backbone interact. energy: -0.643 local terms energy: -312.812579 where: bonds (distance) C4'-P energy: -53.093 bonds (distance) P-C4' energy: -63.469 flat angles C4'-P-C4' energy: -60.442 flat angles P-C4'-P energy: -41.437 tors. eta vs tors. theta energy: -94.372 Dist. restrs. and SS energy: 20.892 (S_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: 453 Temperature: 1.000000 Total energy: -1087.906063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.906063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.277992 (E_RNA) where: Base-Base interactions energy: -787.706 where: short stacking energy: -321.660 Base-Backbone interact. energy: 0.708 local terms energy: -317.279826 where: bonds (distance) C4'-P energy: -58.659 bonds (distance) P-C4' energy: -50.279 flat angles C4'-P-C4' energy: -70.124 flat angles P-C4'-P energy: -49.476 tors. eta vs tors. theta energy: -88.741 Dist. restrs. and SS energy: 16.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -1065.499082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.499082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.581661 (E_RNA) where: Base-Base interactions energy: -763.772 where: short stacking energy: -303.816 Base-Backbone interact. energy: -0.492 local terms energy: -322.317911 where: bonds (distance) C4'-P energy: -55.748 bonds (distance) P-C4' energy: -61.406 flat angles C4'-P-C4' energy: -71.126 flat angles P-C4'-P energy: -46.030 tors. eta vs tors. theta energy: -88.008 Dist. restrs. and SS energy: 21.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -1052.813593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.813593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.724212 (E_RNA) where: Base-Base interactions energy: -764.703 where: short stacking energy: -307.258 Base-Backbone interact. energy: 5.250 local terms energy: -309.271490 where: bonds (distance) C4'-P energy: -54.714 bonds (distance) P-C4' energy: -53.162 flat angles C4'-P-C4' energy: -63.922 flat angles P-C4'-P energy: -46.021 tors. eta vs tors. theta energy: -91.452 Dist. restrs. and SS energy: 15.911 (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: 7 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -1027.524440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.524440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.658618 (E_RNA) where: Base-Base interactions energy: -755.974 where: short stacking energy: -308.104 Base-Backbone interact. energy: -2.174 local terms energy: -283.509980 where: bonds (distance) C4'-P energy: -52.720 bonds (distance) P-C4' energy: -48.959 flat angles C4'-P-C4' energy: -56.061 flat angles P-C4'-P energy: -37.053 tors. eta vs tors. theta energy: -88.717 Dist. restrs. and SS energy: 14.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -1001.719941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.719941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.007068 (E_RNA) where: Base-Base interactions energy: -740.021 where: short stacking energy: -302.005 Base-Backbone interact. energy: -0.299 local terms energy: -277.686905 where: bonds (distance) C4'-P energy: -46.068 bonds (distance) P-C4' energy: -42.400 flat angles C4'-P-C4' energy: -62.591 flat angles P-C4'-P energy: -40.277 tors. eta vs tors. theta energy: -86.351 Dist. restrs. and SS energy: 16.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -926.975894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.975894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.253629 (E_RNA) where: Base-Base interactions energy: -687.499 where: short stacking energy: -266.480 Base-Backbone interact. energy: 2.641 local terms energy: -261.396071 where: bonds (distance) C4'-P energy: -52.256 bonds (distance) P-C4' energy: -52.695 flat angles C4'-P-C4' energy: -48.703 flat angles P-C4'-P energy: -33.780 tors. eta vs tors. theta energy: -73.962 Dist. restrs. and SS energy: 19.278 (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: 4 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -930.469885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.469885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.929610 (E_RNA) where: Base-Base interactions energy: -695.210 where: short stacking energy: -264.753 Base-Backbone interact. energy: -0.452 local terms energy: -251.267914 where: bonds (distance) C4'-P energy: -46.034 bonds (distance) P-C4' energy: -48.935 flat angles C4'-P-C4' energy: -54.039 flat angles P-C4'-P energy: -22.338 tors. eta vs tors. theta energy: -79.923 Dist. restrs. and SS energy: 16.460 (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: 1 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -918.789376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.789376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.332471 (E_RNA) where: Base-Base interactions energy: -687.679 where: short stacking energy: -278.768 Base-Backbone interact. energy: -2.398 local terms energy: -244.254985 where: bonds (distance) C4'-P energy: -43.929 bonds (distance) P-C4' energy: -46.375 flat angles C4'-P-C4' energy: -43.741 flat angles P-C4'-P energy: -30.992 tors. eta vs tors. theta energy: -79.218 Dist. restrs. and SS energy: 15.543 (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: 3 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -1114.180402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.180402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.929252 (E_RNA) where: Base-Base interactions energy: -816.956 where: short stacking energy: -325.825 Base-Backbone interact. energy: 6.756 local terms energy: -323.729590 where: bonds (distance) C4'-P energy: -62.604 bonds (distance) P-C4' energy: -52.000 flat angles C4'-P-C4' energy: -65.923 flat angles P-C4'-P energy: -45.575 tors. eta vs tors. theta energy: -97.627 Dist. restrs. and SS energy: 19.749 (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: 8 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -1097.191965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.191965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.492418 (E_RNA) where: Base-Base interactions energy: -796.362 where: short stacking energy: -321.246 Base-Backbone interact. energy: -1.432 local terms energy: -315.697882 where: bonds (distance) C4'-P energy: -61.907 bonds (distance) P-C4' energy: -55.611 flat angles C4'-P-C4' energy: -57.834 flat angles P-C4'-P energy: -42.746 tors. eta vs tors. theta energy: -97.599 Dist. restrs. and SS energy: 16.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -1088.508501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.508501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.727835 (E_RNA) where: Base-Base interactions energy: -799.453 where: short stacking energy: -323.465 Base-Backbone interact. energy: 0.699 local terms energy: -308.974342 where: bonds (distance) C4'-P energy: -53.107 bonds (distance) P-C4' energy: -58.519 flat angles C4'-P-C4' energy: -60.353 flat angles P-C4'-P energy: -46.759 tors. eta vs tors. theta energy: -90.237 Dist. restrs. and SS energy: 19.219 (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: 6 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -1056.680300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.680300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.482773 (E_RNA) where: Base-Base interactions energy: -791.203 where: short stacking energy: -315.890 Base-Backbone interact. energy: 1.950 local terms energy: -283.229583 where: bonds (distance) C4'-P energy: -47.797 bonds (distance) P-C4' energy: -47.677 flat angles C4'-P-C4' energy: -63.411 flat angles P-C4'-P energy: -32.224 tors. eta vs tors. theta energy: -92.121 Dist. restrs. and SS energy: 15.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -1057.299629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.299629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.189791 (E_RNA) where: Base-Base interactions energy: -773.771 where: short stacking energy: -322.505 Base-Backbone interact. energy: 4.025 local terms energy: -305.444236 where: bonds (distance) C4'-P energy: -52.980 bonds (distance) P-C4' energy: -52.969 flat angles C4'-P-C4' energy: -58.163 flat angles P-C4'-P energy: -49.013 tors. eta vs tors. theta energy: -92.320 Dist. restrs. and SS energy: 17.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -1020.410344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.410344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.028978 (E_RNA) where: Base-Base interactions energy: -756.949 where: short stacking energy: -303.311 Base-Backbone interact. energy: -1.098 local terms energy: -276.981607 where: bonds (distance) C4'-P energy: -46.634 bonds (distance) P-C4' energy: -54.691 flat angles C4'-P-C4' energy: -55.162 flat angles P-C4'-P energy: -35.808 tors. eta vs tors. theta energy: -84.687 Dist. restrs. and SS energy: 14.619 (S_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: 454 Temperature: 1.200000 Total energy: -1004.115097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.115097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.170251 (E_RNA) where: Base-Base interactions energy: -742.900 where: short stacking energy: -296.239 Base-Backbone interact. energy: -0.858 local terms energy: -275.411917 where: bonds (distance) C4'-P energy: -50.145 bonds (distance) P-C4' energy: -37.999 flat angles C4'-P-C4' energy: -60.126 flat angles P-C4'-P energy: -40.065 tors. eta vs tors. theta energy: -87.077 Dist. restrs. and SS energy: 15.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -953.946236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.946236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.294973 (E_RNA) where: Base-Base interactions energy: -707.108 where: short stacking energy: -289.434 Base-Backbone interact. energy: -0.535 local terms energy: -265.651872 where: bonds (distance) C4'-P energy: -56.031 bonds (distance) P-C4' energy: -49.959 flat angles C4'-P-C4' energy: -52.105 flat angles P-C4'-P energy: -31.653 tors. eta vs tors. theta energy: -75.905 Dist. restrs. and SS energy: 19.349 (S_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: 454 Temperature: 1.300000 Total energy: -980.737956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.737956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.797421 (E_RNA) where: Base-Base interactions energy: -729.963 where: short stacking energy: -286.137 Base-Backbone interact. energy: -0.538 local terms energy: -273.296349 where: bonds (distance) C4'-P energy: -54.726 bonds (distance) P-C4' energy: -46.268 flat angles C4'-P-C4' energy: -60.351 flat angles P-C4'-P energy: -26.035 tors. eta vs tors. theta energy: -85.917 Dist. restrs. and SS energy: 23.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -924.655193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.655193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.389711 (E_RNA) where: Base-Base interactions energy: -687.202 where: short stacking energy: -269.818 Base-Backbone interact. energy: -1.232 local terms energy: -250.955387 where: bonds (distance) C4'-P energy: -43.633 bonds (distance) P-C4' energy: -48.443 flat angles C4'-P-C4' energy: -53.316 flat angles P-C4'-P energy: -28.720 tors. eta vs tors. theta energy: -76.843 Dist. restrs. and SS energy: 14.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -1119.810301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.810301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.624372 (E_RNA) where: Base-Base interactions energy: -815.463 where: short stacking energy: -333.683 Base-Backbone interact. energy: 0.249 local terms energy: -326.410088 where: bonds (distance) C4'-P energy: -55.200 bonds (distance) P-C4' energy: -51.381 flat angles C4'-P-C4' energy: -68.895 flat angles P-C4'-P energy: -50.736 tors. eta vs tors. theta energy: -100.199 Dist. restrs. and SS energy: 21.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -1112.268379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.268379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.002898 (E_RNA) where: Base-Base interactions energy: -802.566 where: short stacking energy: -328.830 Base-Backbone interact. energy: 0.761 local terms energy: -330.197599 where: bonds (distance) C4'-P energy: -56.468 bonds (distance) P-C4' energy: -54.939 flat angles C4'-P-C4' energy: -72.788 flat angles P-C4'-P energy: -49.944 tors. eta vs tors. theta energy: -96.059 Dist. restrs. and SS energy: 19.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -1091.427790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.427790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.348545 (E_RNA) where: Base-Base interactions energy: -799.553 where: short stacking energy: -317.487 Base-Backbone interact. energy: 3.943 local terms energy: -311.738682 where: bonds (distance) C4'-P energy: -57.562 bonds (distance) P-C4' energy: -50.301 flat angles C4'-P-C4' energy: -63.493 flat angles P-C4'-P energy: -44.925 tors. eta vs tors. theta energy: -95.458 Dist. restrs. and SS energy: 15.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -1053.432282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.432282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.391794 (E_RNA) where: Base-Base interactions energy: -762.354 where: short stacking energy: -297.897 Base-Backbone interact. energy: 3.919 local terms energy: -305.956735 where: bonds (distance) C4'-P energy: -51.618 bonds (distance) P-C4' energy: -54.247 flat angles C4'-P-C4' energy: -62.739 flat angles P-C4'-P energy: -45.266 tors. eta vs tors. theta energy: -92.088 Dist. restrs. and SS energy: 10.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -1058.302162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.302162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.061016 (E_RNA) where: Base-Base interactions energy: -775.299 where: short stacking energy: -310.865 Base-Backbone interact. energy: -1.457 local terms energy: -297.305411 where: bonds (distance) C4'-P energy: -47.787 bonds (distance) P-C4' energy: -50.437 flat angles C4'-P-C4' energy: -66.747 flat angles P-C4'-P energy: -45.211 tors. eta vs tors. theta energy: -87.123 Dist. restrs. and SS energy: 15.759 (S_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: 455 Temperature: 1.150000 Total energy: -1026.694780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.694780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.823239 (E_RNA) where: Base-Base interactions energy: -750.591 where: short stacking energy: -292.658 Base-Backbone interact. energy: -1.176 local terms energy: -291.056893 where: bonds (distance) C4'-P energy: -47.508 bonds (distance) P-C4' energy: -59.881 flat angles C4'-P-C4' energy: -57.852 flat angles P-C4'-P energy: -40.857 tors. eta vs tors. theta energy: -84.959 Dist. restrs. and SS energy: 16.128 (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: 7 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -1014.155282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.155282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.360936 (E_RNA) where: Base-Base interactions energy: -737.050 where: short stacking energy: -284.343 Base-Backbone interact. energy: -1.318 local terms energy: -289.993609 where: bonds (distance) C4'-P energy: -50.539 bonds (distance) P-C4' energy: -50.784 flat angles C4'-P-C4' energy: -59.650 flat angles P-C4'-P energy: -36.722 tors. eta vs tors. theta energy: -92.299 Dist. restrs. and SS energy: 14.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -953.717514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.717514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.654141 (E_RNA) where: Base-Base interactions energy: -706.201 where: short stacking energy: -276.653 Base-Backbone interact. energy: -0.583 local terms energy: -268.870762 where: bonds (distance) C4'-P energy: -43.899 bonds (distance) P-C4' energy: -45.418 flat angles C4'-P-C4' energy: -60.518 flat angles P-C4'-P energy: -39.542 tors. eta vs tors. theta energy: -79.494 Dist. restrs. and SS energy: 21.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -946.295395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.295395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.895863 (E_RNA) where: Base-Base interactions energy: -704.349 where: short stacking energy: -267.700 Base-Backbone interact. energy: 6.134 local terms energy: -268.680426 where: bonds (distance) C4'-P energy: -59.602 bonds (distance) P-C4' energy: -49.920 flat angles C4'-P-C4' energy: -56.214 flat angles P-C4'-P energy: -38.699 tors. eta vs tors. theta energy: -64.245 Dist. restrs. and SS energy: 20.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -887.776335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.776335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.437976 (E_RNA) where: Base-Base interactions energy: -646.642 where: short stacking energy: -259.400 Base-Backbone interact. energy: -1.257 local terms energy: -256.538581 where: bonds (distance) C4'-P energy: -50.715 bonds (distance) P-C4' energy: -50.649 flat angles C4'-P-C4' energy: -60.751 flat angles P-C4'-P energy: -23.658 tors. eta vs tors. theta energy: -70.766 Dist. restrs. and SS energy: 16.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -1121.022200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.022200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.383838 (E_RNA) where: Base-Base interactions energy: -826.948 where: short stacking energy: -327.463 Base-Backbone interact. energy: -1.897 local terms energy: -315.538186 where: bonds (distance) C4'-P energy: -53.659 bonds (distance) P-C4' energy: -51.542 flat angles C4'-P-C4' energy: -69.702 flat angles P-C4'-P energy: -45.111 tors. eta vs tors. theta energy: -95.523 Dist. restrs. and SS energy: 23.362 (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: 2 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -1105.605707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.605707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.520420 (E_RNA) where: Base-Base interactions energy: -800.191 where: short stacking energy: -335.603 Base-Backbone interact. energy: -0.742 local terms energy: -324.587346 where: bonds (distance) C4'-P energy: -51.977 bonds (distance) P-C4' energy: -58.095 flat angles C4'-P-C4' energy: -69.337 flat angles P-C4'-P energy: -51.962 tors. eta vs tors. theta energy: -93.217 Dist. restrs. and SS energy: 19.915 (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: 8 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -1075.187067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.187067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.045714 (E_RNA) where: Base-Base interactions energy: -775.725 where: short stacking energy: -315.220 Base-Backbone interact. energy: 0.669 local terms energy: -314.989258 where: bonds (distance) C4'-P energy: -55.933 bonds (distance) P-C4' energy: -57.443 flat angles C4'-P-C4' energy: -60.575 flat angles P-C4'-P energy: -49.007 tors. eta vs tors. theta energy: -92.031 Dist. restrs. and SS energy: 14.859 (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: 5 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -1066.814426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.814426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.363061 (E_RNA) where: Base-Base interactions energy: -778.228 where: short stacking energy: -307.213 Base-Backbone interact. energy: 5.164 local terms energy: -309.299449 where: bonds (distance) C4'-P energy: -57.148 bonds (distance) P-C4' energy: -51.633 flat angles C4'-P-C4' energy: -65.900 flat angles P-C4'-P energy: -44.527 tors. eta vs tors. theta energy: -90.090 Dist. restrs. and SS energy: 15.549 (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: 9 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -1041.158925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.158925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.201700 (E_RNA) where: Base-Base interactions energy: -749.584 where: short stacking energy: -306.831 Base-Backbone interact. energy: 0.167 local terms energy: -306.784638 where: bonds (distance) C4'-P energy: -51.661 bonds (distance) P-C4' energy: -56.825 flat angles C4'-P-C4' energy: -57.630 flat angles P-C4'-P energy: -46.597 tors. eta vs tors. theta energy: -94.071 Dist. restrs. and SS energy: 15.043 (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: 6 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -1014.883343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.883343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.117971 (E_RNA) where: Base-Base interactions energy: -758.296 where: short stacking energy: -294.789 Base-Backbone interact. energy: -2.302 local terms energy: -269.520510 where: bonds (distance) C4'-P energy: -55.559 bonds (distance) P-C4' energy: -41.246 flat angles C4'-P-C4' energy: -54.555 flat angles P-C4'-P energy: -38.893 tors. eta vs tors. theta energy: -79.269 Dist. restrs. and SS energy: 15.235 (S_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: 456 Temperature: 1.200000 Total energy: -1003.013325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.013325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.868746 (E_RNA) where: Base-Base interactions energy: -747.095 where: short stacking energy: -308.607 Base-Backbone interact. energy: 3.785 local terms energy: -275.558484 where: bonds (distance) C4'-P energy: -45.096 bonds (distance) P-C4' energy: -44.513 flat angles C4'-P-C4' energy: -62.277 flat angles P-C4'-P energy: -36.381 tors. eta vs tors. theta energy: -87.292 Dist. restrs. and SS energy: 15.855 (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: 456 Temperature: 1.250000 Total energy: -968.440330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.440330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.293578 (E_RNA) where: Base-Base interactions energy: -705.781 where: short stacking energy: -277.299 Base-Backbone interact. energy: -0.566 local terms energy: -282.946148 where: bonds (distance) C4'-P energy: -56.501 bonds (distance) P-C4' energy: -47.042 flat angles C4'-P-C4' energy: -56.756 flat angles P-C4'-P energy: -35.167 tors. eta vs tors. theta energy: -87.480 Dist. restrs. and SS energy: 20.853 (S_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: 456 Temperature: 1.300000 Total energy: -902.569692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.569692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.595320 (E_RNA) where: Base-Base interactions energy: -693.549 where: short stacking energy: -291.044 Base-Backbone interact. energy: 3.696 local terms energy: -234.742140 where: bonds (distance) C4'-P energy: -53.157 bonds (distance) P-C4' energy: -36.892 flat angles C4'-P-C4' energy: -42.465 flat angles P-C4'-P energy: -33.036 tors. eta vs tors. theta energy: -69.192 Dist. restrs. and SS energy: 22.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -869.810532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.810532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.370584 (E_RNA) where: Base-Base interactions energy: -649.881 where: short stacking energy: -251.870 Base-Backbone interact. energy: -0.712 local terms energy: -233.778440 where: bonds (distance) C4'-P energy: -47.295 bonds (distance) P-C4' energy: -33.284 flat angles C4'-P-C4' energy: -57.065 flat angles P-C4'-P energy: -27.861 tors. eta vs tors. theta energy: -68.272 Dist. restrs. and SS energy: 14.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -1113.654027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.654027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.194790 (E_RNA) where: Base-Base interactions energy: -815.021 where: short stacking energy: -327.872 Base-Backbone interact. energy: -0.764 local terms energy: -319.409241 where: bonds (distance) C4'-P energy: -60.231 bonds (distance) P-C4' energy: -52.032 flat angles C4'-P-C4' energy: -65.580 flat angles P-C4'-P energy: -42.994 tors. eta vs tors. theta energy: -98.574 Dist. restrs. and SS energy: 21.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -1111.435907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.435907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.708060 (E_RNA) where: Base-Base interactions energy: -817.199 where: short stacking energy: -319.189 Base-Backbone interact. energy: 5.192 local terms energy: -321.701424 where: bonds (distance) C4'-P energy: -51.840 bonds (distance) P-C4' energy: -59.505 flat angles C4'-P-C4' energy: -68.073 flat angles P-C4'-P energy: -47.133 tors. eta vs tors. theta energy: -95.150 Dist. restrs. and SS energy: 22.272 (S_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: 457 Temperature: 1.000000 Total energy: -1068.592286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.592286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.843652 (E_RNA) where: Base-Base interactions energy: -779.570 where: short stacking energy: -301.286 Base-Backbone interact. energy: -0.621 local terms energy: -305.652233 where: bonds (distance) C4'-P energy: -57.474 bonds (distance) P-C4' energy: -52.385 flat angles C4'-P-C4' energy: -65.723 flat angles P-C4'-P energy: -44.273 tors. eta vs tors. theta energy: -85.797 Dist. restrs. and SS energy: 17.251 (S_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: 457 Temperature: 1.050000 Total energy: -1087.824792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.824792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.870434 (E_RNA) where: Base-Base interactions energy: -784.724 where: short stacking energy: -311.518 Base-Backbone interact. energy: -0.634 local terms energy: -318.512698 where: bonds (distance) C4'-P energy: -57.326 bonds (distance) P-C4' energy: -64.341 flat angles C4'-P-C4' energy: -58.725 flat angles P-C4'-P energy: -41.798 tors. eta vs tors. theta energy: -96.322 Dist. restrs. and SS energy: 16.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -1041.640934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.640934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.088068 (E_RNA) where: Base-Base interactions energy: -772.241 where: short stacking energy: -302.959 Base-Backbone interact. energy: 6.393 local terms energy: -292.239999 where: bonds (distance) C4'-P energy: -49.626 bonds (distance) P-C4' energy: -45.311 flat angles C4'-P-C4' energy: -66.956 flat angles P-C4'-P energy: -39.831 tors. eta vs tors. theta energy: -90.517 Dist. restrs. and SS energy: 16.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -1017.456198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.456198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.108934 (E_RNA) where: Base-Base interactions energy: -753.072 where: short stacking energy: -309.980 Base-Backbone interact. energy: -0.118 local terms energy: -279.918856 where: bonds (distance) C4'-P energy: -44.193 bonds (distance) P-C4' energy: -49.540 flat angles C4'-P-C4' energy: -59.627 flat angles P-C4'-P energy: -40.224 tors. eta vs tors. theta energy: -86.335 Dist. restrs. and SS energy: 15.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -1016.363950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.363950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.882031 (E_RNA) where: Base-Base interactions energy: -747.295 where: short stacking energy: -308.541 Base-Backbone interact. energy: -0.939 local terms energy: -282.647665 where: bonds (distance) C4'-P energy: -48.298 bonds (distance) P-C4' energy: -51.433 flat angles C4'-P-C4' energy: -58.463 flat angles P-C4'-P energy: -36.681 tors. eta vs tors. theta energy: -87.773 Dist. restrs. and SS energy: 14.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -970.857999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.857999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.928530 (E_RNA) where: Base-Base interactions energy: -724.030 where: short stacking energy: -299.002 Base-Backbone interact. energy: 0.976 local terms energy: -269.874180 where: bonds (distance) C4'-P energy: -43.912 bonds (distance) P-C4' energy: -41.356 flat angles C4'-P-C4' energy: -57.313 flat angles P-C4'-P energy: -38.706 tors. eta vs tors. theta energy: -88.587 Dist. restrs. and SS energy: 22.071 (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: 10 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -912.983875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.983875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.121484 (E_RNA) where: Base-Base interactions energy: -697.254 where: short stacking energy: -266.333 Base-Backbone interact. energy: 6.115 local terms energy: -243.982401 where: bonds (distance) C4'-P energy: -31.857 bonds (distance) P-C4' energy: -51.455 flat angles C4'-P-C4' energy: -47.725 flat angles P-C4'-P energy: -40.617 tors. eta vs tors. theta energy: -72.328 Dist. restrs. and SS energy: 22.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -891.855075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.855075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.537795 (E_RNA) where: Base-Base interactions energy: -665.823 where: short stacking energy: -258.356 Base-Backbone interact. energy: 0.422 local terms energy: -243.136470 where: bonds (distance) C4'-P energy: -44.735 bonds (distance) P-C4' energy: -31.666 flat angles C4'-P-C4' energy: -55.322 flat angles P-C4'-P energy: -35.551 tors. eta vs tors. theta energy: -75.862 Dist. restrs. and SS energy: 16.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -1118.793770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.793770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.675655 (E_RNA) where: Base-Base interactions energy: -830.547 where: short stacking energy: -328.412 Base-Backbone interact. energy: 5.695 local terms energy: -316.824141 where: bonds (distance) C4'-P energy: -59.297 bonds (distance) P-C4' energy: -61.578 flat angles C4'-P-C4' energy: -59.775 flat angles P-C4'-P energy: -39.455 tors. eta vs tors. theta energy: -96.719 Dist. restrs. and SS energy: 22.882 (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: 3 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -1095.402840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.402840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.856765 (E_RNA) where: Base-Base interactions energy: -809.043 where: short stacking energy: -328.271 Base-Backbone interact. energy: -1.420 local terms energy: -305.393912 where: bonds (distance) C4'-P energy: -54.795 bonds (distance) P-C4' energy: -52.591 flat angles C4'-P-C4' energy: -64.823 flat angles P-C4'-P energy: -37.116 tors. eta vs tors. theta energy: -96.068 Dist. restrs. and SS energy: 20.454 (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: 8 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -1089.623659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.623659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.814407 (E_RNA) where: Base-Base interactions energy: -799.145 where: short stacking energy: -316.275 Base-Backbone interact. energy: -0.577 local terms energy: -304.092672 where: bonds (distance) C4'-P energy: -47.309 bonds (distance) P-C4' energy: -47.935 flat angles C4'-P-C4' energy: -67.969 flat angles P-C4'-P energy: -46.061 tors. eta vs tors. theta energy: -94.819 Dist. restrs. and SS energy: 14.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -1071.893712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.893712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.156567 (E_RNA) where: Base-Base interactions energy: -776.082 where: short stacking energy: -316.157 Base-Backbone interact. energy: 0.765 local terms energy: -312.839849 where: bonds (distance) C4'-P energy: -61.143 bonds (distance) P-C4' energy: -53.540 flat angles C4'-P-C4' energy: -66.411 flat angles P-C4'-P energy: -42.102 tors. eta vs tors. theta energy: -89.642 Dist. restrs. and SS energy: 16.263 (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: 5 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -1049.793582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.793582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.618494 (E_RNA) where: Base-Base interactions energy: -762.145 where: short stacking energy: -311.439 Base-Backbone interact. energy: 4.608 local terms energy: -309.081233 where: bonds (distance) C4'-P energy: -50.864 bonds (distance) P-C4' energy: -54.464 flat angles C4'-P-C4' energy: -65.464 flat angles P-C4'-P energy: -44.631 tors. eta vs tors. theta energy: -93.658 Dist. restrs. and SS energy: 16.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -1021.216737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.216737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.033293 (E_RNA) where: Base-Base interactions energy: -737.976 where: short stacking energy: -294.920 Base-Backbone interact. energy: 0.034 local terms energy: -297.091722 where: bonds (distance) C4'-P energy: -54.045 bonds (distance) P-C4' energy: -46.604 flat angles C4'-P-C4' energy: -62.469 flat angles P-C4'-P energy: -41.543 tors. eta vs tors. theta energy: -92.431 Dist. restrs. and SS energy: 13.817 (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: 6 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -973.587679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.587679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.730128 (E_RNA) where: Base-Base interactions energy: -719.686 where: short stacking energy: -269.542 Base-Backbone interact. energy: -2.586 local terms energy: -268.457553 where: bonds (distance) C4'-P energy: -43.261 bonds (distance) P-C4' energy: -52.238 flat angles C4'-P-C4' energy: -52.981 flat angles P-C4'-P energy: -37.187 tors. eta vs tors. theta energy: -82.790 Dist. restrs. and SS energy: 17.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -966.341562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.341562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.177021 (E_RNA) where: Base-Base interactions energy: -719.531 where: short stacking energy: -290.119 Base-Backbone interact. energy: 8.456 local terms energy: -278.101296 where: bonds (distance) C4'-P energy: -49.791 bonds (distance) P-C4' energy: -45.867 flat angles C4'-P-C4' energy: -59.638 flat angles P-C4'-P energy: -36.809 tors. eta vs tors. theta energy: -85.997 Dist. restrs. and SS energy: 22.835 (S_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: 458 Temperature: 1.300000 Total energy: -923.590630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.590630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.011460 (E_RNA) where: Base-Base interactions energy: -668.497 where: short stacking energy: -257.020 Base-Backbone interact. energy: 3.507 local terms energy: -276.020909 where: bonds (distance) C4'-P energy: -44.236 bonds (distance) P-C4' energy: -56.310 flat angles C4'-P-C4' energy: -61.129 flat angles P-C4'-P energy: -39.241 tors. eta vs tors. theta energy: -75.105 Dist. restrs. and SS energy: 17.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -924.760530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.760530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.958749 (E_RNA) where: Base-Base interactions energy: -683.750 where: short stacking energy: -259.643 Base-Backbone interact. energy: -0.265 local terms energy: -255.943926 where: bonds (distance) C4'-P energy: -52.614 bonds (distance) P-C4' energy: -52.049 flat angles C4'-P-C4' energy: -53.626 flat angles P-C4'-P energy: -31.050 tors. eta vs tors. theta energy: -66.605 Dist. restrs. and SS energy: 15.198 (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: 2 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -1115.091776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.091776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.878033 (E_RNA) where: Base-Base interactions energy: -813.660 where: short stacking energy: -332.362 Base-Backbone interact. energy: 5.695 local terms energy: -324.913218 where: bonds (distance) C4'-P energy: -54.576 bonds (distance) P-C4' energy: -59.133 flat angles C4'-P-C4' energy: -69.708 flat angles P-C4'-P energy: -47.175 tors. eta vs tors. theta energy: -94.321 Dist. restrs. and SS energy: 17.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -1096.905000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.905000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.411987 (E_RNA) where: Base-Base interactions energy: -804.889 where: short stacking energy: -324.728 Base-Backbone interact. energy: -0.047 local terms energy: -312.475678 where: bonds (distance) C4'-P energy: -56.432 bonds (distance) P-C4' energy: -57.855 flat angles C4'-P-C4' energy: -63.037 flat angles P-C4'-P energy: -42.289 tors. eta vs tors. theta energy: -92.863 Dist. restrs. and SS energy: 20.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -1086.930474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.930474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.042005 (E_RNA) where: Base-Base interactions energy: -784.652 where: short stacking energy: -318.120 Base-Backbone interact. energy: 0.603 local terms energy: -318.992920 where: bonds (distance) C4'-P energy: -58.941 bonds (distance) P-C4' energy: -51.122 flat angles C4'-P-C4' energy: -68.725 flat angles P-C4'-P energy: -44.202 tors. eta vs tors. theta energy: -96.003 Dist. restrs. and SS energy: 16.