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/BECN1_3UTR-85c2b965/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1_3UTR-85c2b965/inputs/seq.fa: 1 curr_seq: _GUUUGAGAUGCACAGUUGGAUAAUGUGGGAAAAUGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGCUUGAAAUUUAACACUUUUCACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUUGAGAUGCACAGUUGGAUAAUGUGGGAAAAUGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGCUUGAAAUUUAACACUUUUCACU 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 100 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: 505 n_atoms_counter: 505 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((.(((((((((.........)))).........))))))))).....((((((((........)))))))).....(((((.........))))).._ nucl1: 13, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 12, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 11, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 10, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 9, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 8, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 7, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 6, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 5, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 3, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 2, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 1, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 0, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 57, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 56, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 55, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 54, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 53, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 52, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 51, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 50, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 83, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 82, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 81, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 80, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 79, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 97 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 100.000000 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/BECN1_3UTR-85c2b965/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1_3UTR-85c2b965/inputs/seq.fa: 1 curr_seq: _GUUUGAGAUGCACAGUUGGAUAAUGUGGGAAAAUGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGCUUGAAAUUUAACACUUUUCACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUUGAGAUGCACAGUUGGAUAAUGUGGGAAAAUGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGCUUGAAAUUUAACACUUUUCACU 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 100 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: 505 n_atoms_counter: 505 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((.(((((((((.........)))).........))))))))).....((((((((........)))))))).....(((((.........))))).._ nucl1: 13, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 12, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 11, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 10, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 9, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 8, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 7, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 6, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 5, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 3, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 2, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 1, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 0, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 57, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 56, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 55, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 54, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 53, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 52, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 51, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 50, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 83, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 82, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 81, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 80, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 79, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 97 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 100.000000 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/BECN1_3UTR-85c2b965/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1_3UTR-85c2b965/inputs/seq.fa: 1 curr_seq: _GUUUGAGAUGCACAGUUGGAUAAUGUGGGAAAAUGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGCUUGAAAUUUAACACUUUUCACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUUGAGAUGCACAGUUGGAUAAUGUGGGAAAAUGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGCUUGAAAUUUAACACUUUUCACU 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 100 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: 505 n_atoms_counter: 505 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((.(((((((((.........)))).........))))))))).....((((((((........)))))))).....(((((.........))))).._ nucl1: 13, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 12, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 11, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 10, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 9, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 8, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 7, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 6, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 5, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 3, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 2, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 1, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 0, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 57, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 56, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 55, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 54, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 53, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 52, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 51, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 50, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 83, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 82, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 81, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 80, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 79, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 97 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 100.000000 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/BECN1_3UTR-85c2b965/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1_3UTR-85c2b965/inputs/seq.fa: 1 curr_seq: _GUUUGAGAUGCACAGUUGGAUAAUGUGGGAAAAUGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGCUUGAAAUUUAACACUUUUCACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUUGAGAUGCACAGUUGGAUAAUGUGGGAAAAUGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGCUUGAAAUUUAACACUUUUCACU 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 100 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: 505 n_atoms_counter: 505 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((.(((((((((.........)))).........))))))))).....((((((((........)))))))).....(((((.........))))).._ nucl1: 13, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 12, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 11, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 10, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 9, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 8, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 7, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 6, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 5, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 3, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 2, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 1, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 0, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 57, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 56, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 55, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 54, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 53, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 52, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 51, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 50, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 83, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 82, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 81, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 80, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 79, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 97 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 100.000000 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/BECN1_3UTR-85c2b965/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1_3UTR-85c2b965/inputs/seq.fa: 1 curr_seq: _GUUUGAGAUGCACAGUUGGAUAAUGUGGGAAAAUGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGCUUGAAAUUUAACACUUUUCACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUUGAGAUGCACAGUUGGAUAAUGUGGGAAAAUGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGCUUGAAAUUUAACACUUUUCACU 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 100 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: 505 n_atoms_counter: 505 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((.(((((((((.........)))).........))))))))).....((((((((........)))))))).....(((((.........))))).._ nucl1: 13, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 12, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 11, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 10, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 9, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 8, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 7, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 6, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 5, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 3, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 2, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 1, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 0, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 57, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 56, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 55, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 54, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 53, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 52, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 51, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 50, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 83, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 82, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 81, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 80, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 79, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 97 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 100.000000 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/BECN1_3UTR-85c2b965/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1_3UTR-85c2b965/inputs/seq.fa: 1 curr_seq: _GUUUGAGAUGCACAGUUGGAUAAUGUGGGAAAAUGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGCUUGAAAUUUAACACUUUUCACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUUGAGAUGCACAGUUGGAUAAUGUGGGAAAAUGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGCUUGAAAUUUAACACUUUUCACU 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 100 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: 505 n_atoms_counter: 505 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((.(((((((((.........)))).........))))))))).....((((((((........)))))))).....(((((.........))))).._ nucl1: 13, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 12, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 11, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 10, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 9, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 8, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 7, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 6, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 5, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 3, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 2, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 1, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 0, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 57, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 56, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 55, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 54, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 53, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 52, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 51, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 50, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 83, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 82, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 81, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 80, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 79, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 97 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 100.000000 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/BECN1_3UTR-85c2b965/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1_3UTR-85c2b965/inputs/seq.fa: 1 curr_seq: _GUUUGAGAUGCACAGUUGGAUAAUGUGGGAAAAUGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGCUUGAAAUUUAACACUUUUCACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUUGAGAUGCACAGUUGGAUAAUGUGGGAAAAUGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGCUUGAAAUUUAACACUUUUCACU 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 100 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: 505 n_atoms_counter: 505 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((.(((((((((.........)))).........))))))))).....((((((((........)))))))).....(((((.........))))).._ nucl1: 13, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 12, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 11, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 10, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 9, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 8, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 7, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 6, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 5, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 3, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 2, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 1, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 0, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 57, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 56, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 55, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 54, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 53, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 52, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 51, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 50, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 83, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 82, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 81, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 80, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 79, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 97 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 100.000000 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/BECN1_3UTR-85c2b965/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1_3UTR-85c2b965/inputs/seq.fa: 1 curr_seq: _GUUUGAGAUGCACAGUUGGAUAAUGUGGGAAAAUGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGCUUGAAAUUUAACACUUUUCACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUUGAGAUGCACAGUUGGAUAAUGUGGGAAAAUGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGCUUGAAAUUUAACACUUUUCACU 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 100 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: 505 n_atoms_counter: 505 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((.(((((((((.........)))).........))))))))).....((((((((........)))))))).....(((((.........))))).._ nucl1: 13, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 12, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 11, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 10, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 9, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 8, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 7, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 6, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 5, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 3, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 2, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 1, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 0, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 57, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 56, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 55, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 54, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 53, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 52, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 51, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 50, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 83, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 82, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 81, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 80, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 79, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 97 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 100.000000 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/BECN1_3UTR-85c2b965/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1_3UTR-85c2b965/inputs/seq.fa: 1 curr_seq: _GUUUGAGAUGCACAGUUGGAUAAUGUGGGAAAAUGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGCUUGAAAUUUAACACUUUUCACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUUGAGAUGCACAGUUGGAUAAUGUGGGAAAAUGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGCUUGAAAUUUAACACUUUUCACU 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 100 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: 505 n_atoms_counter: 505 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((.(((((((((.........)))).........))))))))).....((((((((........)))))))).....