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -1053.201579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.201579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.718621 (E_RNA) where: Base-Base interactions energy: -767.035 where: short stacking energy: -309.739 Base-Backbone interact. energy: 0.801 local terms energy: -303.484565 where: bonds (distance) C4'-P energy: -44.219 bonds (distance) P-C4' energy: -56.023 flat angles C4'-P-C4' energy: -69.302 flat angles P-C4'-P energy: -44.454 tors. eta vs tors. theta energy: -89.487 Dist. restrs. and SS energy: 16.517 (S_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: 459 Temperature: 1.100000 Total energy: -1045.062032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.062032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.932203 (E_RNA) where: Base-Base interactions energy: -760.257 where: short stacking energy: -313.134 Base-Backbone interact. energy: -1.979 local terms energy: -299.696742 where: bonds (distance) C4'-P energy: -52.354 bonds (distance) P-C4' energy: -49.986 flat angles C4'-P-C4' energy: -65.474 flat angles P-C4'-P energy: -41.778 tors. eta vs tors. theta energy: -90.104 Dist. restrs. and SS energy: 16.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -1024.940829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.940829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.707224 (E_RNA) where: Base-Base interactions energy: -762.428 where: short stacking energy: -298.042 Base-Backbone interact. energy: 6.934 local terms energy: -287.212990 where: bonds (distance) C4'-P energy: -39.363 bonds (distance) P-C4' energy: -45.014 flat angles C4'-P-C4' energy: -65.522 flat angles P-C4'-P energy: -43.835 tors. eta vs tors. theta energy: -93.479 Dist. restrs. and SS energy: 17.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -964.315464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.315464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.412605 (E_RNA) where: Base-Base interactions energy: -725.484 where: short stacking energy: -281.023 Base-Backbone interact. energy: -0.718 local terms energy: -253.210949 where: bonds (distance) C4'-P energy: -38.423 bonds (distance) P-C4' energy: -39.112 flat angles C4'-P-C4' energy: -48.713 flat angles P-C4'-P energy: -44.581 tors. eta vs tors. theta energy: -82.382 Dist. restrs. and SS energy: 15.097 (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: 4 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -984.868527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.868527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.053451 (E_RNA) where: Base-Base interactions energy: -709.505 where: short stacking energy: -294.555 Base-Backbone interact. energy: -0.397 local terms energy: -293.151308 where: bonds (distance) C4'-P energy: -49.677 bonds (distance) P-C4' energy: -51.061 flat angles C4'-P-C4' energy: -56.521 flat angles P-C4'-P energy: -46.122 tors. eta vs tors. theta energy: -89.770 Dist. restrs. and SS energy: 18.185 (S_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: 459 Temperature: 1.300000 Total energy: -921.508633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.508633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.430375 (E_RNA) where: Base-Base interactions energy: -690.084 where: short stacking energy: -254.674 Base-Backbone interact. energy: -1.607 local terms energy: -247.739880 where: bonds (distance) C4'-P energy: -44.401 bonds (distance) P-C4' energy: -45.234 flat angles C4'-P-C4' energy: -58.052 flat angles P-C4'-P energy: -28.919 tors. eta vs tors. theta energy: -71.135 Dist. restrs. and SS energy: 17.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -945.316224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.316224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.311919 (E_RNA) where: Base-Base interactions energy: -712.862 where: short stacking energy: -277.381 Base-Backbone interact. energy: -1.682 local terms energy: -246.768091 where: bonds (distance) C4'-P energy: -33.181 bonds (distance) P-C4' energy: -49.098 flat angles C4'-P-C4' energy: -52.605 flat angles P-C4'-P energy: -36.369 tors. eta vs tors. theta energy: -75.515 Dist. restrs. and SS energy: 15.996 (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: 2 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -1125.113870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.113870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.283985 (E_RNA) where: Base-Base interactions energy: -829.495 where: short stacking energy: -333.422 Base-Backbone interact. energy: 7.565 local terms energy: -323.354564 where: bonds (distance) C4'-P energy: -59.188 bonds (distance) P-C4' energy: -53.247 flat angles C4'-P-C4' energy: -68.745 flat angles P-C4'-P energy: -50.104 tors. eta vs tors. theta energy: -92.071 Dist. restrs. and SS energy: 20.170 (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: 3 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -1104.522122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.522122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.259325 (E_RNA) where: Base-Base interactions energy: -806.606 where: short stacking energy: -321.494 Base-Backbone interact. energy: 3.371 local terms energy: -322.023834 where: bonds (distance) C4'-P energy: -52.254 bonds (distance) P-C4' energy: -62.417 flat angles C4'-P-C4' energy: -61.587 flat angles P-C4'-P energy: -49.858 tors. eta vs tors. theta energy: -95.909 Dist. restrs. and SS energy: 20.737 (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: 460 Temperature: 1.000000 Total energy: -1077.876493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.876493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.715933 (E_RNA) where: Base-Base interactions energy: -780.097 where: short stacking energy: -314.776 Base-Backbone interact. energy: -0.383 local terms energy: -314.235878 where: bonds (distance) C4'-P energy: -56.708 bonds (distance) P-C4' energy: -52.743 flat angles C4'-P-C4' energy: -67.760 flat angles P-C4'-P energy: -42.528 tors. eta vs tors. theta energy: -94.497 Dist. restrs. and SS energy: 16.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -1037.551209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.551209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.953194 (E_RNA) where: Base-Base interactions energy: -755.202 where: short stacking energy: -308.350 Base-Backbone interact. energy: 5.258 local terms energy: -308.008978 where: bonds (distance) C4'-P energy: -59.017 bonds (distance) P-C4' energy: -58.498 flat angles C4'-P-C4' energy: -67.401 flat angles P-C4'-P energy: -37.837 tors. eta vs tors. theta energy: -85.256 Dist. restrs. and SS energy: 20.402 (S_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: 460 Temperature: 1.100000 Total energy: -1039.521700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.521700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.136929 (E_RNA) where: Base-Base interactions energy: -757.891 where: short stacking energy: -305.587 Base-Backbone interact. energy: 3.886 local terms energy: -298.132279 where: bonds (distance) C4'-P energy: -50.952 bonds (distance) P-C4' energy: -52.420 flat angles C4'-P-C4' energy: -57.889 flat angles P-C4'-P energy: -49.010 tors. eta vs tors. theta energy: -87.860 Dist. restrs. and SS energy: 12.615 (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: 460 Temperature: 1.150000 Total energy: -1019.916901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.916901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.330364 (E_RNA) where: Base-Base interactions energy: -770.053 where: short stacking energy: -320.359 Base-Backbone interact. energy: 1.052 local terms energy: -264.329240 where: bonds (distance) C4'-P energy: -49.536 bonds (distance) P-C4' energy: -34.583 flat angles C4'-P-C4' energy: -64.709 flat angles P-C4'-P energy: -32.209 tors. eta vs tors. theta energy: -83.292 Dist. restrs. and SS energy: 13.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -1015.308769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.308769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.493359 (E_RNA) where: Base-Base interactions energy: -755.388 where: short stacking energy: -289.777 Base-Backbone interact. energy: 0.431 local terms energy: -277.536089 where: bonds (distance) C4'-P energy: -46.849 bonds (distance) P-C4' energy: -45.725 flat angles C4'-P-C4' energy: -62.272 flat angles P-C4'-P energy: -39.614 tors. eta vs tors. theta energy: -83.076 Dist. restrs. and SS energy: 17.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -961.609852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.609852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.808571 (E_RNA) where: Base-Base interactions energy: -700.244 where: short stacking energy: -284.287 Base-Backbone interact. energy: -0.530 local terms energy: -278.033876 where: bonds (distance) C4'-P energy: -52.814 bonds (distance) P-C4' energy: -50.814 flat angles C4'-P-C4' energy: -58.593 flat angles P-C4'-P energy: -35.607 tors. eta vs tors. theta energy: -80.205 Dist. restrs. and SS energy: 17.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -960.938845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.938845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.995318 (E_RNA) where: Base-Base interactions energy: -717.180 where: short stacking energy: -277.100 Base-Backbone interact. energy: -0.610 local terms energy: -257.206091 where: bonds (distance) C4'-P energy: -43.935 bonds (distance) P-C4' energy: -56.039 flat angles C4'-P-C4' energy: -48.548 flat angles P-C4'-P energy: -28.410 tors. eta vs tors. theta energy: -80.274 Dist. restrs. and SS energy: 14.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -886.276372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.276372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.327519 (E_RNA) where: Base-Base interactions energy: -659.353 where: short stacking energy: -254.376 Base-Backbone interact. energy: 4.760 local terms energy: -252.734421 where: bonds (distance) C4'-P energy: -51.645 bonds (distance) P-C4' energy: -40.475 flat angles C4'-P-C4' energy: -51.608 flat angles P-C4'-P energy: -37.251 tors. eta vs tors. theta energy: -71.756 Dist. restrs. and SS energy: 21.051 (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: 2 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -1123.203604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.203604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.768631 (E_RNA) where: Base-Base interactions energy: -819.868 where: short stacking energy: -334.828 Base-Backbone interact. energy: -0.740 local terms energy: -323.161015 where: bonds (distance) C4'-P energy: -62.785 bonds (distance) P-C4' energy: -55.866 flat angles C4'-P-C4' energy: -59.717 flat angles P-C4'-P energy: -48.107 tors. eta vs tors. theta energy: -96.686 Dist. restrs. and SS energy: 20.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -1095.690692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.690692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.092297 (E_RNA) where: Base-Base interactions energy: -795.745 where: short stacking energy: -324.136 Base-Backbone interact. energy: -1.299 local terms energy: -320.048311 where: bonds (distance) C4'-P energy: -57.335 bonds (distance) P-C4' energy: -61.693 flat angles C4'-P-C4' energy: -60.980 flat angles P-C4'-P energy: -45.748 tors. eta vs tors. theta energy: -94.292 Dist. restrs. and SS energy: 21.402 (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: 8 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -1081.770686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.770686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.557226 (E_RNA) where: Base-Base interactions energy: -771.201 where: short stacking energy: -317.272 Base-Backbone interact. energy: 5.007 local terms energy: -330.362900 where: bonds (distance) C4'-P energy: -58.930 bonds (distance) P-C4' energy: -69.649 flat angles C4'-P-C4' energy: -68.279 flat angles P-C4'-P energy: -44.209 tors. eta vs tors. theta energy: -89.296 Dist. restrs. and SS energy: 14.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -1064.846851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.846851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.891770 (E_RNA) where: Base-Base interactions energy: -785.308 where: short stacking energy: -320.405 Base-Backbone interact. energy: 5.050 local terms energy: -299.633427 where: bonds (distance) C4'-P energy: -50.589 bonds (distance) P-C4' energy: -52.994 flat angles C4'-P-C4' energy: -65.617 flat angles P-C4'-P energy: -39.511 tors. eta vs tors. theta energy: -90.923 Dist. restrs. and SS energy: 15.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -1029.759846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.759846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.123353 (E_RNA) where: Base-Base interactions energy: -769.634 where: short stacking energy: -302.168 Base-Backbone interact. energy: 4.887 local terms energy: -280.376871 where: bonds (distance) C4'-P energy: -59.712 bonds (distance) P-C4' energy: -45.930 flat angles C4'-P-C4' energy: -48.515 flat angles P-C4'-P energy: -38.881 tors. eta vs tors. theta energy: -87.339 Dist. restrs. and SS energy: 15.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -1033.453896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.453896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.220740 (E_RNA) where: Base-Base interactions energy: -745.389 where: short stacking energy: -295.255 Base-Backbone interact. energy: -0.894 local terms energy: -309.937867 where: bonds (distance) C4'-P energy: -58.530 bonds (distance) P-C4' energy: -50.265 flat angles C4'-P-C4' energy: -61.349 flat angles P-C4'-P energy: -44.816 tors. eta vs tors. theta energy: -94.979 Dist. restrs. and SS energy: 22.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -1014.633227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.633227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.326651 (E_RNA) where: Base-Base interactions energy: -752.829 where: short stacking energy: -304.918 Base-Backbone interact. energy: 4.885 local terms energy: -284.382915 where: bonds (distance) C4'-P energy: -43.814 bonds (distance) P-C4' energy: -43.498 flat angles C4'-P-C4' energy: -59.562 flat angles P-C4'-P energy: -45.600 tors. eta vs tors. theta energy: -91.909 Dist. restrs. and SS energy: 17.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -970.748493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.748493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.443308 (E_RNA) where: Base-Base interactions energy: -728.635 where: short stacking energy: -296.061 Base-Backbone interact. energy: 4.260 local terms energy: -263.068626 where: bonds (distance) C4'-P energy: -46.388 bonds (distance) P-C4' energy: -33.649 flat angles C4'-P-C4' energy: -58.798 flat angles P-C4'-P energy: -45.219 tors. eta vs tors. theta energy: -79.015 Dist. restrs. and SS energy: 16.695 (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: 6 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -930.784836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.784836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.536237 (E_RNA) where: Base-Base interactions energy: -705.450 where: short stacking energy: -272.961 Base-Backbone interact. energy: -0.980 local terms energy: -239.106164 where: bonds (distance) C4'-P energy: -45.000 bonds (distance) P-C4' energy: -25.588 flat angles C4'-P-C4' energy: -53.042 flat angles P-C4'-P energy: -35.860 tors. eta vs tors. theta energy: -79.616 Dist. restrs. and SS energy: 14.751 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -866.264216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.264216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.737191 (E_RNA) where: Base-Base interactions energy: -668.501 where: short stacking energy: -260.850 Base-Backbone interact. energy: 4.569 local terms energy: -223.805821 where: bonds (distance) C4'-P energy: -49.031 bonds (distance) P-C4' energy: -45.766 flat angles C4'-P-C4' energy: -44.572 flat angles P-C4'-P energy: -24.300 tors. eta vs tors. theta energy: -60.137 Dist. restrs. and SS energy: 21.473 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -1109.621662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.621662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.713737 (E_RNA) where: Base-Base interactions energy: -805.012 where: short stacking energy: -335.892 Base-Backbone interact. energy: 5.279 local terms energy: -328.980046 where: bonds (distance) C4'-P energy: -53.793 bonds (distance) P-C4' energy: -60.675 flat angles C4'-P-C4' energy: -68.110 flat angles P-C4'-P energy: -47.816 tors. eta vs tors. theta energy: -98.587 Dist. restrs. and SS energy: 19.092 (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: 3 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -1096.397814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.397814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.401796 (E_RNA) where: Base-Base interactions energy: -801.186 where: short stacking energy: -314.224 Base-Backbone interact. energy: 5.593 local terms energy: -321.808362 where: bonds (distance) C4'-P energy: -56.351 bonds (distance) P-C4' energy: -65.532 flat angles C4'-P-C4' energy: -65.598 flat angles P-C4'-P energy: -45.096 tors. eta vs tors. theta energy: -89.231 Dist. restrs. and SS energy: 21.004 (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: 8 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -1071.246081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.246081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.774036 (E_RNA) where: Base-Base interactions energy: -804.938 where: short stacking energy: -316.555 Base-Backbone interact. energy: -1.387 local terms energy: -283.448480 where: bonds (distance) C4'-P energy: -54.339 bonds (distance) P-C4' energy: -51.705 flat angles C4'-P-C4' energy: -55.783 flat angles P-C4'-P energy: -36.341 tors. eta vs tors. theta energy: -85.280 Dist. restrs. and SS energy: 18.528 (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: 7 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -1069.693801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.693801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.306694 (E_RNA) where: Base-Base interactions energy: -784.439 where: short stacking energy: -314.702 Base-Backbone interact. energy: 5.024 local terms energy: -306.891585 where: bonds (distance) C4'-P energy: -51.129 bonds (distance) P-C4' energy: -56.757 flat angles C4'-P-C4' energy: -61.549 flat angles P-C4'-P energy: -45.328 tors. eta vs tors. theta energy: -92.128 Dist. restrs. and SS energy: 16.613 (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: 5 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -1047.059121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.059121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.123045 (E_RNA) where: Base-Base interactions energy: -772.398 where: short stacking energy: -312.799 Base-Backbone interact. energy: 4.151 local terms energy: -294.875604 where: bonds (distance) C4'-P energy: -48.071 bonds (distance) P-C4' energy: -49.601 flat angles C4'-P-C4' energy: -60.675 flat angles P-C4'-P energy: -44.712 tors. eta vs tors. theta energy: -91.815 Dist. restrs. and SS energy: 16.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -1016.318732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.318732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.516838 (E_RNA) where: Base-Base interactions energy: -756.890 where: short stacking energy: -296.200 Base-Backbone interact. energy: 4.973 local terms energy: -283.599048 where: bonds (distance) C4'-P energy: -48.300 bonds (distance) P-C4' energy: -38.205 flat angles C4'-P-C4' energy: -62.782 flat angles P-C4'-P energy: -46.878 tors. eta vs tors. theta energy: -87.433 Dist. restrs. and SS energy: 19.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -990.494666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.494666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.107621 (E_RNA) where: Base-Base interactions energy: -743.199 where: short stacking energy: -284.255 Base-Backbone interact. energy: -0.458 local terms energy: -263.450038 where: bonds (distance) C4'-P energy: -53.716 bonds (distance) P-C4' energy: -36.605 flat angles C4'-P-C4' energy: -53.378 flat angles P-C4'-P energy: -37.577 tors. eta vs tors. theta energy: -82.173 Dist. restrs. and SS energy: 16.613 (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: 9 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -964.131858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.131858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.049620 (E_RNA) where: Base-Base interactions energy: -717.082 where: short stacking energy: -283.617 Base-Backbone interact. energy: 0.231 local terms energy: -266.198035 where: bonds (distance) C4'-P energy: -52.479 bonds (distance) P-C4' energy: -46.294 flat angles C4'-P-C4' energy: -49.522 flat angles P-C4'-P energy: -35.405 tors. eta vs tors. theta energy: -82.500 Dist. restrs. and SS energy: 18.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -913.256871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.256871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.242150 (E_RNA) where: Base-Base interactions energy: -694.223 where: short stacking energy: -255.541 Base-Backbone interact. energy: 6.101 local terms energy: -241.120666 where: bonds (distance) C4'-P energy: -39.589 bonds (distance) P-C4' energy: -44.198 flat angles C4'-P-C4' energy: -55.810 flat angles P-C4'-P energy: -29.101 tors. eta vs tors. theta energy: -72.423 Dist. restrs. and SS energy: 15.985 (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: 6 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -921.275229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.275229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.194157 (E_RNA) where: Base-Base interactions energy: -699.144 where: short stacking energy: -263.385 Base-Backbone interact. energy: 1.072 local terms energy: -245.122370 where: bonds (distance) C4'-P energy: -44.795 bonds (distance) P-C4' energy: -42.862 flat angles C4'-P-C4' energy: -51.793 flat angles P-C4'-P energy: -35.535 tors. eta vs tors. theta energy: -70.137 Dist. restrs. and SS energy: 21.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -1115.617281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.617281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.393678 (E_RNA) where: Base-Base interactions energy: -827.098 where: short stacking energy: -333.357 Base-Backbone interact. energy: 5.659 local terms energy: -313.954604 where: bonds (distance) C4'-P energy: -52.905 bonds (distance) P-C4' energy: -50.023 flat angles C4'-P-C4' energy: -69.682 flat angles P-C4'-P energy: -50.635 tors. eta vs tors. theta energy: -90.710 Dist. restrs. and SS energy: 19.776 (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: 463 Temperature: 0.950000 Total energy: -1101.271357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.271357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.978445 (E_RNA) where: Base-Base interactions energy: -791.070 where: short stacking energy: -309.812 Base-Backbone interact. energy: 4.636 local terms energy: -332.544105 where: bonds (distance) C4'-P energy: -67.335 bonds (distance) P-C4' energy: -56.922 flat angles C4'-P-C4' energy: -67.915 flat angles P-C4'-P energy: -46.410 tors. eta vs tors. theta energy: -93.962 Dist. restrs. and SS energy: 17.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -1081.528521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.528521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.588805 (E_RNA) where: Base-Base interactions energy: -778.671 where: short stacking energy: -316.647 Base-Backbone interact. energy: 1.731 local terms energy: -321.647929 where: bonds (distance) C4'-P energy: -63.677 bonds (distance) P-C4' energy: -56.163 flat angles C4'-P-C4' energy: -66.751 flat angles P-C4'-P energy: -41.503 tors. eta vs tors. theta energy: -93.554 Dist. restrs. and SS energy: 17.060 (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: 5 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -1078.970071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.970071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.167490 (E_RNA) where: Base-Base interactions energy: -786.005 where: short stacking energy: -316.378 Base-Backbone interact. energy: 4.702 local terms energy: -311.864517 where: bonds (distance) C4'-P energy: -54.740 bonds (distance) P-C4' energy: -58.867 flat angles C4'-P-C4' energy: -61.754 flat angles P-C4'-P energy: -45.676 tors. eta vs tors. theta energy: -90.827 Dist. restrs. and SS energy: 14.197 (S_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: 463 Temperature: 1.100000 Total energy: -1038.212426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.212426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.338172 (E_RNA) where: Base-Base interactions energy: -755.981 where: short stacking energy: -303.802 Base-Backbone interact. energy: 5.141 local terms energy: -303.497538 where: bonds (distance) C4'-P energy: -54.008 bonds (distance) P-C4' energy: -56.864 flat angles C4'-P-C4' energy: -61.907 flat angles P-C4'-P energy: -43.010 tors. eta vs tors. theta energy: -87.708 Dist. restrs. and SS energy: 16.126 (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: 1 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -1043.214835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.214835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.982928 (E_RNA) where: Base-Base interactions energy: -764.629 where: short stacking energy: -299.051 Base-Backbone interact. energy: 2.841 local terms energy: -298.194158 where: bonds (distance) C4'-P energy: -56.437 bonds (distance) P-C4' energy: -52.153 flat angles C4'-P-C4' energy: -61.054 flat angles P-C4'-P energy: -36.306 tors. eta vs tors. theta energy: -92.244 Dist. restrs. and SS energy: 16.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -1008.316219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.316219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.831926 (E_RNA) where: Base-Base interactions energy: -756.027 where: short stacking energy: -290.273 Base-Backbone interact. energy: 1.263 local terms energy: -273.067683 where: bonds (distance) C4'-P energy: -32.543 bonds (distance) P-C4' energy: -52.572 flat angles C4'-P-C4' energy: -62.543 flat angles P-C4'-P energy: -47.218 tors. eta vs tors. theta energy: -78.192 Dist. restrs. and SS energy: 19.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -909.580625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.580625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.487432 (E_RNA) where: Base-Base interactions energy: -678.224 where: short stacking energy: -255.544 Base-Backbone interact. energy: 0.968 local terms energy: -250.231688 where: bonds (distance) C4'-P energy: -32.662 bonds (distance) P-C4' energy: -48.780 flat angles C4'-P-C4' energy: -56.558 flat angles P-C4'-P energy: -38.912 tors. eta vs tors. theta energy: -73.320 Dist. restrs. and SS energy: 17.907 (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: 9 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -945.077551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.077551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.069660 (E_RNA) where: Base-Base interactions energy: -710.456 where: short stacking energy: -285.925 Base-Backbone interact. energy: 4.470 local terms energy: -256.082842 where: bonds (distance) C4'-P energy: -37.017 bonds (distance) P-C4' energy: -43.228 flat angles C4'-P-C4' energy: -57.868 flat angles P-C4'-P energy: -32.440 tors. eta vs tors. theta energy: -85.530 Dist. restrs. and SS energy: 16.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -906.105838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.105838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.190999 (E_RNA) where: Base-Base interactions energy: -675.472 where: short stacking energy: -256.617 Base-Backbone interact. energy: -1.157 local terms energy: -245.562235 where: bonds (distance) C4'-P energy: -42.730 bonds (distance) P-C4' energy: -33.336 flat angles C4'-P-C4' energy: -58.676 flat angles P-C4'-P energy: -39.262 tors. eta vs tors. theta energy: -71.558 Dist. restrs. and SS energy: 16.085 (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: 3 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -1119.300798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.300798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.871504 (E_RNA) where: Base-Base interactions energy: -824.965 where: short stacking energy: -336.874 Base-Backbone interact. energy: 1.026 local terms energy: -316.932796 where: bonds (distance) C4'-P energy: -61.433 bonds (distance) P-C4' energy: -52.895 flat angles C4'-P-C4' energy: -65.182 flat angles P-C4'-P energy: -39.930 tors. eta vs tors. theta energy: -97.493 Dist. restrs. and SS energy: 21.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -1096.506407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.506407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.897331 (E_RNA) where: Base-Base interactions energy: -805.198 where: short stacking energy: -336.914 Base-Backbone interact. energy: -0.881 local terms energy: -310.818115 where: bonds (distance) C4'-P energy: -53.743 bonds (distance) P-C4' energy: -53.297 flat angles C4'-P-C4' energy: -63.756 flat angles P-C4'-P energy: -45.501 tors. eta vs tors. theta energy: -94.521 Dist. restrs. and SS energy: 20.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -1087.088450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.088450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.936095 (E_RNA) where: Base-Base interactions energy: -793.509 where: short stacking energy: -318.406 Base-Backbone interact. energy: 0.809 local terms energy: -311.236436 where: bonds (distance) C4'-P energy: -53.076 bonds (distance) P-C4' energy: -57.792 flat angles C4'-P-C4' energy: -66.122 flat angles P-C4'-P energy: -42.014 tors. eta vs tors. theta energy: -92.233 Dist. restrs. and SS energy: 16.848 (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: 8 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -1080.973609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.973609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.131050 (E_RNA) where: Base-Base interactions energy: -781.901 where: short stacking energy: -309.208 Base-Backbone interact. energy: -0.431 local terms energy: -311.799515 where: bonds (distance) C4'-P energy: -56.652 bonds (distance) P-C4' energy: -60.398 flat angles C4'-P-C4' energy: -59.758 flat angles P-C4'-P energy: -45.144 tors. eta vs tors. theta energy: -89.848 Dist. restrs. and SS energy: 13.157 (S_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: 464 Temperature: 1.100000 Total energy: -1021.618442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.618442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.908559 (E_RNA) where: Base-Base interactions energy: -734.800 where: short stacking energy: -295.195 Base-Backbone interact. energy: 0.975 local terms energy: -306.083825 where: bonds (distance) C4'-P energy: -56.162 bonds (distance) P-C4' energy: -52.627 flat angles C4'-P-C4' energy: -61.981 flat angles P-C4'-P energy: -44.747 tors. eta vs tors. theta energy: -90.567 Dist. restrs. and SS energy: 18.290 (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: 1 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -1032.634058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.634058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.814824 (E_RNA) where: Base-Base interactions energy: -760.892 where: short stacking energy: -313.151 Base-Backbone interact. energy: -1.568 local terms energy: -286.354159 where: bonds (distance) C4'-P energy: -52.869 bonds (distance) P-C4' energy: -43.430 flat angles C4'-P-C4' energy: -62.579 flat angles P-C4'-P energy: -36.972 tors. eta vs tors. theta energy: -90.505 Dist. restrs. and SS energy: 16.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -1013.977554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.977554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.803980 (E_RNA) where: Base-Base interactions energy: -751.364 where: short stacking energy: -303.056 Base-Backbone interact. energy: 3.123 local terms energy: -285.563289 where: bonds (distance) C4'-P energy: -47.086 bonds (distance) P-C4' energy: -53.515 flat angles C4'-P-C4' energy: -57.060 flat angles P-C4'-P energy: -36.078 tors. eta vs tors. theta energy: -91.825 Dist. restrs. and SS energy: 19.826 (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: 10 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -883.082841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.082841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.681557 (E_RNA) where: Base-Base interactions energy: -650.268 where: short stacking energy: -256.696 Base-Backbone interact. energy: 5.415 local terms energy: -253.828814 where: bonds (distance) C4'-P energy: -51.174 bonds (distance) P-C4' energy: -41.659 flat angles C4'-P-C4' energy: -56.630 flat angles P-C4'-P energy: -29.171 tors. eta vs tors. theta energy: -75.195 Dist. restrs. and SS energy: 15.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -930.268021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.268021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.127954 (E_RNA) where: Base-Base interactions energy: -691.391 where: short stacking energy: -265.550 Base-Backbone interact. energy: -0.052 local terms energy: -255.684485 where: bonds (distance) C4'-P energy: -35.016 bonds (distance) P-C4' energy: -50.360 flat angles C4'-P-C4' energy: -62.334 flat angles P-C4'-P energy: -35.179 tors. eta vs tors. theta energy: -72.795 Dist. restrs. and SS energy: 16.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -911.984644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.984644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.404387 (E_RNA) where: Base-Base interactions energy: -672.106 where: short stacking energy: -257.186 Base-Backbone interact. energy: -0.811 local terms energy: -252.486613 where: bonds (distance) C4'-P energy: -57.793 bonds (distance) P-C4' energy: -42.986 flat angles C4'-P-C4' energy: -52.957 flat angles P-C4'-P energy: -34.066 tors. eta vs tors. theta energy: -64.684 Dist. restrs. and SS energy: 13.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -1111.816057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.816057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.757883 (E_RNA) where: Base-Base interactions energy: -812.680 where: short stacking energy: -322.537 Base-Backbone interact. energy: -2.022 local terms energy: -320.055474 where: bonds (distance) C4'-P energy: -56.840 bonds (distance) P-C4' energy: -59.447 flat angles C4'-P-C4' energy: -66.903 flat angles P-C4'-P energy: -42.736 tors. eta vs tors. theta energy: -94.129 Dist. restrs. and SS energy: 22.942 (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: 5 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -1096.257772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.257772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.160295 (E_RNA) where: Base-Base interactions energy: -803.600 where: short stacking energy: -315.715 Base-Backbone interact. energy: 5.273 local terms energy: -314.833174 where: bonds (distance) C4'-P energy: -54.782 bonds (distance) P-C4' energy: -59.352 flat angles C4'-P-C4' energy: -65.809 flat angles P-C4'-P energy: -44.960 tors. eta vs tors. theta energy: -89.930 Dist. restrs. and SS energy: 16.903 (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: 2 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -1094.628341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.628341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.668865 (E_RNA) where: Base-Base interactions energy: -796.889 where: short stacking energy: -308.285 Base-Backbone interact. energy: 4.375 local terms energy: -321.155148 where: bonds (distance) C4'-P energy: -57.937 bonds (distance) P-C4' energy: -51.310 flat angles C4'-P-C4' energy: -70.190 flat angles P-C4'-P energy: -45.944 tors. eta vs tors. theta energy: -95.773 Dist. restrs. and SS energy: 19.041 (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: 7 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -1040.014776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.014776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.826469 (E_RNA) where: Base-Base interactions energy: -767.928 where: short stacking energy: -306.190 Base-Backbone interact. energy: -1.248 local terms energy: -284.649546 where: bonds (distance) C4'-P energy: -46.814 bonds (distance) P-C4' energy: -61.815 flat angles C4'-P-C4' energy: -51.726 flat angles P-C4'-P energy: -36.074 tors. eta vs tors. theta energy: -88.220 Dist. restrs. and SS energy: 13.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -1035.304013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.304013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.715324 (E_RNA) where: Base-Base interactions energy: -754.356 where: short stacking energy: -302.316 Base-Backbone interact. energy: -0.617 local terms energy: -295.741717 where: bonds (distance) C4'-P energy: -56.617 bonds (distance) P-C4' energy: -45.247 flat angles C4'-P-C4' energy: -62.858 flat angles P-C4'-P energy: -46.376 tors. eta vs tors. theta energy: -84.644 Dist. restrs. and SS energy: 15.