(((((.........))))).._ nucl1: 13, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 12, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 11, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 10, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 9, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 8, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 7, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 6, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 5, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 3, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 2, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 1, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 0, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 57, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 56, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 55, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 54, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 53, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 52, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 51, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 50, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 83, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 82, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 81, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 80, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 79, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 97 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 100.000000 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/BECN1_3UTR-85c2b965/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/BECN1_3UTR-85c2b965/inputs/seq.fa: 1 curr_seq: _GUUUGAGAUGCACAGUUGGAUAAUGUGGGAAAAUGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGCUUGAAAUUUAACACUUUUCACU_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: GUUUGAGAUGCACAGUUGGAUAAUGUGGGAAAAUGACAUCUAAGCUUUACCUGGUCACCAUGUGAUGUGAUCAGAUGCUUGAAAUUUAACACUUUUCACU 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 100 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: 505 n_atoms_counter: 505 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 RNAStructure::secondStrcWeight = 1.000000 chain: 1: _((((.(((((((((.........)))).........))))))))).....((((((((........)))))))).....(((((.........))))).._ nucl1: 13, chain1: 0, <---> nucl2: 23, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 13, chainIndex_2: 0, nuclIndex_2: 23 nucl1: 12, chain1: 0, <---> nucl2: 24, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 12, chainIndex_2: 0, nuclIndex_2: 24 nucl1: 11, chain1: 0, <---> nucl2: 25, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 11, chainIndex_2: 0, nuclIndex_2: 25 nucl1: 10, chain1: 0, <---> nucl2: 26, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 10, chainIndex_2: 0, nuclIndex_2: 26 nucl1: 9, chain1: 0, <---> nucl2: 36, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 9, chainIndex_2: 0, nuclIndex_2: 36 nucl1: 8, chain1: 0, <---> nucl2: 37, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 8, chainIndex_2: 0, nuclIndex_2: 37 nucl1: 7, chain1: 0, <---> nucl2: 38, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 7, chainIndex_2: 0, nuclIndex_2: 38 nucl1: 6, chain1: 0, <---> nucl2: 39, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 6, chainIndex_2: 0, nuclIndex_2: 39 nucl1: 5, chain1: 0, <---> nucl2: 40, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 5, chainIndex_2: 0, nuclIndex_2: 40 nucl1: 3, chain1: 0, <---> nucl2: 41, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 3, chainIndex_2: 0, nuclIndex_2: 41 nucl1: 2, chain1: 0, <---> nucl2: 42, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 2, chainIndex_2: 0, nuclIndex_2: 42 nucl1: 1, chain1: 0, <---> nucl2: 43, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 1, chainIndex_2: 0, nuclIndex_2: 43 nucl1: 0, chain1: 0, <---> nucl2: 44, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 0, chainIndex_2: 0, nuclIndex_2: 44 nucl1: 57, chain1: 0, <---> nucl2: 66, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 57, chainIndex_2: 0, nuclIndex_2: 66 nucl1: 56, chain1: 0, <---> nucl2: 67, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 56, chainIndex_2: 0, nuclIndex_2: 67 nucl1: 55, chain1: 0, <---> nucl2: 68, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 55, chainIndex_2: 0, nuclIndex_2: 68 nucl1: 54, chain1: 0, <---> nucl2: 69, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 54, chainIndex_2: 0, nuclIndex_2: 69 nucl1: 53, chain1: 0, <---> nucl2: 70, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 53, chainIndex_2: 0, nuclIndex_2: 70 nucl1: 52, chain1: 0, <---> nucl2: 71, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 52, chainIndex_2: 0, nuclIndex_2: 71 nucl1: 51, chain1: 0, <---> nucl2: 72, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 51, chainIndex_2: 0, nuclIndex_2: 72 nucl1: 50, chain1: 0, <---> nucl2: 73, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 50, chainIndex_2: 0, nuclIndex_2: 73 nucl1: 83, chain1: 0, <---> nucl2: 93, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 83, chainIndex_2: 0, nuclIndex_2: 93 nucl1: 82, chain1: 0, <---> nucl2: 94, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 82, chainIndex_2: 0, nuclIndex_2: 94 nucl1: 81, chain1: 0, <---> nucl2: 95, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 81, chainIndex_2: 0, nuclIndex_2: 95 nucl1: 80, chain1: 0, <---> nucl2: 96, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 80, chainIndex_2: 0, nuclIndex_2: 96 nucl1: 79, chain1: 0, <---> nucl2: 97, chain2: 0 secondary structure restraint added: chainIndex_1: 0, nuclIndex_1: 79, chainIndex_2: 0, nuclIndex_2: 97 RNAStructure::tertiaryStrcWeight = 1.000000 EntireStructure::rnaStruct limitingSphereRadius : 100.000000 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: 1573.150046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1573.150046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.298104 (E_RNA) where: Base-Base interactions energy: -1.852 where: short stacking energy: -1.852 Base-Backbone interact. energy: -0.000 local terms energy: -389.446403 where: bonds (distance) C4'-P energy: -97.158 bonds (distance) P-C4' energy: -90.360 flat angles C4'-P-C4' energy: -73.422 flat angles P-C4'-P energy: -83.987 tors. eta vs tors. theta energy: -44.519 Dist. restrs. and SS energy: 1964.448 (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: 1 Temperature: 0.950000 Total energy: 1573.150046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1573.150046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.298104 (E_RNA) where: Base-Base interactions energy: -1.852 where: short stacking energy: -1.852 Base-Backbone interact. energy: -0.000 local terms energy: -389.446403 where: bonds (distance) C4'-P energy: -97.158 bonds (distance) P-C4' energy: -90.360 flat angles C4'-P-C4' energy: -73.422 flat angles P-C4'-P energy: -83.987 tors. eta vs tors. theta energy: -44.519 Dist. restrs. and SS energy: 1964.448 (S_DIST_RNA) chem. 