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -1017.418610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.418610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.325128 (E_RNA) where: Base-Base interactions energy: -769.675 where: short stacking energy: -303.601 Base-Backbone interact. energy: 0.287 local terms energy: -266.936412 where: bonds (distance) C4'-P energy: -48.676 bonds (distance) P-C4' energy: -42.476 flat angles C4'-P-C4' energy: -51.165 flat angles P-C4'-P energy: -32.320 tors. eta vs tors. theta energy: -92.299 Dist. restrs. and SS energy: 18.907 (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: 1 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -1016.922177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.922177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.816309 (E_RNA) where: Base-Base interactions energy: -743.051 where: short stacking energy: -296.150 Base-Backbone interact. energy: -1.278 local terms energy: -289.486784 where: bonds (distance) C4'-P energy: -54.870 bonds (distance) P-C4' energy: -52.747 flat angles C4'-P-C4' energy: -52.131 flat angles P-C4'-P energy: -42.079 tors. eta vs tors. theta energy: -87.659 Dist. restrs. and SS energy: 16.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 9 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -959.963328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.963328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.629465 (E_RNA) where: Base-Base interactions energy: -687.783 where: short stacking energy: -284.189 Base-Backbone interact. energy: -0.931 local terms energy: -284.915561 where: bonds (distance) C4'-P energy: -51.265 bonds (distance) P-C4' energy: -56.354 flat angles C4'-P-C4' energy: -57.725 flat angles P-C4'-P energy: -42.458 tors. eta vs tors. theta energy: -77.113 Dist. restrs. and SS energy: 13.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -890.437522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.437522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.064011 (E_RNA) where: Base-Base interactions energy: -661.585 where: short stacking energy: -262.905 Base-Backbone interact. energy: 8.617 local terms energy: -257.095559 where: bonds (distance) C4'-P energy: -42.672 bonds (distance) P-C4' energy: -43.205 flat angles C4'-P-C4' energy: -51.944 flat angles P-C4'-P energy: -38.514 tors. eta vs tors. theta energy: -80.759 Dist. restrs. and SS energy: 19.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -907.456606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.456606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.992877 (E_RNA) where: Base-Base interactions energy: -688.421 where: short stacking energy: -250.457 Base-Backbone interact. energy: -1.792 local terms energy: -234.779610 where: bonds (distance) C4'-P energy: -47.421 bonds (distance) P-C4' energy: -38.582 flat angles C4'-P-C4' energy: -43.302 flat angles P-C4'-P energy: -37.699 tors. eta vs tors. theta energy: -67.775 Dist. restrs. and SS energy: 17.536 (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: 5 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -1110.109907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.109907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.104721 (E_RNA) where: Base-Base interactions energy: -800.623 where: short stacking energy: -315.585 Base-Backbone interact. energy: 4.966 local terms energy: -329.447278 where: bonds (distance) C4'-P energy: -68.205 bonds (distance) P-C4' energy: -51.122 flat angles C4'-P-C4' energy: -67.103 flat angles P-C4'-P energy: -45.072 tors. eta vs tors. theta energy: -97.945 Dist. restrs. and SS energy: 14.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -1114.073521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.073521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.026223 (E_RNA) where: Base-Base interactions energy: -821.355 where: short stacking energy: -343.593 Base-Backbone interact. energy: 0.519 local terms energy: -316.190127 where: bonds (distance) C4'-P energy: -50.967 bonds (distance) P-C4' energy: -56.347 flat angles C4'-P-C4' energy: -69.914 flat angles P-C4'-P energy: -46.473 tors. eta vs tors. theta energy: -92.488 Dist. restrs. and SS energy: 22.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -1084.057015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.057015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.195531 (E_RNA) where: Base-Base interactions energy: -802.438 where: short stacking energy: -322.644 Base-Backbone interact. energy: 9.306 local terms energy: -313.063747 where: bonds (distance) C4'-P energy: -50.160 bonds (distance) P-C4' energy: -52.801 flat angles C4'-P-C4' energy: -72.837 flat angles P-C4'-P energy: -38.741 tors. eta vs tors. theta energy: -98.525 Dist. restrs. and SS energy: 22.139 (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: 7 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -1052.145170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.145170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.684905 (E_RNA) where: Base-Base interactions energy: -779.168 where: short stacking energy: -310.938 Base-Backbone interact. energy: 5.584 local terms energy: -291.101040 where: bonds (distance) C4'-P energy: -55.972 bonds (distance) P-C4' energy: -51.828 flat angles C4'-P-C4' energy: -56.140 flat angles P-C4'-P energy: -34.787 tors. eta vs tors. theta energy: -92.374 Dist. restrs. and SS energy: 12.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -1052.852175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.852175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.917598 (E_RNA) where: Base-Base interactions energy: -769.087 where: short stacking energy: -316.238 Base-Backbone interact. energy: 0.421 local terms energy: -304.250809 where: bonds (distance) C4'-P energy: -47.717 bonds (distance) P-C4' energy: -61.004 flat angles C4'-P-C4' energy: -59.582 flat angles P-C4'-P energy: -42.757 tors. eta vs tors. theta energy: -93.191 Dist. restrs. and SS energy: 20.065 (S_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: 466 Temperature: 1.150000 Total energy: -1014.691532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.691532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.591553 (E_RNA) where: Base-Base interactions energy: -753.662 where: short stacking energy: -307.126 Base-Backbone interact. energy: 2.205 local terms energy: -275.134645 where: bonds (distance) C4'-P energy: -49.569 bonds (distance) P-C4' energy: -42.101 flat angles C4'-P-C4' energy: -59.524 flat angles P-C4'-P energy: -32.225 tors. eta vs tors. theta energy: -91.714 Dist. restrs. and SS energy: 11.900 (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: 1 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -1030.744733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.744733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.988086 (E_RNA) where: Base-Base interactions energy: -760.084 where: short stacking energy: -308.258 Base-Backbone interact. energy: 1.605 local terms energy: -288.509148 where: bonds (distance) C4'-P energy: -48.946 bonds (distance) P-C4' energy: -39.372 flat angles C4'-P-C4' energy: -62.743 flat angles P-C4'-P energy: -48.366 tors. eta vs tors. theta energy: -89.083 Dist. restrs. and SS energy: 16.243 (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: 9 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -978.283212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.283212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.190927 (E_RNA) where: Base-Base interactions energy: -714.929 where: short stacking energy: -282.396 Base-Backbone interact. energy: -0.982 local terms energy: -278.279922 where: bonds (distance) C4'-P energy: -43.138 bonds (distance) P-C4' energy: -39.843 flat angles C4'-P-C4' energy: -65.695 flat angles P-C4'-P energy: -37.441 tors. eta vs tors. theta energy: -92.162 Dist. restrs. and SS energy: 15.908 (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: 6 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -940.884101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.884101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.252251 (E_RNA) where: Base-Base interactions energy: -700.701 where: short stacking energy: -276.877 Base-Backbone interact. energy: 1.615 local terms energy: -257.166428 where: bonds (distance) C4'-P energy: -36.265 bonds (distance) P-C4' energy: -38.863 flat angles C4'-P-C4' energy: -54.339 flat angles P-C4'-P energy: -45.037 tors. eta vs tors. theta energy: -82.663 Dist. restrs. and SS energy: 15.368 (S_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: 466 Temperature: 1.350000 Total energy: -883.292368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.292368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.170743 (E_RNA) where: Base-Base interactions energy: -639.425 where: short stacking energy: -247.410 Base-Backbone interact. energy: 6.427 local terms energy: -268.172290 where: bonds (distance) C4'-P energy: -52.302 bonds (distance) P-C4' energy: -48.588 flat angles C4'-P-C4' energy: -60.270 flat angles P-C4'-P energy: -39.583 tors. eta vs tors. theta energy: -67.428 Dist. restrs. and SS energy: 17.878 (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: 5 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -1117.080910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.080910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.164778 (E_RNA) where: Base-Base interactions energy: -818.142 where: short stacking energy: -335.594 Base-Backbone interact. energy: 0.366 local terms energy: -314.388841 where: bonds (distance) C4'-P energy: -51.717 bonds (distance) P-C4' energy: -54.807 flat angles C4'-P-C4' energy: -71.485 flat angles P-C4'-P energy: -41.472 tors. eta vs tors. theta energy: -94.907 Dist. restrs. and SS energy: 15.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -1098.546149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.546149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.050960 (E_RNA) where: Base-Base interactions energy: -793.757 where: short stacking energy: -327.981 Base-Backbone interact. energy: 4.015 local terms energy: -329.309481 where: bonds (distance) C4'-P energy: -56.319 bonds (distance) P-C4' energy: -65.912 flat angles C4'-P-C4' energy: -63.979 flat angles P-C4'-P energy: -49.169 tors. eta vs tors. theta energy: -93.931 Dist. restrs. and SS energy: 20.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -1080.979727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.979727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.008575 (E_RNA) where: Base-Base interactions energy: -797.725 where: short stacking energy: -321.008 Base-Backbone interact. energy: -1.785 local terms energy: -301.498167 where: bonds (distance) C4'-P energy: -51.067 bonds (distance) P-C4' energy: -53.699 flat angles C4'-P-C4' energy: -64.902 flat angles P-C4'-P energy: -38.322 tors. eta vs tors. theta energy: -93.508 Dist. restrs. and SS energy: 20.029 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -1057.810499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.810499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.697361 (E_RNA) where: Base-Base interactions energy: -782.251 where: short stacking energy: -314.175 Base-Backbone interact. energy: 7.504 local terms energy: -297.949911 where: bonds (distance) C4'-P energy: -47.816 bonds (distance) P-C4' energy: -56.553 flat angles C4'-P-C4' energy: -62.338 flat angles P-C4'-P energy: -44.208 tors. eta vs tors. theta energy: -87.034 Dist. restrs. and SS energy: 14.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -1040.129045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.129045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.842923 (E_RNA) where: Base-Base interactions energy: -773.559 where: short stacking energy: -312.126 Base-Backbone interact. energy: -1.396 local terms energy: -285.888149 where: bonds (distance) C4'-P energy: -50.438 bonds (distance) P-C4' energy: -45.226 flat angles C4'-P-C4' energy: -64.167 flat angles P-C4'-P energy: -33.559 tors. eta vs tors. theta energy: -92.498 Dist. restrs. and SS energy: 20.714 (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: 1 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -1006.278850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.278850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.928124 (E_RNA) where: Base-Base interactions energy: -742.713 where: short stacking energy: -303.182 Base-Backbone interact. energy: -1.129 local terms energy: -280.086154 where: bonds (distance) C4'-P energy: -45.399 bonds (distance) P-C4' energy: -47.910 flat angles C4'-P-C4' energy: -67.189 flat angles P-C4'-P energy: -41.063 tors. eta vs tors. theta energy: -78.525 Dist. restrs. and SS energy: 17.649 (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: 8 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -1008.867833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.867833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.152246 (E_RNA) where: Base-Base interactions energy: -741.131 where: short stacking energy: -291.955 Base-Backbone interact. energy: 2.327 local terms energy: -283.348088 where: bonds (distance) C4'-P energy: -42.940 bonds (distance) P-C4' energy: -49.771 flat angles C4'-P-C4' energy: -64.363 flat angles P-C4'-P energy: -41.259 tors. eta vs tors. theta energy: -85.015 Dist. restrs. and SS energy: 13.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -979.169825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.169825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.847504 (E_RNA) where: Base-Base interactions energy: -720.080 where: short stacking energy: -284.198 Base-Backbone interact. energy: 3.431 local terms energy: -276.198157 where: bonds (distance) C4'-P energy: -49.398 bonds (distance) P-C4' energy: -50.416 flat angles C4'-P-C4' energy: -56.109 flat angles P-C4'-P energy: -37.228 tors. eta vs tors. theta energy: -83.047 Dist. restrs. and SS energy: 13.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -946.820645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.820645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.657092 (E_RNA) where: Base-Base interactions energy: -706.239 where: short stacking energy: -280.605 Base-Backbone interact. energy: 2.305 local terms energy: -258.723365 where: bonds (distance) C4'-P energy: -34.513 bonds (distance) P-C4' energy: -49.355 flat angles C4'-P-C4' energy: -59.209 flat angles P-C4'-P energy: -36.405 tors. eta vs tors. theta energy: -79.241 Dist. restrs. and SS energy: 15.836 (S_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: 467 Temperature: 1.350000 Total energy: -901.354508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.354508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.279334 (E_RNA) where: Base-Base interactions energy: -670.627 where: short stacking energy: -259.632 Base-Backbone interact. energy: 4.708 local terms energy: -256.359494 where: bonds (distance) C4'-P energy: -39.063 bonds (distance) P-C4' energy: -56.170 flat angles C4'-P-C4' energy: -51.260 flat angles P-C4'-P energy: -29.640 tors. eta vs tors. theta energy: -80.227 Dist. restrs. and SS energy: 20.925 (S_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: 468 Temperature: 0.900000 Total energy: -1125.976962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.976962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.904154 (E_RNA) where: Base-Base interactions energy: -825.435 where: short stacking energy: -334.365 Base-Backbone interact. energy: -1.682 local terms energy: -313.786688 where: bonds (distance) C4'-P energy: -59.798 bonds (distance) P-C4' energy: -48.887 flat angles C4'-P-C4' energy: -63.248 flat angles P-C4'-P energy: -45.401 tors. eta vs tors. theta energy: -96.453 Dist. restrs. and SS energy: 14.927 (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: 3 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -1085.774120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.774120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.594575 (E_RNA) where: Base-Base interactions energy: -801.640 where: short stacking energy: -318.285 Base-Backbone interact. energy: -0.469 local terms energy: -302.485941 where: bonds (distance) C4'-P energy: -37.795 bonds (distance) P-C4' energy: -55.472 flat angles C4'-P-C4' energy: -66.929 flat angles P-C4'-P energy: -48.352 tors. eta vs tors. theta energy: -93.938 Dist. restrs. and SS energy: 18.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -1078.652952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.652952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.290574 (E_RNA) where: Base-Base interactions energy: -795.851 where: short stacking energy: -323.488 Base-Backbone interact. energy: 5.362 local terms energy: -307.801679 where: bonds (distance) C4'-P energy: -54.901 bonds (distance) P-C4' energy: -56.365 flat angles C4'-P-C4' energy: -59.175 flat angles P-C4'-P energy: -42.814 tors. eta vs tors. theta energy: -94.547 Dist. restrs. and SS energy: 19.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -1066.372706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.372706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.070709 (E_RNA) where: Base-Base interactions energy: -770.204 where: short stacking energy: -306.672 Base-Backbone interact. energy: 3.967 local terms energy: -315.833412 where: bonds (distance) C4'-P energy: -52.966 bonds (distance) P-C4' energy: -63.315 flat angles C4'-P-C4' energy: -66.203 flat angles P-C4'-P energy: -40.822 tors. eta vs tors. theta energy: -92.527 Dist. restrs. and SS energy: 15.698 (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: 4 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -1027.374628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.374628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.784927 (E_RNA) where: Base-Base interactions energy: -747.654 where: short stacking energy: -301.483 Base-Backbone interact. energy: -0.433 local terms energy: -299.697368 where: bonds (distance) C4'-P energy: -48.781 bonds (distance) P-C4' energy: -57.279 flat angles C4'-P-C4' energy: -64.031 flat angles P-C4'-P energy: -39.983 tors. eta vs tors. theta energy: -89.624 Dist. restrs. and SS energy: 20.410 (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: 1 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -1041.100682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.100682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.529609 (E_RNA) where: Base-Base interactions energy: -775.226 where: short stacking energy: -313.322 Base-Backbone interact. energy: -0.074 local terms energy: -281.229643 where: bonds (distance) C4'-P energy: -48.417 bonds (distance) P-C4' energy: -54.955 flat angles C4'-P-C4' energy: -51.423 flat angles P-C4'-P energy: -36.973 tors. eta vs tors. theta energy: -89.461 Dist. restrs. and SS energy: 15.429 (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: 6 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -996.552125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.552125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.625947 (E_RNA) where: Base-Base interactions energy: -733.909 where: short stacking energy: -286.317 Base-Backbone interact. energy: -0.702 local terms energy: -278.014642 where: bonds (distance) C4'-P energy: -58.022 bonds (distance) P-C4' energy: -48.437 flat angles C4'-P-C4' energy: -54.819 flat angles P-C4'-P energy: -32.565 tors. eta vs tors. theta energy: -84.171 Dist. restrs. and SS energy: 16.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -966.946965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.946965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.814698 (E_RNA) where: Base-Base interactions energy: -714.960 where: short stacking energy: -277.693 Base-Backbone interact. energy: 0.919 local terms energy: -265.773403 where: bonds (distance) C4'-P energy: -49.135 bonds (distance) P-C4' energy: -53.620 flat angles C4'-P-C4' energy: -54.402 flat angles P-C4'-P energy: -24.092 tors. eta vs tors. theta energy: -84.525 Dist. restrs. and SS energy: 12.868 (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: 9 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -921.884384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.884384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.740987 (E_RNA) where: Base-Base interactions energy: -694.450 where: short stacking energy: -274.684 Base-Backbone interact. energy: 7.756 local terms energy: -251.047709 where: bonds (distance) C4'-P energy: -40.831 bonds (distance) P-C4' energy: -53.986 flat angles C4'-P-C4' energy: -52.315 flat angles P-C4'-P energy: -29.614 tors. eta vs tors. theta energy: -74.302 Dist. restrs. and SS energy: 15.857 (S_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: 468 Temperature: 1.350000 Total energy: -893.011244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.011244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.532601 (E_RNA) where: Base-Base interactions energy: -670.694 where: short stacking energy: -249.196 Base-Backbone interact. energy: 5.606 local terms energy: -248.444868 where: bonds (distance) C4'-P energy: -50.212 bonds (distance) P-C4' energy: -34.002 flat angles C4'-P-C4' energy: -57.559 flat angles P-C4'-P energy: -31.519 tors. eta vs tors. theta energy: -75.153 Dist. restrs. and SS energy: 20.521 (S_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: 469 Temperature: 0.900000 Total energy: -1128.087572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.087572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.160532 (E_RNA) where: Base-Base interactions energy: -817.257 where: short stacking energy: -326.372 Base-Backbone interact. energy: 1.315 local terms energy: -326.218112 where: bonds (distance) C4'-P energy: -60.098 bonds (distance) P-C4' energy: -58.361 flat angles C4'-P-C4' energy: -68.291 flat angles P-C4'-P energy: -45.943 tors. eta vs tors. theta energy: -93.526 Dist. restrs. and SS energy: 14.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -1094.730099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.730099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.010009 (E_RNA) where: Base-Base interactions energy: -794.141 where: short stacking energy: -318.944 Base-Backbone interact. energy: -2.305 local terms energy: -319.564484 where: bonds (distance) C4'-P energy: -51.576 bonds (distance) P-C4' energy: -60.254 flat angles C4'-P-C4' energy: -70.425 flat angles P-C4'-P energy: -42.554 tors. eta vs tors. theta energy: -94.756 Dist. restrs. and SS energy: 21.280 (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: 2 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -1092.112207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.112207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.535156 (E_RNA) where: Base-Base interactions energy: -796.898 where: short stacking energy: -309.842 Base-Backbone interact. energy: 4.176 local terms energy: -318.814087 where: bonds (distance) C4'-P energy: -54.391 bonds (distance) P-C4' energy: -57.621 flat angles C4'-P-C4' energy: -64.096 flat angles P-C4'-P energy: -51.386 tors. eta vs tors. theta energy: -91.320 Dist. restrs. and SS energy: 19.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -1067.488695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.488695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.900880 (E_RNA) where: Base-Base interactions energy: -768.592 where: short stacking energy: -312.446 Base-Backbone interact. energy: 0.210 local terms energy: -314.518911 where: bonds (distance) C4'-P energy: -58.947 bonds (distance) P-C4' energy: -49.038 flat angles C4'-P-C4' energy: -67.522 flat angles P-C4'-P energy: -48.138 tors. eta vs tors. theta energy: -90.873 Dist. restrs. and SS energy: 15.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -1011.569289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.569289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.001088 (E_RNA) where: Base-Base interactions energy: -746.360 where: short stacking energy: -288.117 Base-Backbone interact. energy: 2.195 local terms energy: -285.835918 where: bonds (distance) C4'-P energy: -50.150 bonds (distance) P-C4' energy: -51.781 flat angles C4'-P-C4' energy: -63.427 flat angles P-C4'-P energy: -34.583 tors. eta vs tors. theta energy: -85.893 Dist. restrs. and SS energy: 18.432 (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: 6 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -1015.110906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.110906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.378882 (E_RNA) where: Base-Base interactions energy: -746.203 where: short stacking energy: -294.596 Base-Backbone interact. energy: -0.837 local terms energy: -283.338739 where: bonds (distance) C4'-P energy: -50.742 bonds (distance) P-C4' energy: -51.017 flat angles C4'-P-C4' energy: -60.239 flat angles P-C4'-P energy: -34.067 tors. eta vs tors. theta energy: -87.274 Dist. restrs. and SS energy: 15.268 (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: 1 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -1009.049781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.049781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.355416 (E_RNA) where: Base-Base interactions energy: -745.686 where: short stacking energy: -301.533 Base-Backbone interact. energy: -0.569 local terms energy: -277.100933 where: bonds (distance) C4'-P energy: -55.931 bonds (distance) P-C4' energy: -39.294 flat angles C4'-P-C4' energy: -55.937 flat angles P-C4'-P energy: -45.107 tors. eta vs tors. theta energy: -80.833 Dist. restrs. and SS energy: 14.306 (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: 9 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -938.200704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.200704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.542555 (E_RNA) where: Base-Base interactions energy: -709.756 where: short stacking energy: -274.766 Base-Backbone interact. energy: 0.671 local terms energy: -246.457941 where: bonds (distance) C4'-P energy: -31.863 bonds (distance) P-C4' energy: -48.317 flat angles C4'-P-C4' energy: -49.911 flat angles P-C4'-P energy: -41.668 tors. eta vs tors. theta energy: -74.699 Dist. restrs. and SS energy: 17.342 (S_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: 469 Temperature: 1.300000 Total energy: -950.583862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.583862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.985082 (E_RNA) where: Base-Base interactions energy: -705.596 where: short stacking energy: -266.930 Base-Backbone interact. energy: -1.345 local terms energy: -258.043891 where: bonds (distance) C4'-P energy: -32.939 bonds (distance) P-C4' energy: -50.077 flat angles C4'-P-C4' energy: -57.697 flat angles P-C4'-P energy: -45.708 tors. eta vs tors. theta energy: -71.622 Dist. restrs. and SS energy: 14.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -914.749788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.749788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.028225 (E_RNA) where: Base-Base interactions energy: -701.393 where: short stacking energy: -263.604 Base-Backbone interact. energy: -0.649 local terms energy: -235.985732 where: bonds (distance) C4'-P energy: -40.665 bonds (distance) P-C4' energy: -42.857 flat angles C4'-P-C4' energy: -44.365 flat angles P-C4'-P energy: -28.803 tors. eta vs tors. theta energy: -79.295 Dist. restrs. and SS energy: 23.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -1129.190053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.190053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.789409 (E_RNA) where: Base-Base interactions energy: -812.340 where: short stacking energy: -333.847 Base-Backbone interact. energy: 0.604 local terms energy: -337.052919 where: bonds (distance) C4'-P energy: -55.255 bonds (distance) P-C4' energy: -65.412 flat angles C4'-P-C4' energy: -69.232 flat angles P-C4'-P energy: -47.490 tors. eta vs tors. theta energy: -99.664 Dist. restrs. and SS energy: 19.599 (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: 5 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -1124.555198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.555198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.518995 (E_RNA) where: Base-Base interactions energy: -820.873 where: short stacking energy: -332.750 Base-Backbone interact. energy: -2.682 local terms energy: -314.964135 where: bonds (distance) C4'-P energy: -58.337 bonds (distance) P-C4' energy: -55.964 flat angles C4'-P-C4' energy: -65.573 flat angles P-C4'-P energy: -40.883 tors. eta vs tors. theta energy: -94.207 Dist. restrs. and SS energy: 13.964 (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: 2 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -1079.905717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.905717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.792180 (E_RNA) where: Base-Base interactions energy: -801.547 where: short stacking energy: -316.259 Base-Backbone interact. energy: 5.019 local terms energy: -302.264319 where: bonds (distance) C4'-P energy: -51.303 bonds (distance) P-C4' energy: -54.185 flat angles C4'-P-C4' energy: -63.097 flat angles P-C4'-P energy: -44.695 tors. eta vs tors. theta energy: -88.985 Dist. restrs. and SS energy: 18.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -1059.575982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.575982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.248253 (E_RNA) where: Base-Base interactions energy: -769.404 where: short stacking energy: -309.430 Base-Backbone interact. energy: -1.011 local terms energy: -304.833414 where: bonds (distance) C4'-P energy: -49.907 bonds (distance) P-C4' energy: -60.450 flat angles C4'-P-C4' energy: -58.914 flat angles P-C4'-P energy: -41.237 tors. eta vs tors. theta energy: -94.326 Dist. restrs. and SS energy: 15.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -1043.982189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.982189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.566322 (E_RNA) where: Base-Base interactions energy: -771.507 where: short stacking energy: -305.954 Base-Backbone interact. energy: 1.215 local terms energy: -289.273820 where: bonds (distance) C4'-P energy: -51.172 bonds (distance) P-C4' energy: -44.010 flat angles C4'-P-C4' energy: -60.702 flat angles P-C4'-P energy: -43.889 tors. eta vs tors. theta energy: -89.500 Dist. restrs. and SS energy: 15.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -988.188188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.188188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.344513 (E_RNA) where: Base-Base interactions energy: -718.614 where: short stacking energy: -286.574 Base-Backbone interact. energy: 5.530 local terms energy: -295.261199 where: bonds (distance) C4'-P energy: -54.096 bonds (distance) P-C4' energy: -52.666 flat angles C4'-P-C4' energy: -61.632 flat angles P-C4'-P energy: -38.706 tors. eta vs tors. theta energy: -88.160 Dist. restrs. and SS energy: 20.156 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -1007.908190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.908190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.559503 (E_RNA) where: Base-Base interactions energy: -734.247 where: short stacking energy: -285.757 Base-Backbone interact. energy: -1.523 local terms energy: -288.789571 where: bonds (distance) C4'-P energy: -43.837 bonds (distance) P-C4' energy: -51.856 flat angles C4'-P-C4' energy: -66.287 flat angles P-C4'-P energy: -41.929 tors. eta vs tors. theta energy: -84.880 Dist. restrs. and SS energy: 16.651 (S_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: 470 Temperature: 1.250000 Total energy: -948.273534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.273534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.933738 (E_RNA) where: Base-Base interactions energy: -699.950 where: short stacking energy: -271.221 Base-Backbone interact. energy: -0.526 local terms energy: -262.457898 where: bonds (distance) C4'-P energy: -36.715 bonds (distance) P-C4' energy: -50.230 flat angles C4'-P-C4' energy: -65.520 flat angles P-C4'-P energy: -28.699 tors. eta vs tors. theta energy: -81.294 Dist. restrs. and SS energy: 14.660 (S_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: 470 Temperature: 1.300000 Total energy: -936.222063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.222063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.021582 (E_RNA) where: Base-Base interactions energy: -708.361 where: short stacking energy: -269.403 Base-Backbone interact. energy: 5.020 local terms energy: -249.680795 where: bonds (distance) C4'-P energy: -38.511 bonds (distance) P-C4' energy: -41.536 flat angles C4'-P-C4' energy: -54.762 flat angles P-C4'-P energy: -27.881 tors. eta vs tors. theta energy: -86.991 Dist. restrs. and SS energy: 16.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -944.022891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.022891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.289707 (E_RNA) where: Base-Base interactions energy: -701.028 where: short stacking energy: -273.139 Base-Backbone interact. energy: -0.387 local terms energy: -268.874427 where: bonds (distance) C4'-P energy: -40.741 bonds (distance) P-C4' energy: -55.722 flat angles C4'-P-C4' energy: -58.772 flat angles P-C4'-P energy: -31.687 tors. eta vs tors. theta energy: -81.953 Dist. restrs. and SS energy: 26.267 (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: 3 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -1114.741566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.741566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.816649 (E_RNA) where: Base-Base interactions energy: -808.194 where: short stacking energy: -323.854 Base-Backbone interact. energy: -0.441 local terms energy: -325.181562 where: bonds (distance) C4'-P energy: -57.172 bonds (distance) P-C4' energy: -62.470 flat angles C4'-P-C4' energy: -62.230 flat angles P-C4'-P energy: -45.496 tors. eta vs tors. theta energy: -97.813 Dist. restrs. and SS energy: 19.075 (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: 5 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -1101.045496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.045496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.564400 (E_RNA) where: Base-Base interactions energy: -808.094 where: short stacking energy: -327.994 Base-Backbone interact. energy: 3.553 local terms energy: -311.023728 where: bonds (distance) C4'-P energy: -55.640 bonds (distance) P-C4' energy: -54.994 flat angles C4'-P-C4' energy: -68.923 flat angles P-C4'-P energy: -34.899 tors. eta vs tors. theta energy: -96.569 Dist. restrs. and SS energy: 14.519 (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: 2 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -1081.346736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.346736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.743851 (E_RNA) where: Base-Base interactions energy: -804.885 where: short stacking energy: -329.359 Base-Backbone interact. energy: 3.310 local terms energy: -299.168515 where: bonds (distance) C4'-P energy: -55.214 bonds (distance) P-C4' energy: -46.310 flat angles C4'-P-C4' energy: -56.609 flat angles P-C4'-P energy: -45.732 tors. eta vs tors. theta energy: -95.303 Dist. restrs. and SS energy: 19.397 (S_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: 471 Temperature: 1.050000 Total energy: -1052.168870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.168870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.260194 (E_RNA) where: Base-Base interactions energy: -762.521 where: short stacking energy: -299.821 Base-Backbone interact. energy: 1.541 local terms energy: -306.280267 where: bonds (distance) C4'-P energy: -56.497 bonds (distance) P-C4' energy: -55.487 flat angles C4'-P-C4' energy: -63.614 flat angles P-C4'-P energy: -39.334 tors. eta vs tors. theta energy: -91.348 Dist. restrs. and SS energy: 15.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -1054.804512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.804512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.335165 (E_RNA) where: Base-Base interactions energy: -765.415 where: short stacking energy: -307.330 Base-Backbone interact. energy: -0.173 local terms energy: -304.747544 where: bonds (distance) C4'-P energy: -51.468 bonds (distance) P-C4' energy: -51.735 flat angles C4'-P-C4' energy: -65.537 flat angles P-C4'-P energy: -46.628 tors. eta vs tors. theta energy: -89.381 Dist. restrs. and SS energy: 15.531 (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: 1 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -1058.850520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.850520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.586261 (E_RNA) where: Base-Base interactions energy: -781.250 where: short stacking energy: -311.104 Base-Backbone interact. energy: 4.614 local terms energy: -299.950721 where: bonds (distance) C4'-P energy: -52.281 bonds (distance) P-C4' energy: -53.455 flat angles C4'-P-C4' energy: -65.863 flat angles P-C4'-P energy: -37.800 tors. eta vs tors. theta energy: -90.552 Dist. restrs. and SS energy: 17.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -1005.065739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.065739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.664434 (E_RNA) where: Base-Base interactions energy: -747.368 where: short stacking energy: -296.268 Base-Backbone interact. energy: 0.280 local terms energy: -275.576413 where: bonds (distance) C4'-P energy: -42.736 bonds (distance) P-C4' energy: -54.079 flat angles C4'-P-C4' energy: -48.981 flat angles P-C4'-P energy: -40.904 tors. eta vs tors. theta energy: -88.877 Dist. restrs. and SS energy: 17.599 (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: 8 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -944.907109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.907109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.668160 (E_RNA) where: Base-Base interactions energy: -701.569 where: short stacking energy: -262.475 Base-Backbone interact. energy: 0.472 local terms energy: -257.571734 where: bonds (distance) C4'-P energy: -43.736 bonds (distance) P-C4' energy: -45.962 flat angles C4'-P-C4' energy: -60.235 flat angles P-C4'-P energy: -37.428 tors. eta vs tors. theta energy: -70.211 Dist. restrs. and SS energy: 13.761 (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: 9 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -912.424039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.424039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.159713 (E_RNA) where: Base-Base interactions energy: -682.886 where: short stacking energy: -266.640 Base-Backbone interact. energy: 4.400 local terms energy: -250.673715 where: bonds (distance) C4'-P energy: -38.325 bonds (distance) P-C4' energy: -40.997 flat angles C4'-P-C4' energy: -60.534 flat angles P-C4'-P energy: -43.604 tors. eta vs tors. theta energy: -67.214 Dist. restrs. and SS energy: 16.736 (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: 471 Temperature: 1.350000 Total energy: -909.194608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.194608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.298229 (E_RNA) where: Base-Base interactions energy: -691.278 where: short stacking energy: -268.492 Base-Backbone interact. energy: 5.344 local terms energy: -247.364385 where: bonds (distance) C4'-P energy: -37.272 bonds (distance) P-C4' energy: -47.304 flat angles C4'-P-C4' energy: -51.115 flat angles P-C4'-P energy: -37.398 tors. eta vs tors. theta energy: -74.276 Dist. restrs. and SS energy: 24.104 (S_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: 472 Temperature: 0.900000 Total energy: -1123.213782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.213782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.640907 (E_RNA) where: Base-Base interactions energy: -815.442 where: short stacking energy: -338.887 Base-Backbone interact. energy: -0.811 local terms energy: -321.388204 where: bonds (distance) C4'-P energy: -61.365 bonds (distance) P-C4' energy: -54.516 flat angles C4'-P-C4' energy: -65.734 flat angles P-C4'-P energy: -45.510 tors. eta vs tors. theta energy: -94.263 Dist. restrs. and SS energy: 14.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -1106.612072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.612072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.916032 (E_RNA) where: Base-Base interactions energy: -796.237 where: short stacking energy: -322.520 Base-Backbone interact. energy: 0.417 local terms energy: -329.096162 where: bonds (distance) C4'-P energy: -61.678 bonds (distance) P-C4' energy: -56.336 flat angles C4'-P-C4' energy: -71.320 flat angles P-C4'-P energy: -43.343 tors. eta vs tors. theta energy: -96.420 Dist. restrs. and SS energy: 18.304 (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: 2 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -1080.555444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.555444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.790083 (E_RNA) where: Base-Base interactions energy: -780.755 where: short stacking energy: -324.740 Base-Backbone interact. energy: 1.648 local terms energy: -321.683314 where: bonds (distance) C4'-P energy: -57.426 bonds (distance) P-C4' energy: -58.018 flat angles C4'-P-C4' energy: -63.773 flat angles P-C4'-P energy: -51.121 tors. eta vs tors. theta energy: -91.344 Dist. restrs. and SS energy: 20.235 (S_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: 472 Temperature: 1.050000 Total energy: -1054.318870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.318870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.448546 (E_RNA) where: Base-Base interactions energy: -762.384 where: short stacking energy: -302.817 Base-Backbone interact. energy: -0.976 local terms energy: -304.088270 where: bonds (distance) C4'-P energy: -59.435 bonds (distance) P-C4' energy: -55.032 flat angles C4'-P-C4' energy: -60.277 flat angles P-C4'-P energy: -39.775 tors. eta vs tors. theta energy: -89.569 Dist. restrs. and SS energy: 13.130 (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: 1 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -1054.136907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.136907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.055752 (E_RNA) where: Base-Base interactions energy: -773.383 where: short stacking energy: -301.587 Base-Backbone interact. energy: -1.204 local terms energy: -294.469301 where: bonds (distance) C4'-P energy: -42.544 bonds (distance) P-C4' energy: -55.220 flat angles C4'-P-C4' energy: -65.005 flat angles P-C4'-P energy: -44.850 tors. eta vs tors. theta energy: -86.850 Dist. restrs. and SS energy: 14.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -1014.763349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.763349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.146287 (E_RNA) where: Base-Base interactions energy: -738.559 where: short stacking energy: -287.008 Base-Backbone interact. energy: 5.562 local terms energy: -295.149421 where: bonds (distance) C4'-P energy: -55.349 bonds (distance) P-C4' energy: -53.905 flat angles C4'-P-C4' energy: -55.761 flat angles P-C4'-P energy: -46.107 tors. eta vs tors. theta energy: -84.027 Dist. restrs. and SS energy: 13.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -992.518174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.518174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.082170 (E_RNA) where: Base-Base interactions energy: -745.188 where: short stacking energy: -306.436 Base-Backbone interact. energy: -0.679 local terms energy: -266.215577 where: bonds (distance) C4'-P energy: -45.048 bonds (distance) P-C4' energy: -42.696 flat angles C4'-P-C4' energy: -51.353 flat angles P-C4'-P energy: -35.019 tors. eta vs tors. theta energy: -92.099 Dist. restrs. and SS energy: 19.564 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -970.020250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.020250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.258771 (E_RNA) where: Base-Base interactions energy: -717.342 where: short stacking energy: -279.402 Base-Backbone interact. energy: 1.085 local terms energy: -264.001216 where: bonds (distance) C4'-P energy: -39.262 bonds (distance) P-C4' energy: -55.672 flat angles C4'-P-C4' energy: -54.894 flat angles P-C4'-P energy: -35.009 tors. eta vs tors. theta energy: -79.164 Dist. restrs. and SS energy: 10.239 (S_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: 472 Temperature: 1.300000 Total energy: -930.178673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.178673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.320008 (E_RNA) where: Base-Base interactions energy: -715.466 where: short stacking energy: -269.749 Base-Backbone interact. energy: 0.811 local terms energy: -235.664940 where: bonds (distance) C4'-P energy: -44.787 bonds (distance) P-C4' energy: -44.777 flat angles C4'-P-C4' energy: -52.621 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -67.587 Dist. restrs. and SS energy: 20.141 (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: 472 Temperature: 1.350000 Total energy: -922.338695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.338695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.872502 (E_RNA) where: Base-Base interactions energy: -689.310 where: short stacking energy: -269.076 Base-Backbone interact. energy: -0.034 local terms energy: -247.528318 where: bonds (distance) C4'-P energy: -35.502 bonds (distance) P-C4' energy: -39.109 flat angles C4'-P-C4' energy: -59.163 flat angles P-C4'-P energy: -27.394 tors. eta vs tors. theta energy: -86.360 Dist. restrs. and SS energy: 14.534 (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: 5 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -1105.807678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.807678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.010649 (E_RNA) where: Base-Base interactions energy: -795.832 where: short stacking energy: -314.328 Base-Backbone interact. energy: 0.648 local terms energy: -322.827408 where: bonds (distance) C4'-P energy: -57.199 bonds (distance) P-C4' energy: -62.420 flat angles C4'-P-C4' energy: -62.977 flat angles P-C4'-P energy: -44.118 tors. eta vs tors. theta energy: -96.113 Dist. restrs. and SS energy: 12.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -1102.302519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.302519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.121583 (E_RNA) where: Base-Base interactions energy: -810.622 where: short stacking energy: -323.684 Base-Backbone interact. energy: 0.620 local terms energy: -314.119631 where: bonds (distance) C4'-P energy: -56.369 bonds (distance) P-C4' energy: -53.934 flat angles C4'-P-C4' energy: -61.480 flat angles P-C4'-P energy: -47.031 tors. eta vs tors. theta energy: -95.306 Dist. restrs. and SS energy: 21.819 (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: 473 Temperature: 1.000000 Total energy: -1085.407447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.407447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.406567 (E_RNA) where: Base-Base interactions energy: -789.475 where: short stacking energy: -325.963 Base-Backbone interact. energy: 2.944 local terms energy: -318.875911 where: bonds (distance) C4'-P energy: -57.206 bonds (distance) P-C4' energy: -57.773 flat angles C4'-P-C4' energy: -62.030 flat angles P-C4'-P energy: -45.227 tors. eta vs tors. theta energy: -96.639 Dist. restrs. and SS energy: 19.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -1058.512117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.512117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.586471 (E_RNA) where: Base-Base interactions energy: -773.413 where: short stacking energy: -310.063 Base-Backbone interact. energy: 2.411 local terms energy: -299.584844 where: bonds (distance) C4'-P energy: -52.192 bonds (distance) P-C4' energy: -51.703 flat angles C4'-P-C4' energy: -65.481 flat angles P-C4'-P energy: -34.067 tors. eta vs tors. theta energy: -96.141 Dist. restrs. and SS energy: 12.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -1064.227715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.227715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.492107 (E_RNA) where: Base-Base interactions energy: -764.181 where: short stacking energy: -302.184 Base-Backbone interact. energy: 0.222 local terms energy: -315.533145 where: bonds (distance) C4'-P energy: -61.714 bonds (distance) P-C4' energy: -55.868 flat angles C4'-P-C4' energy: -67.013 flat angles P-C4'-P energy: -40.940 tors. eta vs tors. theta energy: -89.999 Dist. restrs. and SS energy: 15.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -997.239999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.239999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.052001 (E_RNA) where: Base-Base interactions energy: -725.099 where: short stacking energy: -292.599 Base-Backbone interact. energy: 4.485 local terms energy: -295.438452 where: bonds (distance) C4'-P energy: -47.620 bonds (distance) P-C4' energy: -59.546 flat angles C4'-P-C4' energy: -63.149 flat angles P-C4'-P energy: -44.547 tors. eta vs tors. theta energy: -80.576 Dist. restrs. and SS energy: 18.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -1021.391949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.391949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.469678 (E_RNA) where: Base-Base interactions energy: -751.750 where: short stacking energy: -301.854 Base-Backbone interact. energy: 0.305 local terms energy: -284.024403 where: bonds (distance) C4'-P energy: -55.135 bonds (distance) P-C4' energy: -41.648 flat angles C4'-P-C4' energy: -60.563 flat angles P-C4'-P energy: -36.254 tors. eta vs tors. theta energy: -90.425 Dist. restrs. and SS energy: 14.078 (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: 8 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -974.555452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.555452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.045765 (E_RNA) where: Base-Base interactions energy: -727.495 where: short stacking energy: -281.808 Base-Backbone interact. energy: 0.928 local terms energy: -265.478280 where: bonds (distance) C4'-P energy: -48.368 bonds (distance) P-C4' energy: -44.869 flat angles C4'-P-C4' energy: -57.585 flat angles P-C4'-P energy: -37.980 tors. eta vs tors. theta energy: -76.676 Dist. restrs. and SS energy: 17.490 (S_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: 473 Temperature: 1.300000 Total energy: -925.142746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.142746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.092438 (E_RNA) where: Base-Base interactions energy: -684.693 where: short stacking energy: -264.876 Base-Backbone interact. energy: -0.628 local terms energy: -259.771851 where: bonds (distance) C4'-P energy: -41.027 bonds (distance) P-C4' energy: -50.733 flat angles C4'-P-C4' energy: -56.573 flat angles P-C4'-P energy: -38.684 tors. eta vs tors. theta energy: -72.754 Dist. restrs. and SS energy: 19.950 (S_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: 473 Temperature: 1.350000 Total energy: -909.258106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.258106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.463114 (E_RNA) where: Base-Base interactions energy: -676.262 where: short stacking energy: -271.889 Base-Backbone interact. energy: -0.464 local terms energy: -245.736641 where: bonds (distance) C4'-P energy: -43.373 bonds (distance) P-C4' energy: -33.971 flat angles C4'-P-C4' energy: -48.856 flat angles P-C4'-P energy: -39.648 tors. eta vs tors. theta energy: -79.888 Dist. restrs. and SS energy: 13.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -1124.753003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.753003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.788522 (E_RNA) where: Base-Base interactions energy: -819.750 where: short stacking energy: -335.469 Base-Backbone interact. energy: -0.217 local terms energy: -320.820973 where: bonds (distance) C4'-P energy: -52.268 bonds (distance) P-C4' energy: -60.883 flat angles C4'-P-C4' energy: -69.336 flat angles P-C4'-P energy: -41.150 tors. eta vs tors. theta energy: -97.184 Dist. restrs. and SS energy: 16.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -1098.068160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.068160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.144369 (E_RNA) where: Base-Base interactions energy: -791.344 where: short stacking energy: -324.976 Base-Backbone interact. energy: 0.410 local terms energy: -326.210237 where: bonds (distance) C4'-P energy: -60.725 bonds (distance) P-C4' energy: -55.868 flat angles C4'-P-C4' energy: -68.718 flat angles P-C4'-P energy: -40.247 tors. eta vs tors. theta energy: -100.652 Dist. restrs. and SS energy: 19.076 (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: 6 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -1072.901647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.901647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.670331 (E_RNA) where: Base-Base interactions energy: -787.504 where: short stacking energy: -316.946 Base-Backbone interact. energy: -0.647 local terms energy: -298.519482 where: bonds (distance) C4'-P energy: -48.385 bonds (distance) P-C4' energy: -50.356 flat angles C4'-P-C4' energy: -66.432 flat angles P-C4'-P energy: -41.540 tors. eta vs tors. theta energy: -91.807 Dist. restrs. and SS energy: 13.769 (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: 3 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -1059.290826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.290826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.061918 (E_RNA) where: Base-Base interactions energy: -797.072 where: short stacking energy: -303.474 Base-Backbone interact. energy: 3.716 local terms energy: -283.706126 where: bonds (distance) C4'-P energy: -50.333 bonds (distance) P-C4' energy: -49.021 flat angles C4'-P-C4' energy: -59.579 flat angles P-C4'-P energy: -37.485 tors. eta vs tors. theta energy: -87.288 Dist. restrs. and SS energy: 17.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -1045.243768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.243768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.411373 (E_RNA) where: Base-Base interactions energy: -779.304 where: short stacking energy: -299.469 Base-Backbone interact. energy: 0.459 local terms energy: -280.566354 where: bonds (distance) C4'-P energy: -44.304 bonds (distance) P-C4' energy: -47.589 flat angles C4'-P-C4' energy: -62.552 flat angles P-C4'-P energy: -39.821 tors. eta vs tors. theta energy: -86.301 Dist. restrs. and SS energy: 14.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -1011.966339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.966339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.064955 (E_RNA) where: Base-Base interactions energy: -768.016 where: short stacking energy: -299.913 Base-Backbone interact. energy: 5.687 local terms energy: -272.736554 where: bonds (distance) C4'-P energy: -52.721 bonds (distance) P-C4' energy: -44.704 flat angles C4'-P-C4' energy: -53.351 flat angles P-C4'-P energy: -41.551 tors. eta vs tors. theta energy: -80.409 Dist. restrs. and SS energy: 23.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -1029.953427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.953427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.829404 (E_RNA) where: Base-Base interactions energy: -750.485 where: short stacking energy: -297.479 Base-Backbone interact. energy: -0.755 local terms energy: -295.589397 where: bonds (distance) C4'-P energy: -54.208 bonds (distance) P-C4' energy: -55.979 flat angles C4'-P-C4' energy: -58.921 flat angles P-C4'-P energy: -41.628 tors. eta vs tors. theta energy: -84.853 Dist. restrs. and SS energy: 16.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -971.997909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.997909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.595929 (E_RNA) where: Base-Base interactions energy: -724.602 where: short stacking energy: -281.329 Base-Backbone interact. energy: 6.190 local terms energy: -266.184132 where: bonds (distance) C4'-P energy: -32.230 bonds (distance) P-C4' energy: -38.854 flat angles C4'-P-C4' energy: -65.245 flat angles P-C4'-P energy: -42.159 tors. eta vs tors. theta energy: -87.696 Dist. restrs. and SS energy: 12.598 (S_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: 474 Temperature: 1.300000 Total energy: -935.128043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.128043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.610512 (E_RNA) where: Base-Base interactions energy: -697.435 where: short stacking energy: -265.632 Base-Backbone interact. energy: 5.117 local terms energy: -264.292358 where: bonds (distance) C4'-P energy: -48.442 bonds (distance) P-C4' energy: -49.438 flat angles C4'-P-C4' energy: -58.087 flat angles P-C4'-P energy: -34.528 tors. eta vs tors. theta energy: -73.798 Dist. restrs. and SS energy: 21.482 (S_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: 474 Temperature: 1.350000 Total energy: -917.929195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.929195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.102268 (E_RNA) where: Base-Base interactions energy: -710.399 where: short stacking energy: -273.644 Base-Backbone interact. energy: 4.853 local terms energy: -227.555550 where: bonds (distance) C4'-P energy: -30.439 bonds (distance) P-C4' energy: -32.313 flat angles C4'-P-C4' energy: -52.195 flat angles P-C4'-P energy: -37.605 tors. eta vs tors. theta energy: -75.003 Dist. restrs. and SS energy: 15.173 (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: 5 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -1125.573273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.573273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.301472 (E_RNA) where: Base-Base interactions energy: -814.637 where: short stacking energy: -331.356 Base-Backbone interact. energy: -1.125 local terms energy: -324.539334 where: bonds (distance) C4'-P energy: -60.876 bonds (distance) P-C4' energy: -49.185 flat angles C4'-P-C4' energy: -68.796 flat angles P-C4'-P energy: -47.939 tors. eta vs tors. theta energy: -97.743 Dist. restrs. and SS energy: 14.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -1095.493361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.493361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.599833 (E_RNA) where: Base-Base interactions energy: -779.672 where: short stacking energy: -312.658 Base-Backbone interact. energy: 0.006 local terms energy: -328.934438 where: bonds (distance) C4'-P energy: -60.688 bonds (distance) P-C4' energy: -63.209 flat angles C4'-P-C4' energy: -64.594 flat angles P-C4'-P energy: -46.553 tors. eta vs tors. theta energy: -93.890 Dist. restrs. and SS energy: 13.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -1081.446542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.446542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.417402 (E_RNA) where: Base-Base interactions energy: -791.554 where: short stacking energy: -317.903 Base-Backbone interact. energy: -1.164 local terms energy: -307.699234 where: bonds (distance) C4'-P energy: -56.314 bonds (distance) P-C4' energy: -56.185 flat angles C4'-P-C4' energy: -63.013 flat angles P-C4'-P energy: -42.246 tors. eta vs tors. theta energy: -89.941 Dist. restrs. and SS energy: 18.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -1069.474452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.474452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.676101 (E_RNA) where: Base-Base interactions energy: -773.486 where: short stacking energy: -305.592 Base-Backbone interact. energy: -0.122 local terms energy: -316.068142 where: bonds (distance) C4'-P energy: -55.190 bonds (distance) P-C4' energy: -56.134 flat angles C4'-P-C4' energy: -67.567 flat angles P-C4'-P energy: -41.862 tors. eta vs tors. theta energy: -95.316 Dist. restrs. and SS energy: 20.202 (S_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: 475 Temperature: 1.100000 Total energy: -1029.074298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.074298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.902716 (E_RNA) where: Base-Base interactions energy: -754.980 where: short stacking energy: -315.881 Base-Backbone interact. energy: -0.815 local terms energy: -288.107440 where: bonds (distance) C4'-P energy: -42.194 bonds (distance) P-C4' energy: -58.571 flat angles C4'-P-C4' energy: -57.625 flat angles P-C4'-P energy: -36.417 tors. eta vs tors. theta energy: -93.301 Dist. restrs. and SS energy: 14.828 (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: 4 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -1010.098993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.098993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.686137 (E_RNA) where: Base-Base interactions energy: -736.509 where: short stacking energy: -311.934 Base-Backbone interact. energy: 0.157 local terms energy: -294.333997 where: bonds (distance) C4'-P energy: -47.811 bonds (distance) P-C4' energy: -53.591 flat angles C4'-P-C4' energy: -63.753 flat angles P-C4'-P energy: -47.729 tors. eta vs tors. theta energy: -81.450 Dist. restrs. and SS energy: 20.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -1008.077239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.077239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.203941 (E_RNA) where: Base-Base interactions energy: -750.570 where: short stacking energy: -305.867 Base-Backbone interact. energy: -1.699 local terms energy: -272.935066 where: bonds (distance) C4'-P energy: -47.242 bonds (distance) P-C4' energy: -48.054 flat angles C4'-P-C4' energy: -59.293 flat angles P-C4'-P energy: -30.788 tors. eta vs tors. theta energy: -87.557 Dist. restrs. and SS energy: 17.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -970.905722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.905722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.081282 (E_RNA) where: Base-Base interactions energy: -729.649 where: short stacking energy: -291.151 Base-Backbone interact. energy: 8.659 local terms energy: -262.091383 where: bonds (distance) C4'-P energy: -35.668 bonds (distance) P-C4' energy: -59.305 flat angles C4'-P-C4' energy: -56.089 flat angles P-C4'-P energy: -28.600 tors. eta vs tors. theta energy: -82.430 Dist. restrs. and SS energy: 12.176 (S_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: 475 Temperature: 1.300000 Total energy: -920.569143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.569143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.104650 (E_RNA) where: Base-Base interactions energy: -660.897 where: short stacking energy: -264.226 Base-Backbone interact. energy: -0.785 local terms energy: -278.422842 where: bonds (distance) C4'-P energy: -50.327 bonds (distance) P-C4' energy: -46.427 flat angles C4'-P-C4' energy: -60.414 flat angles P-C4'-P energy: -42.827 tors. eta vs tors. theta energy: -78.428 Dist. restrs. and SS energy: 19.536 (S_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: 475 Temperature: 1.350000 Total energy: -914.400172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.400172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.400003 (E_RNA) where: Base-Base interactions energy: -670.658 where: short stacking energy: -273.131 Base-Backbone interact. energy: 5.765 local terms energy: -263.506907 where: bonds (distance) C4'-P energy: -43.825 bonds (distance) P-C4' energy: -47.312 flat angles C4'-P-C4' energy: -59.378 flat angles P-C4'-P energy: -33.996 tors. eta vs tors. theta energy: -78.996 Dist. restrs. and SS energy: 14.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -1120.149467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.149467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.217203 (E_RNA) where: Base-Base interactions energy: -815.282 where: short stacking energy: -330.648 Base-Backbone interact. energy: 1.949 local terms energy: -321.883879 where: bonds (distance) C4'-P energy: -60.758 bonds (distance) P-C4' energy: -56.272 flat angles C4'-P-C4' energy: -67.192 flat angles P-C4'-P energy: -44.911 tors. eta vs tors. theta energy: -92.750 Dist. restrs. and SS energy: 15.068 (S_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: 476 Temperature: 0.950000 Total energy: -1092.782232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.782232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.999651 (E_RNA) where: Base-Base interactions energy: -781.377 where: short stacking energy: -314.461 Base-Backbone interact. energy: -1.928 local terms energy: -325.694861 where: bonds (distance) C4'-P energy: -59.893 bonds (distance) P-C4' energy: -61.155 flat angles C4'-P-C4' energy: -64.957 flat angles P-C4'-P energy: -42.532 tors. eta vs tors. theta energy: -97.158 Dist. restrs. and SS energy: 16.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -1085.035349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.035349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.067428 (E_RNA) where: Base-Base interactions energy: -796.627 where: short stacking energy: -323.281 Base-Backbone interact. energy: 2.346 local terms energy: -309.786161 where: bonds (distance) C4'-P energy: -53.487 bonds (distance) P-C4' energy: -57.271 flat angles C4'-P-C4' energy: -64.593 flat angles P-C4'-P energy: -41.549 tors. eta vs tors. theta energy: -92.885 Dist. restrs. and SS energy: 19.032 (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: 476 Temperature: 1.050000 Total energy: -1050.165771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.165771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.634611 (E_RNA) where: Base-Base interactions energy: -762.898 where: short stacking energy: -313.842 Base-Backbone interact. energy: -1.231 local terms energy: -304.504809 where: bonds (distance) C4'-P energy: -44.788 bonds (distance) P-C4' energy: -54.147 flat angles C4'-P-C4' energy: -63.703 flat angles P-C4'-P energy: -50.308 tors. eta vs tors. theta energy: -91.558 Dist. restrs. and SS energy: 18.469 (S_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: 476 Temperature: 1.100000 Total energy: -1038.360056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.360056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.587993 (E_RNA) where: Base-Base interactions energy: -761.519 where: short stacking energy: -308.395 Base-Backbone interact. energy: 0.638 local terms energy: -292.706733 where: bonds (distance) C4'-P energy: -50.696 bonds (distance) P-C4' energy: -53.238 flat angles C4'-P-C4' energy: -64.763 flat angles P-C4'-P energy: -45.337 tors. eta vs tors. theta energy: -78.673 Dist. restrs. and SS energy: 15.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -1015.883122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.883122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.374598 (E_RNA) where: Base-Base interactions energy: -742.522 where: short stacking energy: -300.621 Base-Backbone interact. energy: 0.947 local terms energy: -294.799233 where: bonds (distance) C4'-P energy: -45.297 bonds (distance) P-C4' energy: -46.332 flat angles C4'-P-C4' energy: -63.251 flat angles P-C4'-P energy: -49.697 tors. eta vs tors. theta energy: -90.222 Dist. restrs. and SS energy: 20.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -998.390006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.390006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.383843 (E_RNA) where: Base-Base interactions energy: -734.226 where: short stacking energy: -281.029 Base-Backbone interact. energy: 5.470 local terms energy: -285.628212 where: bonds (distance) C4'-P energy: -52.043 bonds (distance) P-C4' energy: -52.234 flat angles C4'-P-C4' energy: -58.297 flat angles P-C4'-P energy: -39.078 tors. eta vs tors. theta energy: -83.976 Dist. restrs. and SS energy: 15.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -912.006903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.006903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.947882 (E_RNA) where: Base-Base interactions energy: -655.612 where: short stacking energy: -254.463 Base-Backbone interact. energy: 5.733 local terms energy: -276.069069 where: bonds (distance) C4'-P energy: -54.560 bonds (distance) P-C4' energy: -45.339 flat angles C4'-P-C4' energy: -64.585 flat angles P-C4'-P energy: -36.005 tors. eta vs tors. theta energy: -75.581 Dist. restrs. and SS energy: 13.941 (S_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: 476 Temperature: 1.300000 Total energy: -946.004153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.004153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.194914 (E_RNA) where: Base-Base interactions energy: -698.991 where: short stacking energy: -285.735 Base-Backbone interact. energy: 0.998 local terms energy: -265.202064 where: bonds (distance) C4'-P energy: -52.433 bonds (distance) P-C4' energy: -39.021 flat angles C4'-P-C4' energy: -51.294 flat angles P-C4'-P energy: -37.180 tors. eta vs tors. theta energy: -85.274 Dist. restrs. and SS energy: 17.191 (S_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: 476 Temperature: 1.350000 Total energy: -935.033751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.033751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.145302 (E_RNA) where: Base-Base interactions energy: -681.475 where: short stacking energy: -259.928 Base-Backbone interact. energy: 1.540 local terms energy: -268.210424 where: bonds (distance) C4'-P energy: -41.277 bonds (distance) P-C4' energy: -49.951 flat angles C4'-P-C4' energy: -62.318 flat angles P-C4'-P energy: -40.555 tors. eta vs tors. theta energy: -74.109 Dist. restrs. and SS energy: 13.112 (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: 6 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -1125.437309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.437309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.812607 (E_RNA) where: Base-Base interactions energy: -805.276 where: short stacking energy: -333.799 Base-Backbone interact. energy: -1.168 local terms energy: -333.369343 where: bonds (distance) C4'-P energy: -55.955 bonds (distance) P-C4' energy: -57.275 flat angles C4'-P-C4' energy: -69.961 flat angles P-C4'-P energy: -49.278 tors. eta vs tors. theta energy: -100.901 Dist. restrs. and SS energy: 14.375 (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: 3 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -1092.076134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.076134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.053301 (E_RNA) where: Base-Base interactions energy: -794.374 where: short stacking energy: -316.775 Base-Backbone interact. energy: 0.109 local terms energy: -318.787983 where: bonds (distance) C4'-P energy: -57.713 bonds (distance) P-C4' energy: -54.864 flat angles C4'-P-C4' energy: -63.875 flat angles P-C4'-P energy: -47.323 tors. eta vs tors. theta energy: -95.013 Dist. restrs. and SS energy: 20.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -1071.926398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.926398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.253258 (E_RNA) where: Base-Base interactions energy: -781.206 where: short stacking energy: -315.967 Base-Backbone interact. energy: 4.995 local terms energy: -310.042463 where: bonds (distance) C4'-P energy: -54.284 bonds (distance) P-C4' energy: -61.522 flat angles C4'-P-C4' energy: -64.159 flat angles P-C4'-P energy: -42.095 tors. eta vs tors. theta energy: -87.983 Dist. restrs. and SS energy: 14.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -1063.772988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.772988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.638331 (E_RNA) where: Base-Base interactions energy: -778.913 where: short stacking energy: -305.185 Base-Backbone interact. energy: 4.152 local terms energy: -307.876848 where: bonds (distance) C4'-P energy: -58.727 bonds (distance) P-C4' energy: -56.940 flat angles C4'-P-C4' energy: -61.750 flat angles P-C4'-P energy: -42.036 tors. eta vs tors. theta energy: -88.424 Dist. restrs. and SS energy: 18.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -1019.289254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.289254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.241141 (E_RNA) where: Base-Base interactions energy: -754.133 where: short stacking energy: -300.431 Base-Backbone interact. energy: -1.462 local terms energy: -280.646698 where: bonds (distance) C4'-P energy: -51.393 bonds (distance) P-C4' energy: -43.066 flat angles C4'-P-C4' energy: -58.977 flat angles P-C4'-P energy: -38.762 tors. eta vs tors. theta energy: -88.449 Dist. restrs. and SS energy: 16.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -1010.791304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.791304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.935329 (E_RNA) where: Base-Base interactions energy: -749.426 where: short stacking energy: -289.502 Base-Backbone interact. energy: -0.250 local terms energy: -281.259757 where: bonds (distance) C4'-P energy: -39.934 bonds (distance) P-C4' energy: -44.899 flat angles C4'-P-C4' energy: -63.020 flat angles P-C4'-P energy: -42.532 tors. eta vs tors. theta energy: -90.874 Dist. restrs. and SS energy: 20.144 (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: 8 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -1028.251745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.251745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.511324 (E_RNA) where: Base-Base interactions energy: -756.599 where: short stacking energy: -304.055 Base-Backbone interact. energy: 2.200 local terms energy: -293.112720 where: bonds (distance) C4'-P energy: -53.680 bonds (distance) P-C4' energy: -54.573 flat angles C4'-P-C4' energy: -59.245 flat angles P-C4'-P energy: -37.964 tors. eta vs tors. theta energy: -87.650 Dist. restrs. and SS energy: 19.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -955.399848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.399848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.738852 (E_RNA) where: Base-Base interactions energy: -715.106 where: short stacking energy: -275.645 Base-Backbone interact. energy: -1.678 local terms energy: -257.955073 where: bonds (distance) C4'-P energy: -44.527 bonds (distance) P-C4' energy: -44.621 flat angles C4'-P-C4' energy: -57.660 flat angles P-C4'-P energy: -32.726 tors. eta vs tors. theta energy: -78.421 Dist. restrs. and SS energy: 19.339 (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: 7 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -922.262750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.262750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.993538 (E_RNA) where: Base-Base interactions energy: -684.330 where: short stacking energy: -262.576 Base-Backbone interact. energy: 0.232 local terms energy: -252.895019 where: bonds (distance) C4'-P energy: -43.561 bonds (distance) P-C4' energy: -43.797 flat angles C4'-P-C4' energy: -54.244 flat angles P-C4'-P energy: -35.975 tors. eta vs tors. theta energy: -75.318 Dist. restrs. and SS energy: 14.731 (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: 9 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -923.944355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.944355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.146140 (E_RNA) where: Base-Base interactions energy: -691.668 where: short stacking energy: -275.654 Base-Backbone interact. energy: -0.581 local terms energy: -248.897741 where: bonds (distance) C4'-P energy: -39.302 bonds (distance) P-C4' energy: -40.528 flat angles C4'-P-C4' energy: -47.719 flat angles P-C4'-P energy: -46.968 tors. eta vs tors. theta energy: -74.380 Dist. restrs. and SS energy: 17.202 (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: 3 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -1128.252546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.252546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1148.463540 (E_RNA) where: Base-Base interactions energy: -826.872 where: short stacking energy: -345.602 Base-Backbone interact. energy: -0.328 local terms energy: -321.262900 where: bonds (distance) C4'-P energy: -56.412 bonds (distance) P-C4' energy: -57.435 flat angles C4'-P-C4' energy: -65.953 flat angles P-C4'-P energy: -45.902 tors. eta vs tors. theta energy: -95.560 Dist. restrs. and SS energy: 20.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -1094.976021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.976021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.458962 (E_RNA) where: Base-Base interactions energy: -783.998 where: short stacking energy: -313.958 Base-Backbone interact. energy: -0.141 local terms energy: -328.319845 where: bonds (distance) C4'-P energy: -58.539 bonds (distance) P-C4' energy: -60.272 flat angles C4'-P-C4' energy: -65.124 flat angles P-C4'-P energy: -49.592 tors. eta vs tors. theta energy: -94.793 Dist. restrs. and SS energy: 17.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -1085.398605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.398605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.136998 (E_RNA) where: Base-Base interactions energy: -786.965 where: short stacking energy: -321.978 Base-Backbone interact. energy: -0.055 local terms energy: -315.117763 where: bonds (distance) C4'-P energy: -47.924 bonds (distance) P-C4' energy: -54.320 flat angles C4'-P-C4' energy: -71.708 flat angles P-C4'-P energy: -49.731 tors. eta vs tors. theta energy: -91.435 Dist. restrs. and SS energy: 16.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -1062.648960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.648960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.230902 (E_RNA) where: Base-Base interactions energy: -785.259 where: short stacking energy: -314.546 Base-Backbone interact. energy: -0.577 local terms energy: -296.394747 where: bonds (distance) C4'-P energy: -49.664 bonds (distance) P-C4' energy: -42.585 flat angles C4'-P-C4' energy: -68.437 flat angles P-C4'-P energy: -39.511 tors. eta vs tors. theta energy: -96.197 Dist. restrs. and SS energy: 19.582 (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: 4 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -1030.296703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.296703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.313406 (E_RNA) where: Base-Base interactions energy: -768.875 where: short stacking energy: -305.619 Base-Backbone interact. energy: 1.290 local terms energy: -285.728704 where: bonds (distance) C4'-P energy: -48.996 bonds (distance) P-C4' energy: -41.744 flat angles C4'-P-C4' energy: -71.646 flat angles P-C4'-P energy: -34.816 tors. eta vs tors. theta energy: -88.527 Dist. restrs. and SS energy: 23.017 (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: 1 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -1003.273429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.273429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.171213 (E_RNA) where: Base-Base interactions energy: -735.685 where: short stacking energy: -291.630 Base-Backbone interact. energy: -0.458 local terms energy: -285.028057 where: bonds (distance) C4'-P energy: -53.557 bonds (distance) P-C4' energy: -58.984 flat angles C4'-P-C4' energy: -57.763 flat angles P-C4'-P energy: -31.704 tors. eta vs tors. theta energy: -83.020 Dist. restrs. and SS energy: 17.898 (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: 8 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -1008.518123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.518123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.005228 (E_RNA) where: Base-Base interactions energy: -762.719 where: short stacking energy: -293.808 Base-Backbone interact. energy: 3.006 local terms energy: -269.292334 where: bonds (distance) C4'-P energy: -52.756 bonds (distance) P-C4' energy: -35.999 flat angles C4'-P-C4' energy: -56.644 flat angles P-C4'-P energy: -39.012 tors. eta vs tors. theta energy: -84.882 Dist. restrs. and SS energy: 20.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -998.865485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.865485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.082384 (E_RNA) where: Base-Base interactions energy: -741.545 where: short stacking energy: -281.668 Base-Backbone interact. energy: -1.242 local terms energy: -275.294961 where: bonds (distance) C4'-P energy: -51.724 bonds (distance) P-C4' energy: -45.243 flat angles C4'-P-C4' energy: -58.438 flat angles P-C4'-P energy: -33.870 tors. eta vs tors. theta energy: -86.019 Dist. restrs. and SS energy: 19.217 (S_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: 478 Temperature: 1.300000 Total energy: -951.240979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.240979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.079863 (E_RNA) where: Base-Base interactions energy: -709.257 where: short stacking energy: -288.745 Base-Backbone interact. energy: 1.632 local terms energy: -262.455431 where: bonds (distance) C4'-P energy: -42.717 bonds (distance) P-C4' energy: -51.992 flat angles C4'-P-C4' energy: -54.654 flat angles P-C4'-P energy: -32.020 tors. eta vs tors. theta energy: -81.072 Dist. restrs. and SS energy: 18.839 (S_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: 478 Temperature: 1.350000 Total energy: -901.089032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.089032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.085428 (E_RNA) where: Base-Base interactions energy: -670.759 where: short stacking energy: -256.393 Base-Backbone interact. energy: 2.053 local terms energy: -251.379370 where: bonds (distance) C4'-P energy: -44.473 bonds (distance) P-C4' energy: -48.234 flat angles C4'-P-C4' energy: -52.717 flat angles P-C4'-P energy: -32.518 tors. eta vs tors. theta energy: -73.438 Dist. restrs. and SS energy: 18.996 (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: 3 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -1119.568849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.568849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.416879 (E_RNA) where: Base-Base interactions energy: -816.339 where: short stacking energy: -333.624 Base-Backbone interact. energy: 0.988 local terms energy: -324.065921 where: bonds (distance) C4'-P energy: -53.850 bonds (distance) P-C4' energy: -58.268 flat angles C4'-P-C4' energy: -69.563 flat angles P-C4'-P energy: -44.808 tors. eta vs tors. theta energy: -97.577 Dist. restrs. and SS energy: 19.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -1094.972026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.972026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.602787 (E_RNA) where: Base-Base interactions energy: -781.371 where: short stacking energy: -316.590 Base-Backbone interact. energy: -0.598 local terms energy: -328.634127 where: bonds (distance) C4'-P energy: -65.896 bonds (distance) P-C4' energy: -55.433 flat angles C4'-P-C4' energy: -67.818 flat angles P-C4'-P energy: -43.081 tors. eta vs tors. theta energy: -96.406 Dist. restrs. and SS energy: 15.631 (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: 479 Temperature: 1.000000 Total energy: -1085.655476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.655476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.706768 (E_RNA) where: Base-Base interactions energy: -785.705 where: short stacking energy: -315.875 Base-Backbone interact. energy: -1.335 local terms energy: -312.666925 where: bonds (distance) C4'-P energy: -56.028 bonds (distance) P-C4' energy: -54.762 flat angles C4'-P-C4' energy: -61.720 flat angles P-C4'-P energy: -44.014 tors. eta vs tors. theta energy: -96.143 Dist. restrs. and SS energy: 14.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -1061.123459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.123459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.022147 (E_RNA) where: Base-Base interactions energy: -789.407 where: short stacking energy: -315.158 Base-Backbone interact. energy: -0.873 local terms energy: -290.741612 where: bonds (distance) C4'-P energy: -49.700 bonds (distance) P-C4' energy: -48.337 flat angles C4'-P-C4' energy: -65.225 flat angles P-C4'-P energy: -37.290 tors. eta vs tors. theta energy: -90.190 Dist. restrs. and SS energy: 19.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -1050.353399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.353399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.539893 (E_RNA) where: Base-Base interactions energy: -767.472 where: short stacking energy: -309.298 Base-Backbone interact. energy: 1.238 local terms energy: -304.305760 where: bonds (distance) C4'-P energy: -58.956 bonds (distance) P-C4' energy: -51.162 flat angles C4'-P-C4' energy: -62.074 flat angles P-C4'-P energy: -41.027 tors. eta vs tors. theta energy: -91.087 Dist. restrs. and SS energy: 20.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -1018.998389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.998389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.170974 (E_RNA) where: Base-Base interactions energy: -744.301 where: short stacking energy: -305.501 Base-Backbone interact. energy: -0.511 local terms energy: -287.358965 where: bonds (distance) C4'-P energy: -52.442 bonds (distance) P-C4' energy: -44.949 flat angles C4'-P-C4' energy: -57.980 flat angles P-C4'-P energy: -41.937 tors. eta vs tors. theta energy: -90.050 Dist. restrs. and SS energy: 13.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -986.569767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.569767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.339478 (E_RNA) where: Base-Base interactions energy: -740.095 where: short stacking energy: -300.886 Base-Backbone interact. energy: 0.076 local terms energy: -266.320096 where: bonds (distance) C4'-P energy: -38.770 bonds (distance) P-C4' energy: -46.168 flat angles C4'-P-C4' energy: -67.093 flat angles P-C4'-P energy: -37.420 tors. eta vs tors. theta energy: -76.870 Dist. restrs. and SS energy: 19.770 (S_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: 479 Temperature: 1.250000 Total energy: -975.300544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.300544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.181107 (E_RNA) where: Base-Base interactions energy: -719.894 where: short stacking energy: -293.820 Base-Backbone interact. energy: 0.345 local terms energy: -269.632510 where: bonds (distance) C4'-P energy: -39.000 bonds (distance) P-C4' energy: -47.636 flat angles C4'-P-C4' energy: -58.160 flat angles P-C4'-P energy: -38.687 tors. eta vs tors. theta energy: -86.149 Dist. restrs. and SS energy: 13.881 (S_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: 479 Temperature: 1.300000 Total energy: -962.455455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.455455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.702610 (E_RNA) where: Base-Base interactions energy: -720.261 where: short stacking energy: -298.493 Base-Backbone interact. energy: 5.590 local terms energy: -266.031401 where: bonds (distance) C4'-P energy: -48.732 bonds (distance) P-C4' energy: -42.198 flat angles C4'-P-C4' energy: -59.175 flat angles P-C4'-P energy: -31.489 tors. eta vs tors. theta energy: -84.438 Dist. restrs. and SS energy: 18.247 (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: 7 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -893.520793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.520793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.831594 (E_RNA) where: Base-Base interactions energy: -678.836 where: short stacking energy: -261.121 Base-Backbone interact. energy: 5.990 local terms energy: -236.985390 where: bonds (distance) C4'-P energy: -37.381 bonds (distance) P-C4' energy: -37.311 flat angles C4'-P-C4' energy: -53.039 flat angles P-C4'-P energy: -35.558 tors. eta vs tors. theta energy: -73.695 Dist. restrs. and SS energy: 16.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -1113.412457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.412457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.694467 (E_RNA) where: Base-Base interactions energy: -795.831 where: short stacking energy: -323.790 Base-Backbone interact. energy: 1.364 local terms energy: -334.227582 where: bonds (distance) C4'-P energy: -61.501 bonds (distance) P-C4' energy: -63.275 flat angles C4'-P-C4' energy: -67.536 flat angles P-C4'-P energy: -47.437 tors. eta vs tors. theta energy: -94.478 Dist. restrs. and SS energy: 15.282 (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: 3 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -1107.567270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.567270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.924511 (E_RNA) where: Base-Base interactions energy: -822.500 where: short stacking energy: -328.750 Base-Backbone interact. energy: 3.826 local terms energy: -308.250533 where: bonds (distance) C4'-P energy: -49.116 bonds (distance) P-C4' energy: -47.841 flat angles C4'-P-C4' energy: -66.873 flat angles P-C4'-P energy: -52.075 tors. eta vs tors. theta energy: -92.346 Dist. restrs. and SS energy: 19.357 (S_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: 480 Temperature: 1.000000 Total energy: -1083.165740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.165740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.585467 (E_RNA) where: Base-Base interactions energy: -790.411 where: short stacking energy: -315.222 Base-Backbone interact. energy: 3.957 local terms energy: -313.130987 where: bonds (distance) C4'-P energy: -51.979 bonds (distance) P-C4' energy: -56.743 flat angles C4'-P-C4' energy: -65.622 flat angles P-C4'-P energy: -44.927 tors. eta vs tors. theta energy: -93.860 Dist. restrs. and SS energy: 16.420 (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: 2 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -1049.751361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.751361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.384688 (E_RNA) where: Base-Base interactions energy: -789.438 where: short stacking energy: -312.689 Base-Backbone interact. energy: 5.883 local terms energy: -289.830209 where: bonds (distance) C4'-P energy: -44.945 bonds (distance) P-C4' energy: -55.281 flat angles C4'-P-C4' energy: -63.056 flat angles P-C4'-P energy: -38.044 tors. eta vs tors. theta energy: -88.505 Dist. restrs. and SS energy: 23.633 (S_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: 480 Temperature: 1.100000 Total energy: -1033.894197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.894197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.767356 (E_RNA) where: Base-Base interactions energy: -753.438 where: short stacking energy: -307.221 Base-Backbone interact. energy: -0.688 local terms energy: -294.641561 where: bonds (distance) C4'-P energy: -50.678 bonds (distance) P-C4' energy: -52.839 flat angles C4'-P-C4' energy: -60.828 flat angles P-C4'-P energy: -42.472 tors. eta vs tors. theta energy: -87.824 Dist. restrs. and SS energy: 14.873 (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: 4 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -1036.176364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.176364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.995378 (E_RNA) where: Base-Base interactions energy: -774.618 where: short stacking energy: -291.254 Base-Backbone interact. energy: 1.812 local terms energy: -283.189024 where: bonds (distance) C4'-P energy: -38.287 bonds (distance) P-C4' energy: -54.250 flat angles C4'-P-C4' energy: -61.500 flat angles P-C4'-P energy: -38.856 tors. eta vs tors. theta energy: -90.295 Dist. restrs. and SS energy: 19.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -990.271416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.271416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.880519 (E_RNA) where: Base-Base interactions energy: -733.949 where: short stacking energy: -287.735 Base-Backbone interact. energy: 7.674 local terms energy: -281.605406 where: bonds (distance) C4'-P energy: -41.024 bonds (distance) P-C4' energy: -55.227 flat angles C4'-P-C4' energy: -52.630 flat angles P-C4'-P energy: -44.052 tors. eta vs tors. theta energy: -88.673 Dist. restrs. and SS energy: 17.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -968.806536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.806536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.882707 (E_RNA) where: Base-Base interactions energy: -718.262 where: short stacking energy: -281.115 Base-Backbone interact. energy: -1.067 local terms energy: -265.554165 where: bonds (distance) C4'-P energy: -39.965 bonds (distance) P-C4' energy: -49.022 flat angles C4'-P-C4' energy: -55.970 flat angles P-C4'-P energy: -35.977 tors. eta vs tors. theta energy: -84.620 Dist. restrs. and SS energy: 16.076 (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: 10 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -972.506308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.506308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.703417 (E_RNA) where: Base-Base interactions energy: -735.034 where: short stacking energy: -274.457 Base-Backbone interact. energy: 4.505 local terms energy: -259.173683 where: bonds (distance) C4'-P energy: -45.320 bonds (distance) P-C4' energy: -38.517 flat angles C4'-P-C4' energy: -56.714 flat angles P-C4'-P energy: -29.885 tors. eta vs tors. theta energy: -88.738 Dist. restrs. and SS energy: 17.197 (S_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: 480 Temperature: 1.350000 Total energy: -882.401070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.401070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.120166 (E_RNA) where: Base-Base interactions energy: -682.350 where: short stacking energy: -259.262 Base-Backbone interact. energy: 7.831 local terms energy: -220.600659 where: bonds (distance) C4'-P energy: -31.507 bonds (distance) P-C4' energy: -27.682 flat angles C4'-P-C4' energy: -48.278 flat angles P-C4'-P energy: -36.920 tors. eta vs tors. theta energy: -76.214 Dist. restrs. and SS energy: 12.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -1127.497088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.497088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.458939 (E_RNA) where: Base-Base interactions energy: -820.254 where: short stacking energy: -337.894 Base-Backbone interact. energy: -1.155 local terms energy: -321.049968 where: bonds (distance) C4'-P energy: -51.189 bonds (distance) P-C4' energy: -61.917 flat angles C4'-P-C4' energy: -73.784 flat angles P-C4'-P energy: -39.090 tors. eta vs tors. theta energy: -95.070 Dist. restrs. and SS energy: 14.962 (S_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: 481 Temperature: 0.950000 Total energy: -1101.027656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.027656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.847505 (E_RNA) where: Base-Base interactions energy: -789.324 where: short stacking energy: -310.696 Base-Backbone interact. energy: -0.190 local terms energy: -327.332862 where: bonds (distance) C4'-P energy: -63.127 bonds (distance) P-C4' energy: -57.300 flat angles C4'-P-C4' energy: -65.638 flat angles P-C4'-P energy: -44.876 tors. eta vs tors. theta energy: -96.392 Dist. restrs. and SS energy: 15.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -1064.532524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.532524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.263009 (E_RNA) where: Base-Base interactions energy: -784.030 where: short stacking energy: -301.186 Base-Backbone interact. energy: -0.490 local terms energy: -300.742892 where: bonds (distance) C4'-P energy: -60.459 bonds (distance) P-C4' energy: -60.669 flat angles C4'-P-C4' energy: -64.226 flat angles P-C4'-P energy: -32.755 tors. eta vs tors. theta energy: -82.633 Dist. restrs. and SS energy: 20.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -1060.299877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.299877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.073210 (E_RNA) where: Base-Base interactions energy: -795.978 where: short stacking energy: -317.921 Base-Backbone interact. energy: 7.502 local terms energy: -291.596685 where: bonds (distance) C4'-P energy: -38.827 bonds (distance) P-C4' energy: -56.348 flat angles C4'-P-C4' energy: -64.089 flat angles P-C4'-P energy: -38.853 tors. eta vs tors. theta energy: -93.480 Dist. restrs. and SS energy: 19.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -1041.272399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.272399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.857642 (E_RNA) where: Base-Base interactions energy: -771.360 where: short stacking energy: -312.381 Base-Backbone interact. energy: 0.076 local terms energy: -287.573518 where: bonds (distance) C4'-P energy: -58.734 bonds (distance) P-C4' energy: -49.791 flat angles C4'-P-C4' energy: -59.930 flat angles P-C4'-P energy: -28.094 tors. eta vs tors. theta energy: -91.025 Dist. restrs. and SS energy: 17.585 (S_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: 481 Temperature: 1.150000 Total energy: -1013.377297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.377297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.581538 (E_RNA) where: Base-Base interactions energy: -761.812 where: short stacking energy: -304.352 Base-Backbone interact. energy: 3.294 local terms energy: -270.063778 where: bonds (distance) C4'-P energy: -43.297 bonds (distance) P-C4' energy: -43.871 flat angles C4'-P-C4' energy: -56.114 flat angles P-C4'-P energy: -43.649 tors. eta vs tors. theta energy: -83.132 Dist. restrs. and SS energy: 15.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -1023.588261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.588261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.909294 (E_RNA) where: Base-Base interactions energy: -758.551 where: short stacking energy: -294.628 Base-Backbone interact. energy: 0.911 local terms energy: -290.268698 where: bonds (distance) C4'-P energy: -44.797 bonds (distance) P-C4' energy: -55.052 flat angles C4'-P-C4' energy: -62.252 flat angles P-C4'-P energy: -38.539 tors. eta vs tors. theta energy: -89.629 Dist. restrs. and SS energy: 24.321 (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: 1 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -971.761884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.761884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.254712 (E_RNA) where: Base-Base interactions energy: -723.202 where: short stacking energy: -276.216 Base-Backbone interact. energy: -0.836 local terms energy: -264.216642 where: bonds (distance) C4'-P energy: -45.481 bonds (distance) P-C4' energy: -48.204 flat angles C4'-P-C4' energy: -55.272 flat angles P-C4'-P energy: -30.094 tors. eta vs tors. theta energy: -85.166 Dist. restrs. and SS energy: 16.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -887.822989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.822989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.243057 (E_RNA) where: Base-Base interactions energy: -659.508 where: short stacking energy: -238.032 Base-Backbone interact. energy: -1.319 local terms energy: -248.416005 where: bonds (distance) C4'-P energy: -38.714 bonds (distance) P-C4' energy: -39.527 flat angles C4'-P-C4' energy: -58.358 flat angles P-C4'-P energy: -36.697 tors. eta vs tors. theta energy: -75.120 Dist. restrs. and SS energy: 21.420 (S_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: 481 Temperature: 1.350000 Total energy: -823.328348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.328348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.418133 (E_RNA) where: Base-Base interactions energy: -605.052 where: short stacking energy: -219.612 Base-Backbone interact. energy: -1.188 local terms energy: -231.178825 where: bonds (distance) C4'-P energy: -49.749 bonds (distance) P-C4' energy: -53.991 flat angles C4'-P-C4' energy: -43.429 flat angles P-C4'-P energy: -33.033 tors. eta vs tors. theta energy: -50.977 Dist. restrs. and SS energy: 14.090 (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: 6 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -1118.240098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.240098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.753610 (E_RNA) where: Base-Base interactions energy: -808.088 where: short stacking energy: -325.204 Base-Backbone interact. energy: 0.364 local terms energy: -326.029476 where: bonds (distance) C4'-P energy: -66.691 bonds (distance) P-C4' energy: -54.867 flat angles C4'-P-C4' energy: -61.075 flat angles P-C4'-P energy: -50.543 tors. eta vs tors. theta energy: -92.854 Dist. restrs. and SS energy: 15.514 (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: 5 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -1118.165930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.165930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.259819 (E_RNA) where: Base-Base interactions energy: -804.889 where: short stacking energy: -332.596 Base-Backbone interact. energy: 0.350 local terms energy: -327.720978 where: bonds (distance) C4'-P energy: -56.002 bonds (distance) P-C4' energy: -65.373 flat angles C4'-P-C4' energy: -71.549 flat angles P-C4'-P energy: -42.228 tors. eta vs tors. theta energy: -92.568 Dist. restrs. and SS energy: 14.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -1104.275021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.275021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.543149 (E_RNA) where: Base-Base interactions energy: -828.974 where: short stacking energy: -330.471 Base-Backbone interact. energy: 5.407 local terms energy: -302.976368 where: bonds (distance) C4'-P energy: -56.913 bonds (distance) P-C4' energy: -56.823 flat angles C4'-P-C4' energy: -54.323 flat angles P-C4'-P energy: -42.574 tors. eta vs tors. theta energy: -92.344 Dist. restrs. and SS energy: 22.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -1047.514364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.514364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.020968 (E_RNA) where: Base-Base interactions energy: -752.235 where: short stacking energy: -306.805 Base-Backbone interact. energy: -0.000 local terms energy: -313.786089 where: bonds (distance) C4'-P energy: -55.682 bonds (distance) P-C4' energy: -58.612 flat angles C4'-P-C4' energy: -60.577 flat angles P-C4'-P energy: -50.115 tors. eta vs tors. theta energy: -88.800 Dist. restrs. and SS energy: 18.507 (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: 9 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -1050.646131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.646131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.923673 (E_RNA) where: Base-Base interactions energy: -785.993 where: short stacking energy: -315.045 Base-Backbone interact. energy: -0.864 local terms energy: -278.066134 where: bonds (distance) C4'-P energy: -52.929 bonds (distance) P-C4' energy: -36.010 flat angles C4'-P-C4' energy: -64.786 flat angles P-C4'-P energy: -34.794 tors. eta vs tors. theta energy: -89.548 Dist. restrs. and SS energy: 14.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -1031.938572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.938572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.592833 (E_RNA) where: Base-Base interactions energy: -778.164 where: short stacking energy: -317.207 Base-Backbone interact. energy: 8.252 local terms energy: -278.680904 where: bonds (distance) C4'-P energy: -58.799 bonds (distance) P-C4' energy: -41.308 flat angles C4'-P-C4' energy: -55.998 flat angles P-C4'-P energy: -29.980 tors. eta vs tors. theta energy: -92.595 Dist. restrs. and SS energy: 16.654 (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: 4 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -1004.175380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.175380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.158815 (E_RNA) where: Base-Base interactions energy: -738.222 where: short stacking energy: -291.450 Base-Backbone interact. energy: 5.458 local terms energy: -292.395270 where: bonds (distance) C4'-P energy: -40.744 bonds (distance) P-C4' energy: -48.459 flat angles C4'-P-C4' energy: -64.941 flat angles P-C4'-P energy: -47.525 tors. eta vs tors. theta energy: -90.727 Dist. restrs. and SS energy: 20.983 (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: 1 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -957.153781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.153781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.104053 (E_RNA) where: Base-Base interactions energy: -691.259 where: short stacking energy: -259.024 Base-Backbone interact. energy: -0.090 local terms energy: -281.755514 where: bonds (distance) C4'-P energy: -58.444 bonds (distance) P-C4' energy: -42.907 flat angles C4'-P-C4' energy: -61.166 flat angles P-C4'-P energy: -42.000 tors. eta vs tors. theta energy: -77.239 Dist. restrs. and SS energy: 15.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -879.609140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.609140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.074626 (E_RNA) where: Base-Base interactions energy: -648.910 where: short stacking energy: -260.312 Base-Backbone interact. energy: -0.733 local terms energy: -250.431371 where: bonds (distance) C4'-P energy: -54.878 bonds (distance) P-C4' energy: -39.851 flat angles C4'-P-C4' energy: -46.636 flat angles P-C4'-P energy: -34.196 tors. eta vs tors. theta energy: -74.870 Dist. restrs. and SS energy: 20.465 (S_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: 482 Temperature: 1.350000 Total energy: -861.687724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.687724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.433650 (E_RNA) where: Base-Base interactions energy: -633.385 where: short stacking energy: -241.649 Base-Backbone interact. energy: -1.192 local terms energy: -246.856394 where: bonds (distance) C4'-P energy: -56.352 bonds (distance) P-C4' energy: -35.070 flat angles C4'-P-C4' energy: -45.401 flat angles P-C4'-P energy: -39.454 tors. eta vs tors. theta energy: -70.579 Dist. restrs. and SS energy: 19.746 (S_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: 483 Temperature: 0.900000 Total energy: -1114.121561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.121561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.178182 (E_RNA) where: Base-Base interactions energy: -811.652 where: short stacking energy: -318.421 Base-Backbone interact. energy: 0.635 local terms energy: -317.161116 where: bonds (distance) C4'-P energy: -47.074 bonds (distance) P-C4' energy: -56.639 flat angles C4'-P-C4' energy: -67.044 flat angles P-C4'-P energy: -52.019 tors. eta vs tors. theta energy: -94.385 Dist. restrs. and SS energy: 14.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -1105.434922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.434922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.508059 (E_RNA) where: Base-Base interactions energy: -818.953 where: short stacking energy: -315.271 Base-Backbone interact. energy: 4.050 local terms energy: -309.604345 where: bonds (distance) C4'-P energy: -56.387 bonds (distance) P-C4' energy: -49.853 flat angles C4'-P-C4' energy: -65.319 flat angles P-C4'-P energy: -45.792 tors. eta vs tors. theta energy: -92.254 Dist. restrs. and SS energy: 19.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -1093.110680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.110680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.872652 (E_RNA) where: Base-Base interactions energy: -799.374 where: short stacking energy: -325.655 Base-Backbone interact. energy: 3.019 local terms energy: -312.517574 where: bonds (distance) C4'-P energy: -51.894 bonds (distance) P-C4' energy: -50.513 flat angles C4'-P-C4' energy: -62.543 flat angles P-C4'-P energy: -47.139 tors. eta vs tors. theta energy: -100.428 Dist. restrs. and SS energy: 15.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -1046.771381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.771381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.877786 (E_RNA) where: Base-Base interactions energy: -774.924 where: short stacking energy: -313.299 Base-Backbone interact. energy: 5.481 local terms energy: -300.435113 where: bonds (distance) C4'-P energy: -47.526 bonds (distance) P-C4' energy: -56.496 flat angles C4'-P-C4' energy: -66.554 flat angles P-C4'-P energy: -43.791 tors. eta vs tors. theta energy: -86.069 Dist. restrs. and SS energy: 23.106 (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: 9 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -1053.532092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.532092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.804568 (E_RNA) where: Base-Base interactions energy: -777.408 where: short stacking energy: -307.851 Base-Backbone interact. energy: -0.007 local terms energy: -292.389137 where: bonds (distance) C4'-P energy: -57.794 bonds (distance) P-C4' energy: -56.167 flat angles C4'-P-C4' energy: -52.947 flat angles P-C4'-P energy: -40.049 tors. eta vs tors. theta energy: -85.432 Dist. restrs. and SS energy: 16.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -1032.142125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.142125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.095410 (E_RNA) where: Base-Base interactions energy: -760.897 where: short stacking energy: -306.792 Base-Backbone interact. energy: 5.863 local terms energy: -297.060632 where: bonds (distance) C4'-P energy: -56.065 bonds (distance) P-C4' energy: -43.372 flat angles C4'-P-C4' energy: -64.681 flat angles P-C4'-P energy: -40.062 tors. eta vs tors. theta energy: -92.881 Dist. restrs. and SS energy: 19.953 (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: 8 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -1017.920744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.920744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.856690 (E_RNA) where: Base-Base interactions energy: -764.090 where: short stacking energy: -316.303 Base-Backbone interact. energy: 11.572 local terms energy: -281.338951 where: bonds (distance) C4'-P energy: -41.214 bonds (distance) P-C4' energy: -53.317 flat angles C4'-P-C4' energy: -51.528 flat angles P-C4'-P energy: -46.260 tors. eta vs tors. theta energy: -89.020 Dist. restrs. and SS energy: 15.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -974.124855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.124855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.913673 (E_RNA) where: Base-Base interactions energy: -716.157 where: short stacking energy: -276.478 Base-Backbone interact. energy: -0.873 local terms energy: -274.883842 where: bonds (distance) C4'-P energy: -54.814 bonds (distance) P-C4' energy: -43.041 flat angles C4'-P-C4' energy: -60.639 flat angles P-C4'-P energy: -34.861 tors. eta vs tors. theta energy: -81.530 Dist. restrs. and SS energy: 17.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -915.670694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.670694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.205539 (E_RNA) where: Base-Base interactions energy: -668.856 where: short stacking energy: -280.712 Base-Backbone interact. energy: 7.273 local terms energy: -269.622591 where: bonds (distance) C4'-P energy: -39.028 bonds (distance) P-C4' energy: -54.369 flat angles C4'-P-C4' energy: -58.091 flat angles P-C4'-P energy: -33.080 tors. eta vs tors. theta energy: -85.055 Dist. restrs. and SS energy: 15.535 (S_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: 483 Temperature: 1.350000 Total energy: -845.170514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.170514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.248604 (E_RNA) where: Base-Base interactions energy: -614.058 where: short stacking energy: -241.673 Base-Backbone interact. energy: 0.494 local terms energy: -246.684298 where: bonds (distance) C4'-P energy: -48.118 bonds (distance) P-C4' energy: -50.432 flat angles C4'-P-C4' energy: -53.507 flat angles P-C4'-P energy: -29.043 tors. eta vs tors. theta energy: -65.585 Dist. restrs. and SS energy: 15.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -1122.700966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.700966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.149364 (E_RNA) where: Base-Base interactions energy: -814.204 where: short stacking energy: -331.151 Base-Backbone interact. energy: 6.019 local terms energy: -329.964011 where: bonds (distance) C4'-P energy: -60.730 bonds (distance) P-C4' energy: -63.189 flat angles C4'-P-C4' energy: -70.769 flat angles P-C4'-P energy: -39.339 tors. eta vs tors. theta energy: -95.936 Dist. restrs. and SS energy: 15.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -1099.144172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.144172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.574652 (E_RNA) where: Base-Base interactions energy: -804.962 where: short stacking energy: -322.603 Base-Backbone interact. energy: 6.817 local terms energy: -318.429900 where: bonds (distance) C4'-P energy: -56.589 bonds (distance) P-C4' energy: -56.512 flat angles C4'-P-C4' energy: -68.235 flat angles P-C4'-P energy: -45.773 tors. eta vs tors. theta energy: -91.322 Dist. restrs. and SS energy: 17.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -1080.341959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.341959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.374067 (E_RNA) where: Base-Base interactions energy: -794.295 where: short stacking energy: -325.855 Base-Backbone interact. energy: 3.016 local terms energy: -299.095457 where: bonds (distance) C4'-P energy: -47.305 bonds (distance) P-C4' energy: -48.452 flat angles C4'-P-C4' energy: -59.956 flat angles P-C4'-P energy: -49.187 tors. eta vs tors. theta energy: -94.195 Dist. restrs. and SS energy: 10.032 (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: 3 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -1038.432320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.432320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.487685 (E_RNA) where: Base-Base interactions energy: -773.921 where: short stacking energy: -293.549 Base-Backbone interact. energy: 4.622 local terms energy: -288.189129 where: bonds (distance) C4'-P energy: -49.031 bonds (distance) P-C4' energy: -54.940 flat angles C4'-P-C4' energy: -66.774 flat angles P-C4'-P energy: -39.307 tors. eta vs tors. theta energy: -78.138 Dist. restrs. and SS energy: 19.055 (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: 9 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -1035.747039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.747039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.081646 (E_RNA) where: Base-Base interactions energy: -770.282 where: short stacking energy: -307.495 Base-Backbone interact. energy: -0.438 local terms energy: -280.361782 where: bonds (distance) C4'-P energy: -47.747 bonds (distance) P-C4' energy: -41.353 flat angles C4'-P-C4' energy: -60.208 flat angles P-C4'-P energy: -37.655 tors. eta vs tors. theta energy: -93.398 Dist. restrs. and SS energy: 15.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -1014.887118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.887118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.283962 (E_RNA) where: Base-Base interactions energy: -755.127 where: short stacking energy: -292.686 Base-Backbone interact. energy: 1.825 local terms energy: -281.981658 where: bonds (distance) C4'-P energy: -46.439 bonds (distance) P-C4' energy: -53.708 flat angles C4'-P-C4' energy: -57.298 flat angles P-C4'-P energy: -38.042 tors. eta vs tors. theta energy: -86.495 Dist. restrs. and SS energy: 20.397 (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: 1 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -1004.535332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.535332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.571190 (E_RNA) where: Base-Base interactions energy: -747.681 where: short stacking energy: -296.537 Base-Backbone interact. energy: -0.616 local terms energy: -273.274304 where: bonds (distance) C4'-P energy: -44.145 bonds (distance) P-C4' energy: -51.026 flat angles C4'-P-C4' energy: -56.554 flat angles P-C4'-P energy: -31.283 tors. eta vs tors. theta energy: -90.267 Dist. restrs. and SS energy: 17.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -904.938440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.938440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.058958 (E_RNA) where: Base-Base interactions energy: -654.152 where: short stacking energy: -251.525 Base-Backbone interact. energy: 2.045 local terms energy: -265.952467 where: bonds (distance) C4'-P energy: -54.802 bonds (distance) P-C4' energy: -49.921 flat angles C4'-P-C4' energy: -54.793 flat angles P-C4'-P energy: -37.559 tors. eta vs tors. theta energy: -68.877 Dist. restrs. and SS energy: 13.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -908.515079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.515079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.015910 (E_RNA) where: Base-Base interactions energy: -680.342 where: short stacking energy: -260.471 Base-Backbone interact. energy: -1.536 local terms energy: -244.137590 where: bonds (distance) C4'-P energy: -42.118 bonds (distance) P-C4' energy: -40.332 flat angles C4'-P-C4' energy: -56.065 flat angles P-C4'-P energy: -38.678 tors. eta vs tors. theta energy: -66.945 Dist. restrs. and SS energy: 17.501 (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: 484 Temperature: 1.350000 Total energy: -880.320009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.320009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.609574 (E_RNA) where: Base-Base interactions energy: -643.145 where: short stacking energy: -259.535 Base-Backbone interact. energy: 4.646 local terms energy: -260.111294 where: bonds (distance) C4'-P energy: -43.700 bonds (distance) P-C4' energy: -46.011 flat angles C4'-P-C4' energy: -59.856 flat angles P-C4'-P energy: -42.103 tors. eta vs tors. theta energy: -68.442 Dist. restrs. and SS energy: 18.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -1118.994098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.994098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.052136 (E_RNA) where: Base-Base interactions energy: -811.113 where: short stacking energy: -324.343 Base-Backbone interact. energy: 3.485 local terms energy: -327.424762 where: bonds (distance) C4'-P energy: -64.840 bonds (distance) P-C4' energy: -56.781 flat angles C4'-P-C4' energy: -70.462 flat angles P-C4'-P energy: -42.668 tors. eta vs tors. theta energy: -92.675 Dist. restrs. and SS energy: 16.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -1094.029718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.029718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.715295 (E_RNA) where: Base-Base interactions energy: -812.676 where: short stacking energy: -325.240 Base-Backbone interact. energy: 7.918 local terms energy: -307.957723 where: bonds (distance) C4'-P energy: -56.436 bonds (distance) P-C4' energy: -46.781 flat angles C4'-P-C4' energy: -70.010 flat angles P-C4'-P energy: -43.732 tors. eta vs tors. theta energy: -90.998 Dist. restrs. and SS energy: 18.686 (S_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: 485 Temperature: 1.000000 Total energy: -1071.816452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.816452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.285641 (E_RNA) where: Base-Base interactions energy: -796.931 where: short stacking energy: -302.146 Base-Backbone interact. energy: 7.455 local terms energy: -297.809597 where: bonds (distance) C4'-P energy: -49.872 bonds (distance) P-C4' energy: -52.709 flat angles C4'-P-C4' energy: -68.450 flat angles P-C4'-P energy: -33.902 tors. eta vs tors. theta energy: -92.876 Dist. restrs. and SS energy: 15.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -1045.740394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.740394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.854714 (E_RNA) where: Base-Base interactions energy: -771.310 where: short stacking energy: -314.371 Base-Backbone interact. energy: -0.498 local terms energy: -287.046117 where: bonds (distance) C4'-P energy: -49.790 bonds (distance) P-C4' energy: -31.914 flat angles C4'-P-C4' energy: -64.390 flat angles P-C4'-P energy: -44.880 tors. eta vs tors. theta energy: -96.072 Dist. restrs. and SS energy: 13.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -1045.390144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.390144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.522603 (E_RNA) where: Base-Base interactions energy: -752.629 where: short stacking energy: -283.373 Base-Backbone interact. energy: 0.705 local terms energy: -310.598141 where: bonds (distance) C4'-P energy: -47.380 bonds (distance) P-C4' energy: -60.100 flat angles C4'-P-C4' energy: -60.238 flat angles P-C4'-P energy: -48.213 tors. eta vs tors. theta energy: -94.667 Dist. restrs. and SS energy: 17.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -996.721125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.721125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.037118 (E_RNA) where: Base-Base interactions energy: -727.625 where: short stacking energy: -295.713 Base-Backbone interact. energy: 3.316 local terms energy: -293.728043 where: bonds (distance) C4'-P energy: -50.874 bonds (distance) P-C4' energy: -58.006 flat angles C4'-P-C4' energy: -60.653 flat angles P-C4'-P energy: -43.345 tors. eta vs tors. theta energy: -80.850 Dist. restrs. and SS energy: 21.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -1012.101364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.101364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.446571 (E_RNA) where: Base-Base interactions energy: -749.703 where: short stacking energy: -301.987 Base-Backbone interact. energy: -0.807 local terms energy: -273.936212 where: bonds (distance) C4'-P energy: -43.708 bonds (distance) P-C4' energy: -47.261 flat angles C4'-P-C4' energy: -50.850 flat angles P-C4'-P energy: -42.809 tors. eta vs tors. theta energy: -89.308 Dist. restrs. and SS energy: 12.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -946.789928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.789928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.852446 (E_RNA) where: Base-Base interactions energy: -704.572 where: short stacking energy: -278.176 Base-Backbone interact. energy: -1.192 local terms energy: -261.088511 where: bonds (distance) C4'-P energy: -43.815 bonds (distance) P-C4' energy: -50.480 flat angles C4'-P-C4' energy: -47.489 flat angles P-C4'-P energy: -35.494 tors. eta vs tors. theta energy: -83.810 Dist. restrs. and SS energy: 20.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -910.732888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.732888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.754926 (E_RNA) where: Base-Base interactions energy: -677.957 where: short stacking energy: -268.271 Base-Backbone interact. energy: -1.848 local terms energy: -245.949316 where: bonds (distance) C4'-P energy: -48.953 bonds (distance) P-C4' energy: -40.702 flat angles C4'-P-C4' energy: -50.973 flat angles P-C4'-P energy: -30.085 tors. eta vs tors. theta energy: -75.237 Dist. restrs. and SS energy: 15.022 (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: 10 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -917.334483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.334483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.889105 (E_RNA) where: Base-Base interactions energy: -681.859 where: short stacking energy: -274.014 Base-Backbone interact. energy: 3.541 local terms energy: -262.571541 where: bonds (distance) C4'-P energy: -48.947 bonds (distance) P-C4' energy: -42.898 flat angles C4'-P-C4' energy: -57.323 flat angles P-C4'-P energy: -36.511 tors. eta vs tors. theta energy: -76.893 Dist. restrs. and SS energy: 23.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -1113.855125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.855125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.050924 (E_RNA) where: Base-Base interactions energy: -809.997 where: short stacking energy: -325.263 Base-Backbone interact. energy: 1.422 local terms energy: -321.475430 where: bonds (distance) C4'-P energy: -56.092 bonds (distance) P-C4' energy: -62.709 flat angles C4'-P-C4' energy: -67.257 flat angles P-C4'-P energy: -42.805 tors. eta vs tors. theta energy: -92.612 Dist. restrs. and SS energy: 16.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -1101.382965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.382965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.374030 (E_RNA) where: Base-Base interactions energy: -803.353 where: short stacking energy: -333.460 Base-Backbone interact. energy: 5.283 local terms energy: -325.304429 where: bonds (distance) C4'-P energy: -62.643 bonds (distance) P-C4' energy: -53.240 flat angles C4'-P-C4' energy: -67.532 flat angles P-C4'-P energy: -47.044 tors. eta vs tors. theta energy: -94.846 Dist. restrs. and SS energy: 21.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -1081.780691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.780691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.307319 (E_RNA) where: Base-Base interactions energy: -801.656 where: short stacking energy: -323.837 Base-Backbone interact. energy: 3.218 local terms energy: -301.869104 where: bonds (distance) C4'-P energy: -53.998 bonds (distance) P-C4' energy: -54.595 flat angles C4'-P-C4' energy: -57.134 flat angles P-C4'-P energy: -43.650 tors. eta vs tors. theta energy: -92.491 Dist. restrs. and SS energy: 18.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -1060.109505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.109505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.412447 (E_RNA) where: Base-Base interactions energy: -767.375 where: short stacking energy: -311.159 Base-Backbone interact. energy: -0.960 local terms energy: -310.076667 where: bonds (distance) C4'-P energy: -54.095 bonds (distance) P-C4' energy: -56.390 flat angles C4'-P-C4' energy: -63.224 flat angles P-C4'-P energy: -42.706 tors. eta vs tors. theta energy: -93.662 Dist. restrs. and SS energy: 18.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -1014.096217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.096217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.399313 (E_RNA) where: Base-Base interactions energy: -737.451 where: short stacking energy: -294.225 Base-Backbone interact. energy: -0.149 local terms energy: -293.799542 where: bonds (distance) C4'-P energy: -53.288 bonds (distance) P-C4' energy: -55.249 flat angles C4'-P-C4' energy: -49.313 flat angles P-C4'-P energy: -51.154 tors. eta vs tors. theta energy: -84.795 Dist. restrs. and SS energy: 17.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -992.697390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.697390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.023787 (E_RNA) where: Base-Base interactions energy: -731.019 where: short stacking energy: -285.833 Base-Backbone interact. energy: -0.363 local terms energy: -283.642480 where: bonds (distance) C4'-P energy: -49.960 bonds (distance) P-C4' energy: -43.373 flat angles C4'-P-C4' energy: -63.129 flat angles P-C4'-P energy: -41.751 tors. eta vs tors. theta energy: -85.430 Dist. restrs. and SS energy: 22.326 (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: 8 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -1005.191974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.191974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.450946 (E_RNA) where: Base-Base interactions energy: -756.927 where: short stacking energy: -294.802 Base-Backbone interact. energy: 4.945 local terms energy: -268.469698 where: bonds (distance) C4'-P energy: -47.507 bonds (distance) P-C4' energy: -37.141 flat angles C4'-P-C4' energy: -63.896 flat angles P-C4'-P energy: -35.392 tors. eta vs tors. theta energy: -84.534 Dist. restrs. and SS energy: 15.259 (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: 1 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -995.883314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.883314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.484019 (E_RNA) where: Base-Base interactions energy: -728.285 where: short stacking energy: -294.136 Base-Backbone interact. energy: -0.423 local terms energy: -284.776151 where: bonds (distance) C4'-P energy: -51.845 bonds (distance) P-C4' energy: -46.426 flat angles C4'-P-C4' energy: -56.364 flat angles P-C4'-P energy: -42.605 tors. eta vs tors. theta energy: -87.537 Dist. restrs. and SS energy: 17.601 (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: 10 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -943.531899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.531899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.230662 (E_RNA) where: Base-Base interactions energy: -693.979 where: short stacking energy: -270.417 Base-Backbone interact. energy: 0.875 local terms energy: -270.126242 where: bonds (distance) C4'-P energy: -42.516 bonds (distance) P-C4' energy: -46.855 flat angles C4'-P-C4' energy: -60.532 flat angles P-C4'-P energy: -35.488 tors. eta vs tors. theta energy: -84.735 Dist. restrs. and SS energy: 19.699 (S_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: 486 Temperature: 1.350000 Total energy: -875.169569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.169569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.307894 (E_RNA) where: Base-Base interactions energy: -659.305 where: short stacking energy: -246.505 Base-Backbone interact. energy: 6.997 local terms energy: -237.000608 where: bonds (distance) C4'-P energy: -40.002 bonds (distance) P-C4' energy: -47.596 flat angles C4'-P-C4' energy: -47.972 flat angles P-C4'-P energy: -33.558 tors. eta vs tors. theta energy: -67.873 Dist. restrs. and SS energy: 14.138 (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: 6 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -1123.638758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.638758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.950062 (E_RNA) where: Base-Base interactions energy: -818.195 where: short stacking energy: -324.623 Base-Backbone interact. energy: 0.611 local terms energy: -321.366129 where: bonds (distance) C4'-P energy: -62.025 bonds (distance) P-C4' energy: -58.515 flat angles C4'-P-C4' energy: -63.286 flat angles P-C4'-P energy: -42.094 tors. eta vs tors. theta energy: -95.447 Dist. restrs. and SS energy: 15.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -1083.994652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.994652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.258760 (E_RNA) where: Base-Base interactions energy: -804.461 where: short stacking energy: -320.103 Base-Backbone interact. energy: 5.464 local terms energy: -307.261017 where: bonds (distance) C4'-P energy: -54.737 bonds (distance) P-C4' energy: -54.029 flat angles C4'-P-C4' energy: -60.625 flat angles P-C4'-P energy: -50.571 tors. eta vs tors. theta energy: -87.299 Dist. restrs. and SS energy: 22.264 (S_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: 487 Temperature: 1.000000 Total energy: -1078.826790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.826790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.538493 (E_RNA) where: Base-Base interactions energy: -793.551 where: short stacking energy: -305.353 Base-Backbone interact. energy: 6.752 local terms energy: -309.739152 where: bonds (distance) C4'-P energy: -56.519 bonds (distance) P-C4' energy: -56.057 flat angles C4'-P-C4' energy: -63.148 flat angles P-C4'-P energy: -42.825 tors. eta vs tors. theta energy: -91.189 Dist. restrs. and SS energy: 17.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -1046.378394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.378394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.337399 (E_RNA) where: Base-Base interactions energy: -768.740 where: short stacking energy: -321.612 Base-Backbone interact. energy: 4.903 local terms energy: -299.500951 where: bonds (distance) C4'-P energy: -52.700 bonds (distance) P-C4' energy: -58.829 flat angles C4'-P-C4' energy: -61.572 flat angles P-C4'-P energy: -34.549 tors. eta vs tors. theta energy: -91.851 Dist. restrs. and SS energy: 16.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -1027.379121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.379121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.329717 (E_RNA) where: Base-Base interactions energy: -760.994 where: short stacking energy: -306.341 Base-Backbone interact. energy: -0.486 local terms energy: -282.850070 where: bonds (distance) C4'-P energy: -38.265 bonds (distance) P-C4' energy: -53.260 flat angles C4'-P-C4' energy: -65.623 flat angles P-C4'-P energy: -36.127 tors. eta vs tors. theta energy: -89.576 Dist. restrs. and SS energy: 16.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -1002.339699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.339699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.503443 (E_RNA) where: Base-Base interactions energy: -750.199 where: short stacking energy: -291.903 Base-Backbone interact. energy: 1.596 local terms energy: -268.899793 where: bonds (distance) C4'-P energy: -45.845 bonds (distance) P-C4' energy: -50.765 flat angles C4'-P-C4' energy: -55.751 flat angles P-C4'-P energy: -32.812 tors. eta vs tors. theta energy: -83.726 Dist. restrs. and SS energy: 15.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -1013.762985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.762985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.505038 (E_RNA) where: Base-Base interactions energy: -749.397 where: short stacking energy: -312.234 Base-Backbone interact. energy: 2.038 local terms energy: -288.146361 where: bonds (distance) C4'-P energy: -60.007 bonds (distance) P-C4' energy: -44.431 flat angles C4'-P-C4' energy: -53.521 flat angles P-C4'-P energy: -41.226 tors. eta vs tors. theta energy: -88.961 Dist. restrs. and SS energy: 21.742 (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: 1 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -1000.355991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.355991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.737292 (E_RNA) where: Base-Base interactions energy: -735.745 where: short stacking energy: -288.269 Base-Backbone interact. energy: -0.529 local terms energy: -278.463165 where: bonds (distance) C4'-P energy: -41.659 bonds (distance) P-C4' energy: -52.359 flat angles C4'-P-C4' energy: -62.874 flat angles P-C4'-P energy: -35.937 tors. eta vs tors. theta energy: -85.635 Dist. restrs. and SS energy: 14.381 (S_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: 487 Temperature: 1.300000 Total energy: -970.707417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.707417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.560196 (E_RNA) where: Base-Base interactions energy: -719.363 where: short stacking energy: -292.421 Base-Backbone interact. energy: 0.947 local terms energy: -277.144033 where: bonds (distance) C4'-P energy: -43.742 bonds (distance) P-C4' energy: -44.665 flat angles C4'-P-C4' energy: -55.106 flat angles P-C4'-P energy: -45.158 tors. eta vs tors. theta energy: -88.473 Dist. restrs. and SS energy: 24.853 (S_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: 487 Temperature: 1.350000 Total energy: -909.197289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.197289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.984087 (E_RNA) where: Base-Base interactions energy: -669.591 where: short stacking energy: -260.066 Base-Backbone interact. energy: 4.845 local terms energy: -261.238466 where: bonds (distance) C4'-P energy: -47.668 bonds (distance) P-C4' energy: -47.166 flat angles C4'-P-C4' energy: -54.913 flat angles P-C4'-P energy: -36.508 tors. eta vs tors. theta energy: -74.983 Dist. restrs. and SS energy: 16.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -1115.001084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.001084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.688385 (E_RNA) where: Base-Base interactions energy: -815.048 where: short stacking energy: -329.318 Base-Backbone interact. energy: 0.788 local terms energy: -314.428125 where: bonds (distance) C4'-P energy: -54.435 bonds (distance) P-C4' energy: -55.899 flat angles C4'-P-C4' energy: -69.648 flat angles P-C4'-P energy: -44.318 tors. eta vs tors. theta energy: -90.128 Dist. restrs. and SS energy: 13.687 (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: 2 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -1089.971269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.971269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.062492 (E_RNA) where: Base-Base interactions energy: -800.131 where: short stacking energy: -313.585 Base-Backbone interact. energy: 4.772 local terms energy: -315.704193 where: bonds (distance) C4'-P energy: -62.918 bonds (distance) P-C4' energy: -61.170 flat angles C4'-P-C4' energy: -66.135 flat angles P-C4'-P energy: -39.731 tors. eta vs tors. theta energy: -85.751 Dist. restrs. and SS energy: 21.091 (S_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: 488 Temperature: 1.000000 Total energy: -1095.004693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.004693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.900702 (E_RNA) where: Base-Base interactions energy: -816.628 where: short stacking energy: -329.635 Base-Backbone interact. energy: 5.688 local terms energy: -300.960414 where: bonds (distance) C4'-P energy: -51.557 bonds (distance) P-C4' energy: -50.806 flat angles C4'-P-C4' energy: -62.507 flat angles P-C4'-P energy: -43.170 tors. eta vs tors. theta energy: -92.921 Dist. restrs. and SS energy: 16.896 (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: 9 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -1041.087449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.087449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.149826 (E_RNA) where: Base-Base interactions energy: -769.332 where: short stacking energy: -311.202 Base-Backbone interact. energy: 0.090 local terms energy: -287.908720 where: bonds (distance) C4'-P energy: -49.952 bonds (distance) P-C4' energy: -60.347 flat angles C4'-P-C4' energy: -61.900 flat angles P-C4'-P energy: -34.211 tors. eta vs tors. theta energy: -81.498 Dist. restrs. and SS energy: 16.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -1050.651814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.651814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.019315 (E_RNA) where: Base-Base interactions energy: -786.106 where: short stacking energy: -315.045 Base-Backbone interact. energy: 11.431 local terms energy: -296.343823 where: bonds (distance) C4'-P energy: -51.529 bonds (distance) P-C4' energy: -50.501 flat angles C4'-P-C4' energy: -57.658 flat angles P-C4'-P energy: -44.097 tors. eta vs tors. theta energy: -92.557 Dist. restrs. and SS energy: 20.368 (S_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: 488 Temperature: 1.150000 Total energy: -1026.315262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.315262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.914997 (E_RNA) where: Base-Base interactions energy: -755.896 where: short stacking energy: -303.254 Base-Backbone interact. energy: -1.218 local terms energy: -285.800262 where: bonds (distance) C4'-P energy: -50.371 bonds (distance) P-C4' energy: -42.863 flat angles C4'-P-C4' energy: -60.410 flat angles P-C4'-P energy: -37.336 tors. eta vs tors. theta energy: -94.820 Dist. restrs. and SS energy: 16.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -997.690333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.690333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.973006 (E_RNA) where: Base-Base interactions energy: -744.626 where: short stacking energy: -294.225 Base-Backbone interact. energy: -0.273 local terms energy: -268.074357 where: bonds (distance) C4'-P energy: -46.583 bonds (distance) P-C4' energy: -37.970 flat angles C4'-P-C4' energy: -54.806 flat angles P-C4'-P energy: -41.927 tors. eta vs tors. theta energy: -86.789 Dist. restrs. and SS energy: 15.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -948.651344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.651344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.818431 (E_RNA) where: Base-Base interactions energy: -710.403 where: short stacking energy: -269.606 Base-Backbone interact. energy: -0.819 local terms energy: -259.596991 where: bonds (distance) C4'-P energy: -39.261 bonds (distance) P-C4' energy: -54.977 flat angles C4'-P-C4' energy: -52.297 flat angles P-C4'-P energy: -37.840 tors. eta vs tors. theta energy: -75.223 Dist. restrs. and SS energy: 22.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -881.859654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.859654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.542797 (E_RNA) where: Base-Base interactions energy: -666.807 where: short stacking energy: -244.272 Base-Backbone interact. energy: 3.733 local terms energy: -233.468560 where: bonds (distance) C4'-P energy: -42.975 bonds (distance) P-C4' energy: -47.661 flat angles C4'-P-C4' energy: -56.254 flat angles P-C4'-P energy: -26.744 tors. eta vs tors. theta energy: -59.835 Dist. restrs. and SS energy: 14.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -936.083148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.083148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.600767 (E_RNA) where: Base-Base interactions energy: -707.991 where: short stacking energy: -274.829 Base-Backbone interact. energy: 0.813 local terms energy: -247.423184 where: bonds (distance) C4'-P energy: -35.110 bonds (distance) P-C4' energy: -49.116 flat angles C4'-P-C4' energy: -51.450 flat angles P-C4'-P energy: -28.380 tors. eta vs tors. theta energy: -83.367 Dist. restrs. and SS energy: 18.518 (S_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: 489 Temperature: 0.900000 Total energy: -1114.327158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.327158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.051653 (E_RNA) where: Base-Base interactions energy: -807.484 where: short stacking energy: -313.390 Base-Backbone interact. energy: 5.305 local terms energy: -328.872781 where: bonds (distance) C4'-P energy: -59.433 bonds (distance) P-C4' energy: -52.790 flat angles C4'-P-C4' energy: -67.346 flat angles P-C4'-P energy: -51.728 tors. eta vs tors. theta energy: -97.576 Dist. restrs. and SS energy: 16.724 (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: 5 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -1099.123221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.123221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.579360 (E_RNA) where: Base-Base interactions energy: -814.266 where: short stacking energy: -323.110 Base-Backbone interact. energy: 5.218 local terms energy: -306.531367 where: bonds (distance) C4'-P energy: -51.583 bonds (distance) P-C4' energy: -54.413 flat angles C4'-P-C4' energy: -65.054 flat angles P-C4'-P energy: -47.329 tors. eta vs tors. theta energy: -88.152 Dist. restrs. and SS energy: 16.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -1073.345189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.345189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.408337 (E_RNA) where: Base-Base interactions energy: -788.037 where: short stacking energy: -308.578 Base-Backbone interact. energy: 4.705 local terms energy: -310.077116 where: bonds (distance) C4'-P energy: -58.455 bonds (distance) P-C4' energy: -57.297 flat angles C4'-P-C4' energy: -59.662 flat angles P-C4'-P energy: -42.390 tors. eta vs tors. theta energy: -92.273 Dist. restrs. and SS energy: 20.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -1065.638470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.638470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.094564 (E_RNA) where: Base-Base interactions energy: -787.703 where: short stacking energy: -304.904 Base-Backbone interact. energy: 10.765 local terms energy: -309.156625 where: bonds (distance) C4'-P energy: -67.113 bonds (distance) P-C4' energy: -45.133 flat angles C4'-P-C4' energy: -66.797 flat angles P-C4'-P energy: -46.655 tors. eta vs tors. theta energy: -83.459 Dist. restrs. and SS energy: 20.456 (S_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: 489 Temperature: 1.100000 Total energy: -1048.156835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.156835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.752827 (E_RNA) where: Base-Base interactions energy: -759.849 where: short stacking energy: -305.828 Base-Backbone interact. energy: 1.929 local terms energy: -305.832604 where: bonds (distance) C4'-P energy: -60.842 bonds (distance) P-C4' energy: -53.734 flat angles C4'-P-C4' energy: -66.390 flat angles P-C4'-P energy: -40.887 tors. eta vs tors. theta energy: -83.980 Dist. restrs. and SS energy: 15.596 (S_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: 489 Temperature: 1.150000 Total energy: -1033.164445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.164445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.183833 (E_RNA) where: Base-Base interactions energy: -754.355 where: short stacking energy: -297.220 Base-Backbone interact. energy: -1.235 local terms energy: -295.594052 where: bonds (distance) C4'-P energy: -49.599 bonds (distance) P-C4' energy: -49.048 flat angles C4'-P-C4' energy: -63.240 flat angles P-C4'-P energy: -45.422 tors. eta vs tors. theta energy: -88.285 Dist. restrs. and SS energy: 18.019 (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: 8 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -987.573449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.573449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.157593 (E_RNA) where: Base-Base interactions energy: -719.831 where: short stacking energy: -277.056 Base-Backbone interact. energy: 2.938 local terms energy: -284.264396 where: bonds (distance) C4'-P energy: -51.773 bonds (distance) P-C4' energy: -49.684 flat angles C4'-P-C4' energy: -59.556 flat angles P-C4'-P energy: -38.511 tors. eta vs tors. theta energy: -84.741 Dist. restrs. and SS energy: 13.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -980.851372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.851372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.107075 (E_RNA) where: Base-Base interactions energy: -728.761 where: short stacking energy: -296.219 Base-Backbone interact. energy: 0.310 local terms energy: -272.656546 where: bonds (distance) C4'-P energy: -49.204 bonds (distance) P-C4' energy: -42.980 flat angles C4'-P-C4' energy: -55.357 flat angles P-C4'-P energy: -40.589 tors. eta vs tors. theta energy: -84.527 Dist. restrs. and SS energy: 20.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -905.382898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.382898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.036841 (E_RNA) where: Base-Base interactions energy: -675.735 where: short stacking energy: -269.712 Base-Backbone interact. energy: 4.703 local terms energy: -249.005008 where: bonds (distance) C4'-P energy: -39.814 bonds (distance) P-C4' energy: -48.932 flat angles C4'-P-C4' energy: -45.807 flat angles P-C4'-P energy: -36.751 tors. eta vs tors. theta energy: -77.701 Dist. restrs. and SS energy: 14.654 (S_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: 489 Temperature: 1.350000 Total energy: -915.407668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.407668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.409138 (E_RNA) where: Base-Base interactions energy: -684.288 where: short stacking energy: -281.957 Base-Backbone interact. energy: 0.878 local terms energy: -253.999189 where: bonds (distance) C4'-P energy: -30.588 bonds (distance) P-C4' energy: -49.173 flat angles C4'-P-C4' energy: -57.243 flat angles P-C4'-P energy: -26.500 tors. eta vs tors. theta energy: -90.495 Dist. restrs. and SS energy: 22.001 (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: 6 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -1124.983349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.983349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.574419 (E_RNA) where: Base-Base interactions energy: -810.818 where: short stacking energy: -334.057 Base-Backbone interact. energy: 1.183 local terms energy: -332.939705 where: bonds (distance) C4'-P energy: -60.663 bonds (distance) P-C4' energy: -59.962 flat angles C4'-P-C4' energy: -64.426 flat angles P-C4'-P energy: -48.511 tors. eta vs tors. theta energy: -99.377 Dist. restrs. and SS energy: 17.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -1090.787138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.787138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.619519 (E_RNA) where: Base-Base interactions energy: -792.230 where: short stacking energy: -321.963 Base-Backbone interact. energy: 3.138 local terms energy: -317.527386 where: bonds (distance) C4'-P energy: -53.074 bonds (distance) P-C4' energy: -54.376 flat angles C4'-P-C4' energy: -69.640 flat angles P-C4'-P energy: -45.914 tors. eta vs tors. theta energy: -94.524 Dist. restrs. and SS energy: 15.832 (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: 3 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -1089.687736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.687736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.780407 (E_RNA) where: Base-Base interactions energy: -795.785 where: short stacking energy: -321.925 Base-Backbone interact. energy: -0.959 local terms energy: -312.036311 where: bonds (distance) C4'-P energy: -44.345 bonds (distance) P-C4' energy: -56.462 flat angles C4'-P-C4' energy: -63.738 flat angles P-C4'-P energy: -49.197 tors. eta vs tors. theta energy: -98.294 Dist. restrs. and SS energy: 19.093 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -1053.730376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.730376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.083485 (E_RNA) where: Base-Base interactions energy: -771.795 where: short stacking energy: -317.232 Base-Backbone interact. energy: 5.407 local terms energy: -308.694828 where: bonds (distance) C4'-P energy: -58.642 bonds (distance) P-C4' energy: -43.671 flat angles C4'-P-C4' energy: -69.318 flat angles P-C4'-P energy: -46.760 tors. eta vs tors. theta energy: -90.304 Dist. restrs. and SS energy: 21.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -1059.062045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.062045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.864127 (E_RNA) where: Base-Base interactions energy: -774.099 where: short stacking energy: -320.742 Base-Backbone interact. energy: 2.777 local terms energy: -304.542042 where: bonds (distance) C4'-P energy: -60.947 bonds (distance) P-C4' energy: -43.661 flat angles C4'-P-C4' energy: -61.913 flat angles P-C4'-P energy: -48.988 tors. eta vs tors. theta energy: -89.033 Dist. restrs. and SS energy: 16.802 (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: 490 Temperature: 1.150000 Total energy: -1004.626739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.626739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.436594 (E_RNA) where: Base-Base interactions energy: -745.526 where: short stacking energy: -304.881 Base-Backbone interact. energy: -0.373 local terms energy: -275.538055 where: bonds (distance) C4'-P energy: -49.074 bonds (distance) P-C4' energy: -46.212 flat angles C4'-P-C4' energy: -59.763 flat angles P-C4'-P energy: -35.814 tors. eta vs tors. theta energy: -84.674 Dist. restrs. and SS energy: 16.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -1011.624585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.624585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.665868 (E_RNA) where: Base-Base interactions energy: -750.757 where: short stacking energy: -301.483 Base-Backbone interact. energy: 0.747 local terms energy: -280.655518 where: bonds (distance) C4'-P energy: -40.939 bonds (distance) P-C4' energy: -44.078 flat angles C4'-P-C4' energy: -62.541 flat angles P-C4'-P energy: -44.702 tors. eta vs tors. theta energy: -88.396 Dist. restrs. and SS energy: 19.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -963.879239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.879239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.546323 (E_RNA) where: Base-Base interactions energy: -697.757 where: short stacking energy: -277.732 Base-Backbone interact. energy: 4.781 local terms energy: -288.569959 where: bonds (distance) C4'-P energy: -42.378 bonds (distance) P-C4' energy: -56.346 flat angles C4'-P-C4' energy: -64.472 flat angles P-C4'-P energy: -39.497 tors. eta vs tors. theta energy: -85.877 Dist. restrs. and SS energy: 17.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -879.609314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.609314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.648380 (E_RNA) where: Base-Base interactions energy: -680.069 where: short stacking energy: -259.610 Base-Backbone interact. energy: 15.179 local terms energy: -228.758040 where: bonds (distance) C4'-P energy: -36.791 bonds (distance) P-C4' energy: -41.329 flat angles C4'-P-C4' energy: -50.620 flat angles P-C4'-P energy: -30.181 tors. eta vs tors. theta energy: -69.836 Dist. restrs. and SS energy: 14.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -885.574683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.574683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.129130 (E_RNA) where: Base-Base interactions energy: -660.791 where: short stacking energy: -251.089 Base-Backbone interact. energy: 0.181 local terms energy: -242.518632 where: bonds (distance) C4'-P energy: -41.363 bonds (distance) P-C4' energy: -40.564 flat angles C4'-P-C4' energy: -49.783 flat angles P-C4'-P energy: -38.741 tors. eta vs tors. theta energy: -72.067 Dist. restrs. and SS energy: 17.554 (S_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: 491 Temperature: 0.900000 Total energy: -1111.603336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.603336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.464885 (E_RNA) where: Base-Base interactions energy: -811.766 where: short stacking energy: -322.793 Base-Backbone interact. energy: 5.939 local terms energy: -319.638110 where: bonds (distance) C4'-P energy: -54.745 bonds (distance) P-C4' energy: -58.580 flat angles C4'-P-C4' energy: -68.728 flat angles P-C4'-P energy: -45.689 tors. eta vs tors. theta energy: -91.896 Dist. restrs. and SS energy: 13.862 (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: 491 Temperature: 0.950000 Total energy: -1108.794295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.794295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.883447 (E_RNA) where: Base-Base interactions energy: -799.972 where: short stacking energy: -323.371 Base-Backbone interact. energy: -0.633 local terms energy: -327.278181 where: bonds (distance) C4'-P energy: -52.263 bonds (distance) P-C4' energy: -62.236 flat angles C4'-P-C4' energy: -67.884 flat angles P-C4'-P energy: -50.092 tors. eta vs tors. theta energy: -94.803 Dist. restrs. and SS energy: 19.089 (S_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: 491 Temperature: 1.000000 Total energy: -1077.520750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.520750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.218759 (E_RNA) where: Base-Base interactions energy: -777.091 where: short stacking energy: -314.464 Base-Backbone interact. energy: 0.897 local terms energy: -316.024244 where: bonds (distance) C4'-P energy: -58.193 bonds (distance) P-C4' energy: -60.235 flat angles C4'-P-C4' energy: -63.450 flat angles P-C4'-P energy: -40.826 tors. eta vs tors. theta energy: -93.320 Dist. restrs. and SS energy: 14.698 (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: 2 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -1048.335989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.335989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.173389 (E_RNA) where: Base-Base interactions energy: -773.947 where: short stacking energy: -307.237 Base-Backbone interact. energy: 4.308 local terms energy: -300.535036 where: bonds (distance) C4'-P energy: -57.233 bonds (distance) P-C4' energy: -52.430 flat angles C4'-P-C4' energy: -66.113 flat angles P-C4'-P energy: -32.907 tors. eta vs tors. theta energy: -91.852 Dist. restrs. and SS energy: 21.837 (S_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: 491 Temperature: 1.100000 Total energy: -1030.886233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.886233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.152842 (E_RNA) where: Base-Base interactions energy: -762.491 where: short stacking energy: -285.091 Base-Backbone interact. energy: 1.181 local terms energy: -286.842940 where: bonds (distance) C4'-P energy: -54.159 bonds (distance) P-C4' energy: -48.173 flat angles C4'-P-C4' energy: -53.445 flat angles P-C4'-P energy: -45.606 tors. eta vs tors. theta energy: -85.461 Dist. restrs. and SS energy: 17.267 (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: 9 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -998.244317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.244317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.886932 (E_RNA) where: Base-Base interactions energy: -726.226 where: short stacking energy: -286.381 Base-Backbone interact. energy: -0.251 local terms energy: -288.409920 where: bonds (distance) C4'-P energy: -47.861 bonds (distance) P-C4' energy: -50.093 flat angles C4'-P-C4' energy: -60.158 flat angles P-C4'-P energy: -47.872 tors. eta vs tors. theta energy: -82.427 Dist. restrs. and SS energy: 16.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -1006.167623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.167623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.666474 (E_RNA) where: Base-Base interactions energy: -724.616 where: short stacking energy: -301.675 Base-Backbone interact. energy: 1.069 local terms energy: -300.119058 where: bonds (distance) C4'-P energy: -47.495 bonds (distance) P-C4' energy: -57.580 flat angles C4'-P-C4' energy: -62.210 flat angles P-C4'-P energy: -40.339 tors. eta vs tors. theta energy: -92.496 Dist. restrs. and SS energy: 17.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -913.807551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.807551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.782067 (E_RNA) where: Base-Base interactions energy: -665.604 where: short stacking energy: -266.673 Base-Backbone interact. energy: 2.590 local terms energy: -262.767563 where: bonds (distance) C4'-P energy: -54.002 bonds (distance) P-C4' energy: -39.112 flat angles C4'-P-C4' energy: -62.252 flat angles P-C4'-P energy: -36.767 tors. eta vs tors. theta energy: -70.634 Dist. restrs. and SS energy: 11.975 (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: 8 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -918.242741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.242741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.494569 (E_RNA) where: Base-Base interactions energy: -682.939 where: short stacking energy: -267.558 Base-Backbone interact. energy: -0.047 local terms energy: -250.509122 where: bonds (distance) C4'-P energy: -46.193 bonds (distance) P-C4' energy: -42.301 flat angles C4'-P-C4' energy: -59.894 flat angles P-C4'-P energy: -32.852 tors. eta vs tors. theta energy: -69.268 Dist. restrs. and SS energy: 15.252 (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: 491 Temperature: 1.350000 Total energy: -834.141640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.141640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.331899 (E_RNA) where: Base-Base interactions energy: -614.578 where: short stacking energy: -244.666 Base-Backbone interact. energy: -0.121 local terms energy: -241.632412 where: bonds (distance) C4'-P energy: -40.133 bonds (distance) P-C4' energy: -41.912 flat angles C4'-P-C4' energy: -54.887 flat angles P-C4'-P energy: -31.881 tors. eta vs tors. theta energy: -72.820 Dist. restrs. and SS energy: 22.190 (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: 3 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -1124.372833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.372833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1145.920571 (E_RNA) where: Base-Base interactions energy: -815.390 where: short stacking energy: -336.931 Base-Backbone interact. energy: 5.448 local terms energy: -335.978730 where: bonds (distance) C4'-P energy: -61.284 bonds (distance) P-C4' energy: -61.920 flat angles C4'-P-C4' energy: -68.209 flat angles P-C4'-P energy: -47.201 tors. eta vs tors. theta energy: -97.365 Dist. restrs. and SS energy: 21.548 (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: 6 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -1108.192651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.192651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.909829 (E_RNA) where: Base-Base interactions energy: -797.888 where: short stacking energy: -329.061 Base-Backbone interact. energy: 5.297 local terms energy: -332.318342 where: bonds (distance) C4'-P energy: -56.582 bonds (distance) P-C4' energy: -63.864 flat angles C4'-P-C4' energy: -65.165 flat angles P-C4'-P energy: -50.595 tors. eta vs tors. theta energy: -96.112 Dist. restrs. and SS energy: 16.717 (S_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: 492 Temperature: 1.000000 Total energy: -1083.894925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.894925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.758006 (E_RNA) where: Base-Base interactions energy: -787.120 where: short stacking energy: -303.426 Base-Backbone interact. energy: 4.635 local terms energy: -318.272669 where: bonds (distance) C4'-P energy: -62.392 bonds (distance) P-C4' energy: -58.658 flat angles C4'-P-C4' energy: -67.418 flat angles P-C4'-P energy: -49.396 tors. eta vs tors. theta energy: -80.409 Dist. restrs. and SS energy: 16.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -1058.114853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.114853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.203329 (E_RNA) where: Base-Base interactions energy: -773.510 where: short stacking energy: -311.968 Base-Backbone interact. energy: 3.735 local terms energy: -310.427843 where: bonds (distance) C4'-P energy: -61.078 bonds (distance) P-C4' energy: -48.798 flat angles C4'-P-C4' energy: -66.835 flat angles P-C4'-P energy: -46.168 tors. eta vs tors. theta energy: -87.548 Dist. restrs. and SS energy: 22.088 (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: 1 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -1056.078095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.078095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.816081 (E_RNA) where: Base-Base interactions energy: -778.249 where: short stacking energy: -317.136 Base-Backbone interact. energy: 0.922 local terms energy: -295.488863 where: bonds (distance) C4'-P energy: -49.137 bonds (distance) P-C4' energy: -55.570 flat angles C4'-P-C4' energy: -59.761 flat angles P-C4'-P energy: -44.103 tors. eta vs tors. theta energy: -86.917 Dist. restrs. and SS energy: 16.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -1020.960038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.960038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.136751 (E_RNA) where: Base-Base interactions energy: -752.011 where: short stacking energy: -314.563 Base-Backbone interact. energy: -0.648 local terms energy: -283.478300 where: bonds (distance) C4'-P energy: -34.728 bonds (distance) P-C4' energy: -49.869 flat angles C4'-P-C4' energy: -55.602 flat angles P-C4'-P energy: -49.757 tors. eta vs tors. theta energy: -93.523 Dist. restrs. and SS energy: 15.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -941.079427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.079427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.166942 (E_RNA) where: Base-Base interactions energy: -694.463 where: short stacking energy: -273.774 Base-Backbone interact. energy: 1.246 local terms energy: -264.949374 where: bonds (distance) C4'-P energy: -56.559 bonds (distance) P-C4' energy: -58.234 flat angles C4'-P-C4' energy: -50.681 flat angles P-C4'-P energy: -33.643 tors. eta vs tors. theta energy: -65.833 Dist. restrs. and SS energy: 17.088 (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: 4 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -949.898422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.898422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.060886 (E_RNA) where: Base-Base interactions energy: -715.275 where: short stacking energy: -278.441 Base-Backbone interact. energy: -0.869 local terms energy: -250.916681 where: bonds (distance) C4'-P energy: -33.089 bonds (distance) P-C4' energy: -40.869 flat angles C4'-P-C4' energy: -54.749 flat angles P-C4'-P energy: -33.781 tors. eta vs tors. theta energy: -88.429 Dist. restrs. and SS energy: 17.162 (S_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: 492 Temperature: 1.300000 Total energy: -924.566940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.566940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.848124 (E_RNA) where: Base-Base interactions energy: -695.338 where: short stacking energy: -278.102 Base-Backbone interact. energy: -0.272 local terms energy: -244.238021 where: bonds (distance) C4'-P energy: -40.971 bonds (distance) P-C4' energy: -37.401 flat angles C4'-P-C4' energy: -50.067 flat angles P-C4'-P energy: -33.658 tors. eta vs tors. theta energy: -82.141 Dist. restrs. and SS energy: 15.281 (S_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: 492 Temperature: 1.350000 Total energy: -870.677723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.677723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.796933 (E_RNA) where: Base-Base interactions energy: -637.683 where: short stacking energy: -254.195 Base-Backbone interact. energy: -1.721 local terms energy: -250.393089 where: bonds (distance) C4'-P energy: -45.798 bonds (distance) P-C4' energy: -47.191 flat angles C4'-P-C4' energy: -60.430 flat angles P-C4'-P energy: -27.894 tors. eta vs tors. theta energy: -69.080 Dist. restrs. and SS energy: 19.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -1121.189395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.189395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.615145 (E_RNA) where: Base-Base interactions energy: -814.132 where: short stacking energy: -322.887 Base-Backbone interact. energy: 5.646 local terms energy: -331.128642 where: bonds (distance) C4'-P energy: -63.321 bonds (distance) P-C4' energy: -59.936 flat angles C4'-P-C4' energy: -63.297 flat angles P-C4'-P energy: -51.680 tors. eta vs tors. theta energy: -92.895 Dist. restrs. and SS energy: 18.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -1097.679321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.679321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.122169 (E_RNA) where: Base-Base interactions energy: -799.181 where: short stacking energy: -330.172 Base-Backbone interact. energy: 2.293 local terms energy: -317.234208 where: bonds (distance) C4'-P energy: -61.430 bonds (distance) P-C4' energy: -55.924 flat angles C4'-P-C4' energy: -66.393 flat angles P-C4'-P energy: -41.319 tors. eta vs tors. theta energy: -92.167 Dist. restrs. and SS energy: 16.443 (S_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: 493 Temperature: 1.000000 Total energy: -1077.403849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.403849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.555395 (E_RNA) where: Base-Base interactions energy: -785.710 where: short stacking energy: -321.553 Base-Backbone interact. energy: 0.868 local terms energy: -305.713343 where: bonds (distance) C4'-P energy: -60.130 bonds (distance) P-C4' energy: -42.379 flat angles C4'-P-C4' energy: -58.264 flat angles P-C4'-P energy: -49.203 tors. eta vs tors. theta energy: -95.738 Dist. restrs. and SS energy: 13.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -1074.732944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.732944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.687112 (E_RNA) where: Base-Base interactions energy: -799.825 where: short stacking energy: -318.932 Base-Backbone interact. energy: -0.624 local terms energy: -295.238106 where: bonds (distance) C4'-P energy: -47.685 bonds (distance) P-C4' energy: -52.458 flat angles C4'-P-C4' energy: -61.156 flat angles P-C4'-P energy: -46.082 tors. eta vs tors. theta energy: -87.857 Dist. restrs. and SS energy: 20.954 (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: 1 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -1034.619660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.619660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.158862 (E_RNA) where: Base-Base interactions energy: -761.120 where: short stacking energy: -297.581 Base-Backbone interact. energy: -0.558 local terms energy: -287.481455 where: bonds (distance) C4'-P energy: -54.406 bonds (distance) P-C4' energy: -44.178 flat angles C4'-P-C4' energy: -61.913 flat angles P-C4'-P energy: -36.936 tors. eta vs tors. theta energy: -90.048 Dist. restrs. and SS energy: 14.539 (S_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: 493 Temperature: 1.150000 Total energy: -1029.252415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.252415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.954495 (E_RNA) where: Base-Base interactions energy: -750.357 where: short stacking energy: -294.448 Base-Backbone interact. energy: 2.711 local terms energy: -298.308756 where: bonds (distance) C4'-P energy: -49.880 bonds (distance) P-C4' energy: -55.102 flat angles C4'-P-C4' energy: -58.385 flat angles P-C4'-P energy: -44.757 tors. eta vs tors. theta energy: -90.184 Dist. restrs. and SS energy: 16.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -963.913657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.913657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.415103 (E_RNA) where: Base-Base interactions energy: -716.303 where: short stacking energy: -285.713 Base-Backbone interact. energy: 0.566 local terms energy: -262.678135 where: bonds (distance) C4'-P energy: -37.083 bonds (distance) P-C4' energy: -55.333 flat angles C4'-P-C4' energy: -54.422 flat angles P-C4'-P energy: -40.940 tors. eta vs tors. theta energy: -74.900 Dist. restrs. and SS energy: 14.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -933.807213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.807213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.334578 (E_RNA) where: Base-Base interactions energy: -681.688 where: short stacking energy: -257.674 Base-Backbone interact. energy: -0.170 local terms energy: -270.476755 where: bonds (distance) C4'-P energy: -36.269 bonds (distance) P-C4' energy: -58.396 flat angles C4'-P-C4' energy: -66.473 flat angles P-C4'-P energy: -37.782 tors. eta vs tors. theta energy: -71.555 Dist. restrs. and SS energy: 18.527 (S_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: 493 Temperature: 1.300000 Total energy: -936.408460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.408460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.556778 (E_RNA) where: Base-Base interactions energy: -696.536 where: short stacking energy: -268.079 Base-Backbone interact. energy: -2.055 local terms energy: -252.965197 where: bonds (distance) C4'-P energy: -47.343 bonds (distance) P-C4' energy: -50.889 flat angles C4'-P-C4' energy: -52.892 flat angles P-C4'-P energy: -30.567 tors. eta vs tors. theta energy: -71.274 Dist. restrs. and SS energy: 15.148 (S_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: 493 Temperature: 1.350000 Total energy: -882.861643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.861643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.371123 (E_RNA) where: Base-Base interactions energy: -640.911 where: short stacking energy: -248.609 Base-Backbone interact. energy: -1.178 local terms energy: -254.281650 where: bonds (distance) C4'-P energy: -42.121 bonds (distance) P-C4' energy: -52.224 flat angles C4'-P-C4' energy: -54.431 flat angles P-C4'-P energy: -32.952 tors. eta vs tors. theta energy: -72.552 Dist. restrs. and SS energy: 13.509 (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: 6 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -1113.143655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.143655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.985722 (E_RNA) where: Base-Base interactions energy: -803.179 where: short stacking energy: -329.780 Base-Backbone interact. energy: 5.644 local terms energy: -329.450580 where: bonds (distance) C4'-P energy: -54.310 bonds (distance) P-C4' energy: -59.901 flat angles C4'-P-C4' energy: -66.724 flat angles P-C4'-P energy: -51.185 tors. eta vs tors. theta energy: -97.331 Dist. restrs. and SS energy: 13.842 (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: 494 Temperature: 0.950000 Total energy: -1093.101373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.101373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.476776 (E_RNA) where: Base-Base interactions energy: -816.077 where: short stacking energy: -310.443 Base-Backbone interact. energy: 5.160 local terms energy: -303.559758 where: bonds (distance) C4'-P energy: -60.297 bonds (distance) P-C4' energy: -53.869 flat angles C4'-P-C4' energy: -59.444 flat angles P-C4'-P energy: -40.378 tors. eta vs tors. theta energy: -89.572 Dist. restrs. and SS energy: 21.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -1083.533122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.533122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.229650 (E_RNA) where: Base-Base interactions energy: -799.522 where: short stacking energy: -326.665 Base-Backbone interact. energy: -1.350 local terms energy: -304.357432 where: bonds (distance) C4'-P energy: -56.751 bonds (distance) P-C4' energy: -49.221 flat angles C4'-P-C4' energy: -66.334 flat angles P-C4'-P energy: -38.148 tors. eta vs tors. theta energy: -93.903 Dist. restrs. and SS energy: 21.697 (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: 494 Temperature: 1.050000 Total energy: -1067.382811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.382811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.104228 (E_RNA) where: Base-Base interactions energy: -793.787 where: short stacking energy: -322.493 Base-Backbone interact. energy: 7.495 local terms energy: -299.812482 where: bonds (distance) C4'-P energy: -46.528 bonds (distance) P-C4' energy: -61.583 flat angles C4'-P-C4' energy: -58.012 flat angles P-C4'-P energy: -45.757 tors. eta vs tors. theta energy: -87.932 Dist. restrs. and SS energy: 18.721 (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: 494 Temperature: 1.100000 Total energy: -1046.907342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.907342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.672790 (E_RNA) where: Base-Base interactions energy: -764.686 where: short stacking energy: -299.308 Base-Backbone interact. energy: 5.867 local terms energy: -304.853308 where: bonds (distance) C4'-P energy: -55.687 bonds (distance) P-C4' energy: -52.944 flat angles C4'-P-C4' energy: -57.453 flat angles P-C4'-P energy: -49.340 tors. eta vs tors. theta energy: -89.430 Dist. restrs. and SS energy: 16.765 (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: 1 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -1002.615101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.615101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.412708 (E_RNA) where: Base-Base interactions energy: -728.842 where: short stacking energy: -297.787 Base-Backbone interact. energy: -0.359 local terms energy: -290.211174 where: bonds (distance) C4'-P energy: -43.674 bonds (distance) P-C4' energy: -59.811 flat angles C4'-P-C4' energy: -57.731 flat angles P-C4'-P energy: -43.905 tors. eta vs tors. theta energy: -85.090 Dist. restrs. and SS energy: 16.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -987.623360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.623360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.620993 (E_RNA) where: Base-Base interactions energy: -718.611 where: short stacking energy: -279.218 Base-Backbone interact. energy: -1.085 local terms energy: -283.925649 where: bonds (distance) C4'-P energy: -48.426 bonds (distance) P-C4' energy: -48.410 flat angles C4'-P-C4' energy: -62.850 flat angles P-C4'-P energy: -40.556 tors. eta vs tors. theta energy: -83.684 Dist. restrs. and SS energy: 15.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -942.685444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.685444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.181909 (E_RNA) where: Base-Base interactions energy: -692.771 where: short stacking energy: -278.608 Base-Backbone interact. energy: 1.877 local terms energy: -268.288232 where: bonds (distance) C4'-P energy: -49.261 bonds (distance) P-C4' energy: -53.800 flat angles C4'-P-C4' energy: -53.523 flat angles P-C4'-P energy: -33.580 tors. eta vs tors. theta energy: -78.124 Dist. restrs. and SS energy: 16.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -919.904530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.904530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.126632 (E_RNA) where: Base-Base interactions energy: -704.281 where: short stacking energy: -269.674 Base-Backbone interact. energy: 2.046 local terms energy: -235.891486 where: bonds (distance) C4'-P energy: -36.853 bonds (distance) P-C4' energy: -39.678 flat angles C4'-P-C4' energy: -49.285 flat angles P-C4'-P energy: -37.059 tors. eta vs tors. theta energy: -73.016 Dist. restrs. and SS energy: 18.222 (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: 8 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -904.114662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.114662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.330606 (E_RNA) where: Base-Base interactions energy: -668.030 where: short stacking energy: -252.214 Base-Backbone interact. energy: 3.831 local terms energy: -258.131798 where: bonds (distance) C4'-P energy: -50.871 bonds (distance) P-C4' energy: -39.329 flat angles C4'-P-C4' energy: -54.496 flat angles P-C4'-P energy: -40.713 tors. eta vs tors. theta energy: -72.723 Dist. restrs. and SS energy: 18.216 (S_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: 495 Temperature: 0.900000 Total energy: -1125.147638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.147638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.409045 (E_RNA) where: Base-Base interactions energy: -828.969 where: short stacking energy: -332.764 Base-Backbone interact. energy: 5.773 local terms energy: -318.213276 where: bonds (distance) C4'-P energy: -49.459 bonds (distance) P-C4' energy: -58.553 flat angles C4'-P-C4' energy: -69.946 flat angles P-C4'-P energy: -45.586 tors. eta vs tors. theta energy: -94.668 Dist. restrs. and SS energy: 16.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -1101.136880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.136880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.664321 (E_RNA) where: Base-Base interactions energy: -829.261 where: short stacking energy: -329.042 Base-Backbone interact. energy: 0.069 local terms energy: -294.472528 where: bonds (distance) C4'-P energy: -51.974 bonds (distance) P-C4' energy: -58.199 flat angles C4'-P-C4' energy: -64.058 flat angles P-C4'-P energy: -32.145 tors. eta vs tors. theta energy: -88.095 Dist. restrs. and SS energy: 22.527 (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: 495 Temperature: 1.000000 Total energy: -1070.626586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.626586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.519977 (E_RNA) where: Base-Base interactions energy: -787.877 where: short stacking energy: -312.074 Base-Backbone interact. energy: 0.781 local terms energy: -305.424169 where: bonds (distance) C4'-P energy: -52.025 bonds (distance) P-C4' energy: -53.335 flat angles C4'-P-C4' energy: -60.553 flat angles P-C4'-P energy: -42.529 tors. eta vs tors. theta energy: -96.982 Dist. restrs. and SS energy: 21.893 (S_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: 495 Temperature: 1.050000 Total energy: -1054.385597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.385597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.910885 (E_RNA) where: Base-Base interactions energy: -786.600 where: short stacking energy: -322.019 Base-Backbone interact. energy: 5.036 local terms energy: -289.346287 where: bonds (distance) C4'-P energy: -41.440 bonds (distance) P-C4' energy: -57.000 flat angles C4'-P-C4' energy: -61.916 flat angles P-C4'-P energy: -37.668 tors. eta vs tors. theta energy: -91.322 Dist. restrs. and SS energy: 16.525 (S_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: 495 Temperature: 1.100000 Total energy: -1057.323545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.323545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.535097 (E_RNA) where: Base-Base interactions energy: -767.460 where: short stacking energy: -302.906 Base-Backbone interact. energy: -0.595 local terms energy: -304.480419 where: bonds (distance) C4'-P energy: -47.870 bonds (distance) P-C4' energy: -60.303 flat angles C4'-P-C4' energy: -61.670 flat angles P-C4'-P energy: -44.135 tors. eta vs tors. theta energy: -90.503 Dist. restrs. and SS energy: 15.212 (S_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: 495 Temperature: 1.150000 Total energy: -1002.033115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.033115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.505462 (E_RNA) where: Base-Base interactions energy: -734.439 where: short stacking energy: -292.175 Base-Backbone interact. energy: 0.691 local terms energy: -286.758271 where: bonds (distance) C4'-P energy: -47.487 bonds (distance) P-C4' energy: -43.945 flat angles C4'-P-C4' energy: -64.009 flat angles P-C4'-P energy: -43.148 tors. eta vs tors. theta energy: -88.169 Dist. restrs. and SS energy: 18.472 (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: 7 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -992.095593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.095593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.184127 (E_RNA) where: Base-Base interactions energy: -712.169 where: short stacking energy: -298.689 Base-Backbone interact. energy: 6.667 local terms energy: -301.681356 where: bonds (distance) C4'-P energy: -48.972 bonds (distance) P-C4' energy: -57.090 flat angles C4'-P-C4' energy: -64.883 flat angles P-C4'-P energy: -40.000 tors. eta vs tors. theta energy: -90.737 Dist. restrs. and SS energy: 15.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -953.557924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.557924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.859271 (E_RNA) where: Base-Base interactions energy: -692.144 where: short stacking energy: -268.267 Base-Backbone interact. energy: 2.419 local terms energy: -281.134471 where: bonds (distance) C4'-P energy: -49.179 bonds (distance) P-C4' energy: -45.713 flat angles C4'-P-C4' energy: -61.488 flat angles P-C4'-P energy: -46.043 tors. eta vs tors. theta energy: -78.711 Dist. restrs. and SS energy: 17.301 (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: 4 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -931.953450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.953450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.592360 (E_RNA) where: Base-Base interactions energy: -702.248 where: short stacking energy: -278.524 Base-Backbone interact. energy: 4.341 local terms energy: -253.685434 where: bonds (distance) C4'-P energy: -47.637 bonds (distance) P-C4' energy: -40.757 flat angles C4'-P-C4' energy: -54.253 flat angles P-C4'-P energy: -30.372 tors. eta vs tors. theta energy: -80.667 Dist. restrs. and SS energy: 19.639 (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: 8 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -892.513205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.513205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.345079 (E_RNA) where: Base-Base interactions energy: -660.472 where: short stacking energy: -259.753 Base-Backbone interact. energy: 4.809 local terms energy: -248.682511 where: bonds (distance) C4'-P energy: -45.577 bonds (distance) P-C4' energy: -46.527 flat angles C4'-P-C4' energy: -53.733 flat angles P-C4'-P energy: -33.684 tors. eta vs tors. theta energy: -69.162 Dist. restrs. and SS energy: 11.832 (S_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: 496 Temperature: 0.900000 Total energy: -1121.730036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.730036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.218836 (E_RNA) where: Base-Base interactions energy: -816.554 where: short stacking energy: -333.147 Base-Backbone interact. energy: 4.922 local terms energy: -325.586784 where: bonds (distance) C4'-P energy: -56.802 bonds (distance) P-C4' energy: -55.966 flat angles C4'-P-C4' energy: -66.804 flat angles P-C4'-P energy: -51.007 tors. eta vs tors. theta energy: -95.008 Dist. restrs. and SS energy: 15.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -1092.053677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.053677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.576698 (E_RNA) where: Base-Base interactions energy: -795.699 where: short stacking energy: -318.092 Base-Backbone interact. energy: -1.551 local terms energy: -312.326270 where: bonds (distance) C4'-P energy: -61.961 bonds (distance) P-C4' energy: -60.604 flat angles C4'-P-C4' energy: -61.632 flat angles P-C4'-P energy: -36.638 tors. eta vs tors. theta energy: -91.490 Dist. restrs. and SS energy: 17.523 (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: 496 Temperature: 1.000000 Total energy: -1072.354070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.354070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.014209 (E_RNA) where: Base-Base interactions energy: -788.159 where: short stacking energy: -321.092 Base-Backbone interact. energy: 5.195 local terms energy: -304.049805 where: bonds (distance) C4'-P energy: -52.842 bonds (distance) P-C4' energy: -50.276 flat angles C4'-P-C4' energy: -65.881 flat angles P-C4'-P energy: -40.786 tors. eta vs tors. theta energy: -94.265 Dist. restrs. and SS energy: 14.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -1043.891587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.891587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.783127 (E_RNA) where: Base-Base interactions energy: -781.681 where: short stacking energy: -308.773 Base-Backbone interact. energy: -0.151 local terms energy: -281.950581 where: bonds (distance) C4'-P energy: -48.964 bonds (distance) P-C4' energy: -44.953 flat angles C4'-P-C4' energy: -63.834 flat angles P-C4'-P energy: -39.564 tors. eta vs tors. theta energy: -84.636 Dist. restrs. and SS energy: 19.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -1048.358925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.358925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.493071 (E_RNA) where: Base-Base interactions energy: -772.447 where: short stacking energy: -314.095 Base-Backbone interact. energy: 1.494 local terms energy: -290.540912 where: bonds (distance) C4'-P energy: -36.208 bonds (distance) P-C4' energy: -60.788 flat angles C4'-P-C4' energy: -58.464 flat angles P-C4'-P energy: -44.048 tors. eta vs tors. theta energy: -91.032 Dist. restrs. and SS energy: 13.134 (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: 1 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -996.548498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.548498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.504972 (E_RNA) where: Base-Base interactions energy: -752.355 where: short stacking energy: -290.379 Base-Backbone interact. energy: -1.184 local terms energy: -260.966106 where: bonds (distance) C4'-P energy: -49.461 bonds (distance) P-C4' energy: -34.931 flat angles C4'-P-C4' energy: -56.088 flat angles P-C4'-P energy: -40.406 tors. eta vs tors. theta energy: -80.081 Dist. restrs. and SS energy: 17.956 (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: 10 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -996.387283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.387283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.078371 (E_RNA) where: Base-Base interactions energy: -722.998 where: short stacking energy: -281.887 Base-Backbone interact. energy: 0.420 local terms energy: -293.499955 where: bonds (distance) C4'-P energy: -56.370 bonds (distance) P-C4' energy: -43.463 flat angles C4'-P-C4' energy: -67.780 flat angles P-C4'-P energy: -42.640 tors. eta vs tors. theta energy: -83.248 Dist. restrs. and SS energy: 19.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -981.535182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.535182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.491174 (E_RNA) where: Base-Base interactions energy: -735.585 where: short stacking energy: -294.915 Base-Backbone interact. energy: 4.625 local terms energy: -265.530331 where: bonds (distance) C4'-P energy: -47.028 bonds (distance) P-C4' energy: -47.652 flat angles C4'-P-C4' energy: -53.865 flat angles P-C4'-P energy: -32.587 tors. eta vs tors. theta energy: -84.400 Dist. restrs. and SS energy: 14.956 (S_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: 496 Temperature: 1.300000 Total energy: -892.965592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.965592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.234405 (E_RNA) where: Base-Base interactions energy: -669.188 where: short stacking energy: -262.412 Base-Backbone interact. energy: 4.332 local terms energy: -247.378636 where: bonds (distance) C4'-P energy: -47.141 bonds (distance) P-C4' energy: -36.407 flat angles C4'-P-C4' energy: -60.392 flat angles P-C4'-P energy: -37.520 tors. eta vs tors. theta energy: -65.918 Dist. restrs. and SS energy: 19.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -913.467300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.467300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.471398 (E_RNA) where: Base-Base interactions energy: -664.318 where: short stacking energy: -254.042 Base-Backbone interact. energy: -1.599 local terms energy: -267.554391 where: bonds (distance) C4'-P energy: -50.315 bonds (distance) P-C4' energy: -46.600 flat angles C4'-P-C4' energy: -61.709 flat angles P-C4'-P energy: -38.031 tors. eta vs tors. theta energy: -70.899 Dist. restrs. and SS energy: 20.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -1108.972242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.972242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.564592 (E_RNA) where: Base-Base interactions energy: -826.242 where: short stacking energy: -326.805 Base-Backbone interact. energy: 7.263 local terms energy: -304.584995 where: bonds (distance) C4'-P energy: -55.850 bonds (distance) P-C4' energy: -44.132 flat angles C4'-P-C4' energy: -71.267 flat angles P-C4'-P energy: -42.907 tors. eta vs tors. theta energy: -90.428 Dist. restrs. and SS energy: 14.592 (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: 5 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -1103.185261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.185261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.391030 (E_RNA) where: Base-Base interactions energy: -803.800 where: short stacking energy: -324.202 Base-Backbone interact. energy: 5.368 local terms energy: -320.959229 where: bonds (distance) C4'-P energy: -49.742 bonds (distance) P-C4' energy: -56.559 flat angles C4'-P-C4' energy: -71.343 flat angles P-C4'-P energy: -49.486 tors. eta vs tors. theta energy: -93.829 Dist. restrs. and SS energy: 16.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -1082.281617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.281617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.079730 (E_RNA) where: Base-Base interactions energy: -791.693 where: short stacking energy: -320.812 Base-Backbone interact. energy: 3.850 local terms energy: -314.236024 where: bonds (distance) C4'-P energy: -53.795 bonds (distance) P-C4' energy: -57.216 flat angles C4'-P-C4' energy: -66.816 flat angles P-C4'-P energy: -44.461 tors. eta vs tors. theta energy: -91.949 Dist. restrs. and SS energy: 19.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -1051.843168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.843168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.619536 (E_RNA) where: Base-Base interactions energy: -781.534 where: short stacking energy: -314.624 Base-Backbone interact. energy: 6.765 local terms energy: -296.851067 where: bonds (distance) C4'-P energy: -47.423 bonds (distance) P-C4' energy: -59.631 flat angles C4'-P-C4' energy: -57.052 flat angles P-C4'-P energy: -44.071 tors. eta vs tors. theta energy: -88.675 Dist. restrs. and SS energy: 19.776 (S_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: 497 Temperature: 1.100000 Total energy: -1047.807544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.807544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.497534 (E_RNA) where: Base-Base interactions energy: -762.171 where: short stacking energy: -314.691 Base-Backbone interact. energy: 1.997 local terms energy: -301.323770 where: bonds (distance) C4'-P energy: -57.500 bonds (distance) P-C4' energy: -51.906 flat angles C4'-P-C4' energy: -60.994 flat angles P-C4'-P energy: -45.298 tors. eta vs tors. theta energy: -85.625 Dist. restrs. and SS energy: 13.690 (S_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: 497 Temperature: 1.150000 Total energy: -1036.007701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.007701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.410008 (E_RNA) where: Base-Base interactions energy: -753.545 where: short stacking energy: -300.211 Base-Backbone interact. energy: -1.107 local terms energy: -300.757847 where: bonds (distance) C4'-P energy: -50.695 bonds (distance) P-C4' energy: -53.801 flat angles C4'-P-C4' energy: -63.387 flat angles P-C4'-P energy: -43.841 tors. eta vs tors. theta energy: -89.034 Dist. restrs. and SS energy: 19.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -1001.591101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.591101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.821554 (E_RNA) where: Base-Base interactions energy: -730.877 where: short stacking energy: -298.591 Base-Backbone interact. energy: -1.151 local terms energy: -287.792871 where: bonds (distance) C4'-P energy: -51.819 bonds (distance) P-C4' energy: -48.181 flat angles C4'-P-C4' energy: -61.816 flat angles P-C4'-P energy: -39.298 tors. eta vs tors. theta energy: -86.678 Dist. restrs. and SS energy: 18.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -951.146801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.146801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.633496 (E_RNA) where: Base-Base interactions energy: -692.922 where: short stacking energy: -265.541 Base-Backbone interact. energy: -0.290 local terms energy: -271.421598 where: bonds (distance) C4'-P energy: -47.167 bonds (distance) P-C4' energy: -45.803 flat angles C4'-P-C4' energy: -59.526 flat angles P-C4'-P energy: -35.887 tors. eta vs tors. theta energy: -83.039 Dist. restrs. and SS energy: 13.487 (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: 497 Temperature: 1.300000 Total energy: -928.395408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.395408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.471211 (E_RNA) where: Base-Base interactions energy: -692.834 where: short stacking energy: -275.535 Base-Backbone interact. energy: -0.552 local terms energy: -252.085432 where: bonds (distance) C4'-P energy: -36.922 bonds (distance) P-C4' energy: -43.383 flat angles C4'-P-C4' energy: -53.546 flat angles P-C4'-P energy: -38.982 tors. eta vs tors. theta energy: -79.252 Dist. restrs. and SS energy: 17.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -930.704551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.704551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.004634 (E_RNA) where: Base-Base interactions energy: -690.355 where: short stacking energy: -255.721 Base-Backbone interact. energy: 1.456 local terms energy: -257.105226 where: bonds (distance) C4'-P energy: -48.704 bonds (distance) P-C4' energy: -39.747 flat angles C4'-P-C4' energy: -51.331 flat angles P-C4'-P energy: -37.645 tors. eta vs tors. theta energy: -79.677 Dist. restrs. and SS energy: 15.300 (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: 6 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -1110.829983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.829983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.309215 (E_RNA) where: Base-Base interactions energy: -811.788 where: short stacking energy: -329.533 Base-Backbone interact. energy: 5.400 local terms energy: -320.921770 where: bonds (distance) C4'-P energy: -57.854 bonds (distance) P-C4' energy: -53.843 flat angles C4'-P-C4' energy: -69.015 flat angles P-C4'-P energy: -42.603 tors. eta vs tors. theta energy: -97.607 Dist. restrs. and SS energy: 16.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -1090.134165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.134165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.688335 (E_RNA) where: Base-Base interactions energy: -786.318 where: short stacking energy: -312.866 Base-Backbone interact. energy: 4.900 local terms energy: -325.270104 where: bonds (distance) C4'-P energy: -60.237 bonds (distance) P-C4' energy: -53.905 flat angles C4'-P-C4' energy: -70.658 flat angles P-C4'-P energy: -50.981 tors. eta vs tors. theta energy: -89.489 Dist. restrs. and SS energy: 16.554 (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: 3 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -1069.842878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.842878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.651097 (E_RNA) where: Base-Base interactions energy: -782.647 where: short stacking energy: -319.909 Base-Backbone interact. energy: 3.693 local terms energy: -311.697149 where: bonds (distance) C4'-P energy: -45.307 bonds (distance) P-C4' energy: -56.859 flat angles C4'-P-C4' energy: -68.735 flat angles P-C4'-P energy: -45.776 tors. eta vs tors. theta energy: -95.019 Dist. restrs. and SS energy: 20.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -1040.791746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.791746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.079201 (E_RNA) where: Base-Base interactions energy: -780.797 where: short stacking energy: -304.466 Base-Backbone interact. energy: 0.171 local terms energy: -278.453179 where: bonds (distance) C4'-P energy: -50.843 bonds (distance) P-C4' energy: -46.498 flat angles C4'-P-C4' energy: -57.550 flat angles P-C4'-P energy: -35.177 tors. eta vs tors. theta energy: -88.386 Dist. restrs. and SS energy: 18.287 (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: 9 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -1045.320050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.320050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.036377 (E_RNA) where: Base-Base interactions energy: -760.559 where: short stacking energy: -309.182 Base-Backbone interact. energy: 1.723 local terms energy: -301.200922 where: bonds (distance) C4'-P energy: -61.532 bonds (distance) P-C4' energy: -48.769 flat angles C4'-P-C4' energy: -66.881 flat angles P-C4'-P energy: -40.699 tors. eta vs tors. theta energy: -83.319 Dist. restrs. and SS energy: 14.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -1027.443999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.443999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.070906 (E_RNA) where: Base-Base interactions energy: -755.044 where: short stacking energy: -296.727 Base-Backbone interact. energy: -0.147 local terms energy: -289.879926 where: bonds (distance) C4'-P energy: -47.354 bonds (distance) P-C4' energy: -54.361 flat angles C4'-P-C4' energy: -60.870 flat angles P-C4'-P energy: -41.613 tors. eta vs tors. theta energy: -85.681 Dist. restrs. and SS energy: 17.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -1006.797612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.797612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.754438 (E_RNA) where: Base-Base interactions energy: -729.881 where: short stacking energy: -302.098 Base-Backbone interact. energy: -1.194 local terms energy: -290.679785 where: bonds (distance) C4'-P energy: -53.846 bonds (distance) P-C4' energy: -43.936 flat angles C4'-P-C4' energy: -65.861 flat angles P-C4'-P energy: -38.930 tors. eta vs tors. theta energy: -88.107 Dist. restrs. and SS energy: 14.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -960.630514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.630514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.588742 (E_RNA) where: Base-Base interactions energy: -711.165 where: short stacking energy: -273.782 Base-Backbone interact. energy: 10.832 local terms energy: -273.255480 where: bonds (distance) C4'-P energy: -51.150 bonds (distance) P-C4' energy: -47.736 flat angles C4'-P-C4' energy: -61.285 flat angles P-C4'-P energy: -42.420 tors. eta vs tors. theta energy: -70.665 Dist. restrs. and SS energy: 12.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -935.891474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.891474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.081642 (E_RNA) where: Base-Base interactions energy: -711.441 where: short stacking energy: -273.798 Base-Backbone interact. energy: 5.818 local terms energy: -245.458490 where: bonds (distance) C4'-P energy: -42.937 bonds (distance) P-C4' energy: -43.522 flat angles C4'-P-C4' energy: -44.615 flat angles P-C4'-P energy: -39.375 tors. eta vs tors. theta energy: -75.010 Dist. restrs. and SS energy: 15.190 (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: 4 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -901.000114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.000114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.542884 (E_RNA) where: Base-Base interactions energy: -673.388 where: short stacking energy: -261.553 Base-Backbone interact. energy: -0.169 local terms energy: -248.986442 where: bonds (distance) C4'-P energy: -44.796 bonds (distance) P-C4' energy: -43.902 flat angles C4'-P-C4' energy: -48.430 flat angles P-C4'-P energy: -37.317 tors. eta vs tors. theta energy: -74.542 Dist. restrs. and SS energy: 21.543 (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: 6 ===================================== Write number: 499 Temperature: 0.900000 Total energy: -1127.373901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.373901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.832585 (E_RNA) where: Base-Base interactions energy: -810.179 where: short stacking energy: -330.633 Base-Backbone interact. energy: 4.977 local terms energy: -338.630413 where: bonds (distance) C4'-P energy: -65.322 bonds (distance) P-C4' energy: -59.086 flat angles C4'-P-C4' energy: -65.564 flat angles P-C4'-P energy: -48.302 tors. eta vs tors. theta energy: -100.357 Dist. restrs. and SS energy: 16.459 (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: 3 ===================================== Write number: 499 Temperature: 0.950000 Total energy: -1121.430443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.430443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.050432 (E_RNA) where: Base-Base interactions energy: -816.690 where: short stacking energy: -342.315 Base-Backbone interact. energy: 1.464 local terms energy: -325.824457 where: bonds (distance) C4'-P energy: -51.468 bonds (distance) P-C4' energy: -57.555 flat angles C4'-P-C4' energy: -73.451 flat angles P-C4'-P energy: -47.617 tors. eta vs tors. theta energy: -95.733 Dist. restrs. and SS energy: 19.620 (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: 5 ===================================== Write number: 499 Temperature: 1.000000 Total energy: -1072.517593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.517593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.271465 (E_RNA) where: Base-Base interactions energy: -781.613 where: short stacking energy: -304.386 Base-Backbone interact. energy: 1.987 local terms energy: -307.645527 where: bonds (distance) C4'-P energy: -52.838 bonds (distance) P-C4' energy: -65.077 flat angles C4'-P-C4' energy: -62.020 flat angles P-C4'-P energy: -42.071 tors. eta vs tors. theta energy: -85.640 Dist. restrs. and SS energy: 14.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 499 Temperature: 1.050000 Total energy: -1059.366094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.366094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.776003 (E_RNA) where: Base-Base interactions energy: -783.098 where: short stacking energy: -314.622 Base-Backbone interact. energy: 0.813 local terms energy: -291.490867 where: bonds (distance) C4'-P energy: -39.002 bonds (distance) P-C4' energy: -49.040 flat angles C4'-P-C4' energy: -61.952 flat angles P-C4'-P energy: -48.542 tors. eta vs tors. theta energy: -92.955 Dist. restrs. and SS energy: 14.410 (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: 2 ===================================== Write number: 499 Temperature: 1.100000 Total energy: -1042.567623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.567623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.551471 (E_RNA) where: Base-Base interactions energy: -779.566 where: short stacking energy: -324.671 Base-Backbone interact. energy: 0.602 local terms energy: -279.586758 where: bonds (distance) C4'-P energy: -52.336 bonds (distance) P-C4' energy: -42.481 flat angles C4'-P-C4' energy: -57.021 flat angles P-C4'-P energy: -37.316 tors. eta vs tors. theta energy: -90.434 Dist. restrs. and SS energy: 15.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 499 Temperature: 1.150000 Total energy: -1012.898495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.898495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.221027 (E_RNA) where: Base-Base interactions energy: -743.998 where: short stacking energy: -288.717 Base-Backbone interact. energy: 4.708 local terms energy: -293.930654 where: bonds (distance) C4'-P energy: -53.051 bonds (distance) P-C4' energy: -54.400 flat angles C4'-P-C4' energy: -60.124 flat angles P-C4'-P energy: -37.549 tors. eta vs tors. theta energy: -88.806 Dist. restrs. and SS energy: 20.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 499 Temperature: 1.200000 Total energy: -992.595102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.595102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.524557 (E_RNA) where: Base-Base interactions energy: -732.916 where: short stacking energy: -290.557 Base-Backbone interact. energy: -2.022 local terms energy: -275.586294 where: bonds (distance) C4'-P energy: -43.747 bonds (distance) P-C4' energy: -50.217 flat angles C4'-P-C4' energy: -61.393 flat angles P-C4'-P energy: -36.861 tors. eta vs tors. theta energy: -83.367 Dist. restrs. and SS energy: 17.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 499 Temperature: 1.250000 Total energy: -971.061774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.061774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.349714 (E_RNA) where: Base-Base interactions energy: -729.772 where: short stacking energy: -279.884 Base-Backbone interact. energy: -1.170 local terms energy: -254.407450 where: bonds (distance) C4'-P energy: -46.882 bonds (distance) P-C4' energy: -44.572 flat angles C4'-P-C4' energy: -48.425 flat angles P-C4'-P energy: -29.894 tors. eta vs tors. theta energy: -84.635 Dist. restrs. and SS energy: 14.288 (S_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: 499 Temperature: 1.300000 Total energy: -897.519710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.519710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.108962 (E_RNA) where: Base-Base interactions energy: -649.263 where: short stacking energy: -231.583 Base-Backbone interact. energy: -1.615 local terms energy: -262.231216 where: bonds (distance) C4'-P energy: -47.226 bonds (distance) P-C4' energy: -49.114 flat angles C4'-P-C4' energy: -60.251 flat angles P-C4'-P energy: -41.428 tors. eta vs tors. theta energy: -64.211 Dist. restrs. and SS energy: 15.589 (S_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: 499 Temperature: 1.350000 Total energy: -901.572291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.572291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.836140 (E_RNA) where: Base-Base interactions energy: -695.349 where: short stacking energy: -259.408 Base-Backbone interact. energy: -0.304 local terms energy: -226.182987 where: bonds (distance) C4'-P energy: -41.480 bonds (distance) P-C4' energy: -46.887 flat angles C4'-P-C4' energy: -45.990 flat angles P-C4'-P energy: -26.848 tors. eta vs tors. theta energy: -64.977 Dist. restrs. and SS energy: 20.264 (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: 3 ===================================== Write number: 500 Temperature: 0.900000 Total energy: -1107.520747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.520747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.958240 (E_RNA) where: Base-Base interactions energy: -797.500 where: short stacking energy: -323.407 Base-Backbone interact. energy: 0.298 local terms energy: -330.756558 where: bonds (distance) C4'-P energy: -56.239 bonds (distance) P-C4' energy: -62.100 flat angles C4'-P-C4' energy: -66.680 flat angles P-C4'-P energy: -52.213 tors. eta vs tors. theta energy: -93.525 Dist. restrs. and SS energy: 20.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 500 Temperature: 0.950000 Total energy: -1103.733349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.733349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.984704 (E_RNA) where: Base-Base interactions energy: -818.882 where: short stacking energy: -334.475 Base-Backbone interact. energy: 5.028 local terms energy: -306.130697 where: bonds (distance) C4'-P energy: -45.659 bonds (distance) P-C4' energy: -52.873 flat angles C4'-P-C4' energy: -66.136 flat angles P-C4'-P energy: -45.625 tors. eta vs tors. theta energy: -95.838 Dist. restrs. and SS energy: 16.251 (S_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: 500 Temperature: 1.000000 Total energy: -1063.711027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.711027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.309074 (E_RNA) where: Base-Base interactions energy: -778.592 where: short stacking energy: -310.716 Base-Backbone interact. energy: -1.300 local terms energy: -299.416993 where: bonds (distance) C4'-P energy: -51.727 bonds (distance) P-C4' energy: -54.900 flat angles C4'-P-C4' energy: -59.707 flat angles P-C4'-P energy: -44.217 tors. eta vs tors. theta energy: -88.866 Dist. restrs. and SS energy: 15.598 (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: 9 ===================================== Write number: 500 Temperature: 1.050000 Total energy: -1049.793170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.793170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.740419 (E_RNA) where: Base-Base interactions energy: -764.220 where: short stacking energy: -301.003 Base-Backbone interact. energy: 0.495 local terms energy: -301.016096 where: bonds (distance) C4'-P energy: -45.687 bonds (distance) P-C4' energy: -51.317 flat angles C4'-P-C4' energy: -70.967 flat angles P-C4'-P energy: -44.706 tors. eta vs tors. theta energy: -88.340 Dist. restrs. and SS energy: 14.947 (S_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: 500 Temperature: 1.100000 Total energy: -1045.107921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.107921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.908456 (E_RNA) where: Base-Base interactions energy: -769.116 where: short stacking energy: -304.440 Base-Backbone interact. energy: 3.323 local terms energy: -295.114838 where: bonds (distance) C4'-P energy: -44.424 bonds (distance) P-C4' energy: -45.400 flat angles C4'-P-C4' energy: -62.568 flat angles P-C4'-P energy: -49.283 tors. eta vs tors. theta energy: -93.440 Dist. restrs. and SS energy: 15.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 500 Temperature: 1.150000 Total energy: -1051.979605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.979605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.349353 (E_RNA) where: Base-Base interactions energy: -784.706 where: short stacking energy: -320.641 Base-Backbone interact. energy: -1.272 local terms energy: -287.370717 where: bonds (distance) C4'-P energy: -41.089 bonds (distance) P-C4' energy: -55.544 flat angles C4'-P-C4' energy: -62.427 flat angles P-C4'-P energy: -35.791 tors. eta vs tors. theta energy: -92.521 Dist. restrs. and SS energy: 21.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 500 Temperature: 1.200000 Total energy: -1023.253119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.253119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.841333 (E_RNA) where: Base-Base interactions energy: -756.682 where: short stacking energy: -299.885 Base-Backbone interact. energy: 4.344 local terms energy: -287.503341 where: bonds (distance) C4'-P energy: -55.214 bonds (distance) P-C4' energy: -46.947 flat angles C4'-P-C4' energy: -55.273 flat angles P-C4'-P energy: -39.453 tors. eta vs tors. theta energy: -90.616 Dist. restrs. and SS energy: 16.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 500 Temperature: 1.250000 Total energy: -982.778579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.778579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.254820 (E_RNA) where: Base-Base interactions energy: -729.644 where: short stacking energy: -302.937 Base-Backbone interact. energy: -0.908 local terms energy: -268.702955 where: bonds (distance) C4'-P energy: -46.966 bonds (distance) P-C4' energy: -41.712 flat angles C4'-P-C4' energy: -60.880 flat angles P-C4'-P energy: -37.285 tors. eta vs tors. theta energy: -81.860 Dist. restrs. and SS energy: 16.476 (S_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: 500 Temperature: 1.300000 Total energy: -903.028345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.028345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.805526 (E_RNA) where: Base-Base interactions energy: -658.897 where: short stacking energy: -252.648 Base-Backbone interact. energy: 0.746 local terms energy: -264.653920 where: bonds (distance) C4'-P energy: -55.303 bonds (distance) P-C4' energy: -47.384 flat angles C4'-P-C4' energy: -54.902 flat angles P-C4'-P energy: -36.019 tors. eta vs tors. theta energy: -71.045 Dist. restrs. and SS energy: 19.777 (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: 8 ===================================== Write number: 500 Temperature: 1.350000 Total energy: -887.445312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.445312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.046283 (E_RNA) where: Base-Base interactions energy: -667.914 where: short stacking energy: -251.298 Base-Backbone interact. energy: 7.122 local terms energy: -240.253572 where: bonds (distance) C4'-P energy: -41.091 bonds (distance) P-C4' energy: -44.106 flat angles C4'-P-C4' energy: -57.560 flat angles P-C4'-P energy: -30.326 tors. eta vs tors. theta energy: -67.170 Dist. restrs. and SS energy: 13.601 (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: 3 ===================================== Write number: 501 Temperature: 0.900000 Total energy: -1107.172755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.172755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.109518 (E_RNA) where: Base-Base interactions energy: -795.669 where: short stacking energy: -318.312 Base-Backbone interact. energy: 0.061 local terms energy: -327.502191 where: bonds (distance) C4'-P energy: -55.246 bonds (distance) P-C4' energy: -57.556 flat angles C4'-P-C4' energy: -71.489 flat angles P-C4'-P energy: -46.636 tors. eta vs tors. theta energy: -96.575 Dist. restrs. and SS energy: 15.937 (S_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: 501 Temperature: 0.950000 Total energy: -1100.899785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.899785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.283889 (E_RNA) where: Base-Base interactions energy: -798.100 where: short stacking energy: -313.540 Base-Backbone interact. energy: 5.046 local terms energy: -324.230261 where: bonds (distance) C4'-P energy: -60.740 bonds (distance) P-C4' energy: -64.933 flat angles C4'-P-C4' energy: -60.758 flat angles P-C4'-P energy: -48.835 tors. eta vs tors. theta energy: -88.965 Dist. restrs. and SS energy: 16.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 501 Temperature: 1.000000 Total energy: -1104.293499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.293499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.263984 (E_RNA) where: Base-Base interactions energy: -812.346 where: short stacking energy: -332.484 Base-Backbone interact. energy: 4.789 local terms energy: -312.706309 where: bonds (distance) C4'-P energy: -57.870 bonds (distance) P-C4' energy: -52.081 flat angles C4'-P-C4' energy: -58.718 flat angles P-C4'-P energy: -46.102 tors. eta vs tors. theta energy: -97.936 Dist. restrs. and SS energy: 15.970 (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: 10 ===================================== Write number: 501 Temperature: 1.050000 Total energy: -1049.013040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.013040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.580522 (E_RNA) where: Base-Base interactions energy: -771.453 where: short stacking energy: -299.006 Base-Backbone interact. energy: -0.147 local terms energy: -296.980000 where: bonds (distance) C4'-P energy: -49.086 bonds (distance) P-C4' energy: -54.876 flat angles C4'-P-C4' energy: -67.169 flat angles P-C4'-P energy: -41.096 tors. eta vs tors. theta energy: -84.753 Dist. restrs. and SS energy: 19.567 (S_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: 501 Temperature: 1.100000 Total energy: -1038.345340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.345340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.043001 (E_RNA) where: Base-Base interactions energy: -763.542 where: short stacking energy: -312.464 Base-Backbone interact. energy: -0.036 local terms energy: -290.464851 where: bonds (distance) C4'-P energy: -55.621 bonds (distance) P-C4' energy: -50.033 flat angles C4'-P-C4' energy: -63.134 flat angles P-C4'-P energy: -29.714 tors. eta vs tors. theta energy: -91.963 Dist. restrs. and SS energy: 15.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 501 Temperature: 1.150000 Total energy: -1002.779751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.779751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.015625 (E_RNA) where: Base-Base interactions energy: -731.755 where: short stacking energy: -289.869 Base-Backbone interact. energy: 3.767 local terms energy: -294.027909 where: bonds (distance) C4'-P energy: -56.012 bonds (distance) P-C4' energy: -47.601 flat angles C4'-P-C4' energy: -58.540 flat angles P-C4'-P energy: -47.796 tors. eta vs tors. theta energy: -84.079 Dist. restrs. and SS energy: 19.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 501 Temperature: 1.200000 Total energy: -992.836308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.836308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.322691 (E_RNA) where: Base-Base interactions energy: -733.480 where: short stacking energy: -295.095 Base-Backbone interact. energy: 4.364 local terms energy: -277.207041 where: bonds (distance) C4'-P energy: -42.710 bonds (distance) P-C4' energy: -56.675 flat angles C4'-P-C4' energy: -59.769 flat angles P-C4'-P energy: -39.116 tors. eta vs tors. theta energy: -78.936 Dist. restrs. and SS energy: 13.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 501 Temperature: 1.250000 Total energy: -944.039837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.039837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.972484 (E_RNA) where: Base-Base interactions energy: -699.801 where: short stacking energy: -287.519 Base-Backbone interact. energy: -0.687 local terms energy: -261.484082 where: bonds (distance) C4'-P energy: -46.848 bonds (distance) P-C4' energy: -43.916 flat angles C4'-P-C4' energy: -55.330 flat angles P-C4'-P energy: -38.353 tors. eta vs tors. theta energy: -77.036 Dist. restrs. and SS energy: 17.933 (S_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: 501 Temperature: 1.300000 Total energy: -938.501314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.501314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.737261 (E_RNA) where: Base-Base interactions energy: -700.215 where: short stacking energy: -270.194 Base-Backbone interact. energy: 1.563 local terms energy: -257.085272 where: bonds (distance) C4'-P energy: -48.044 bonds (distance) P-C4' energy: -37.660 flat angles C4'-P-C4' energy: -56.821 flat angles P-C4'-P energy: -38.429 tors. eta vs tors. theta energy: -76.130 Dist. restrs. and SS energy: 17.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 501 Temperature: 1.350000 Total energy: -879.532456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.532456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.134452 (E_RNA) where: Base-Base interactions energy: -649.983 where: short stacking energy: -248.087 Base-Backbone interact. energy: 5.000 local terms energy: -250.151197 where: bonds (distance) C4'-P energy: -51.781 bonds (distance) P-C4' energy: -45.960 flat angles C4'-P-C4' energy: -57.371 flat angles P-C4'-P energy: -33.592 tors. eta vs tors. theta energy: -61.446 Dist. restrs. and SS energy: 15.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) replica 5 ended at temp. level: 1, temp: 0.900000 for this replica: moves confirmed at first: 40154819 moves confirmed later: 44029155 all moves confirmed: 84183974 percent of confirmed moves: 10.522997 current total energy: -1042.169341 recalc. total energy: -1042.169341 replica 3 ended at temp. level: 2, temp: 0.950000 for this replica: moves confirmed at first: 37768889 moves confirmed later: 41004813 all moves confirmed: 78773702 percent of confirmed moves: 9.846713 current total energy: -1054.371628 recalc. total energy: -1054.371628 replica 6 ended at temp. level: 3, temp: 1.000000 for this replica: moves confirmed at first: 44580554 moves confirmed later: 49218605 all moves confirmed: 93799159 percent of confirmed moves: 11.724895 current total energy: -998.256157 recalc. total energy: -998.256157 replica 10 ended at temp. level: 4, temp: 1.050000 for this replica: moves confirmed at first: 38826706 moves confirmed later: 42304681 all moves confirmed: 81131387 percent of confirmed moves: 10.141423 current total energy: -933.464630 recalc. total energy: -933.464630 replica 2 ended at temp. level: 5, temp: 1.100000 for this replica: moves confirmed at first: 38553613 moves confirmed later: 41863668 all moves confirmed: 80417281 percent of confirmed moves: 10.052160 current total energy: -944.744091 recalc. total energy: -944.744091 replica 9 ended at temp. level: 6, temp: 1.150000 for this replica: moves confirmed at first: 38930648 moves confirmed later: 42552663 all moves confirmed: 81483311 percent of confirmed moves: 10.185414 current total energy: -960.023951 recalc. total energy: -960.023951 replica 7 ended at temp. level: 7, temp: 1.200000 for this replica: moves confirmed at first: 38400443 moves confirmed later: 41771298 all moves confirmed: 80171741 percent of confirmed moves: 10.021468 current total energy: -898.592751 recalc. total energy: -898.592751 replica 1 ended at temp. level: 8, temp: 1.250000 for this replica: moves confirmed at first: 38473673 moves confirmed later: 41856648 all moves confirmed: 80330321 percent of confirmed moves: 10.041290 current total energy: -822.221330 recalc. total energy: -822.221330 replica 8 ended at temp. level: 9, temp: 1.300000 for this replica: moves confirmed at first: 40064441 moves confirmed later: 43831962 all moves confirmed: 83896403 percent of confirmed moves: 10.487050 current total energy: -849.993820 recalc. total energy: -849.993820 replica 4 ended at temp. level: 10, temp: 1.350000 for this replica: moves confirmed at first: 38140650 moves confirmed later: 41518734 all moves confirmed: 79659384 percent of confirmed moves: 9.957423 current total energy: -750.826459 recalc. total energy: -750.826459 out arg RESULTS//1/9dcf-3d247f19_01 Time of doing 8000000 iterations: 17404.947 seconds