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: 1573.150046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1573.150046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.298104 (E_RNA) where: Base-Base interactions energy: -1.852 where: short stacking energy: -1.852 Base-Backbone interact. energy: -0.000 local terms energy: -389.446403 where: bonds (distance) C4'-P energy: -97.158 bonds (distance) P-C4' energy: -90.360 flat angles C4'-P-C4' energy: -73.422 flat angles P-C4'-P energy: -83.987 tors. eta vs tors. theta energy: -44.519 Dist. restrs. and SS energy: 1964.448 (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: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: 1573.150046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1573.150046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.298104 (E_RNA) where: Base-Base interactions energy: -1.852 where: short stacking energy: -1.852 Base-Backbone interact. energy: -0.000 local terms energy: -389.446403 where: bonds (distance) C4'-P energy: -97.158 bonds (distance) P-C4' energy: -90.360 flat angles C4'-P-C4' energy: -73.422 flat angles P-C4'-P energy: -83.987 tors. eta vs tors. theta energy: -44.519 Dist. restrs. and SS energy: 1964.448 (S_DIST_RNA) chem. 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: 1573.150046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1573.150046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.298104 (E_RNA) where: Base-Base interactions energy: -1.852 where: short stacking energy: -1.852 Base-Backbone interact. energy: -0.000 local terms energy: -389.446403 where: bonds (distance) C4'-P energy: -97.158 bonds (distance) P-C4' energy: -90.360 flat angles C4'-P-C4' energy: -73.422 flat angles P-C4'-P energy: -83.987 tors. eta vs tors. theta energy: -44.519 Dist. restrs. and SS energy: 1964.448 (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: 6 ===================================== Write number: 1 Temperature: 1.150000 Total energy: 1573.150046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1573.150046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.298104 (E_RNA) where: Base-Base interactions energy: -1.852 where: short stacking energy: -1.852 Base-Backbone interact. energy: -0.000 local terms energy: -389.446403 where: bonds (distance) C4'-P energy: -97.158 bonds (distance) P-C4' energy: -90.360 flat angles C4'-P-C4' energy: -73.422 flat angles P-C4'-P energy: -83.987 tors. eta vs tors. theta energy: -44.519 Dist. restrs. and SS energy: 1964.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: 1573.150046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1573.150046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.298104 (E_RNA) where: Base-Base interactions energy: -1.852 where: short stacking energy: -1.852 Base-Backbone interact. energy: -0.000 local terms energy: -389.446403 where: bonds (distance) C4'-P energy: -97.158 bonds (distance) P-C4' energy: -90.360 flat angles C4'-P-C4' energy: -73.422 flat angles P-C4'-P energy: -83.987 tors. eta vs tors. theta energy: -44.519 Dist. restrs. and SS energy: 1964.448 (S_DIST_RNA) chem. 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: 1573.150046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1573.150046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.298104 (E_RNA) where: Base-Base interactions energy: -1.852 where: short stacking energy: -1.852 Base-Backbone interact. energy: -0.000 local terms energy: -389.446403 where: bonds (distance) C4'-P energy: -97.158 bonds (distance) P-C4' energy: -90.360 flat angles C4'-P-C4' energy: -73.422 flat angles P-C4'-P energy: -83.987 tors. eta vs tors. theta energy: -44.519 Dist. restrs. and SS energy: 1964.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: 1573.150046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1573.150046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.298104 (E_RNA) where: Base-Base interactions energy: -1.852 where: short stacking energy: -1.852 Base-Backbone interact. energy: -0.000 local terms energy: -389.446403 where: bonds (distance) C4'-P energy: -97.158 bonds (distance) P-C4' energy: -90.360 flat angles C4'-P-C4' energy: -73.422 flat angles P-C4'-P energy: -83.987 tors. eta vs tors. theta energy: -44.519 Dist. restrs. and SS energy: 1964.448 (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: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: 1573.150046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: 1573.150046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.298104 (E_RNA) where: Base-Base interactions energy: -1.852 where: short stacking energy: -1.852 Base-Backbone interact. energy: -0.000 local terms energy: -389.446403 where: bonds (distance) C4'-P energy: -97.158 bonds (distance) P-C4' energy: -90.360 flat angles C4'-P-C4' energy: -73.422 flat angles P-C4'-P energy: -83.987 tors. eta vs tors. theta energy: -44.519 Dist. restrs. and SS energy: 1964.448 (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: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -653.005703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.005703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.955907 (E_RNA) where: Base-Base interactions energy: -406.697 where: short stacking energy: -162.359 Base-Backbone interact. energy: -1.016 local terms energy: -257.242342 where: bonds (distance) C4'-P energy: -69.501 bonds (distance) P-C4' energy: -60.133 flat angles C4'-P-C4' energy: -62.166 flat angles P-C4'-P energy: -33.952 tors. eta vs tors. theta energy: -31.490 Dist. restrs. and SS energy: 11.950 (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: 2 Temperature: 0.950000 Total energy: -578.562911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.562911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.228445 (E_RNA) where: Base-Base interactions energy: -350.260 where: short stacking energy: -155.917 Base-Backbone interact. energy: -1.820 local terms energy: -243.147866 where: bonds (distance) C4'-P energy: -56.471 bonds (distance) P-C4' energy: -62.989 flat angles C4'-P-C4' energy: -47.841 flat angles P-C4'-P energy: -43.091 tors. eta vs tors. theta energy: -32.757 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: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -684.063510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.063510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.571871 (E_RNA) where: Base-Base interactions energy: -461.615 where: short stacking energy: -206.533 Base-Backbone interact. energy: 3.227 local terms energy: -257.184469 where: bonds (distance) C4'-P energy: -52.169 bonds (distance) P-C4' energy: -65.553 flat angles C4'-P-C4' energy: -58.415 flat angles P-C4'-P energy: -41.949 tors. eta vs tors. theta energy: -39.098 Dist. restrs. and SS energy: 31.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -665.377618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.377618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.675655 (E_RNA) where: Base-Base interactions energy: -410.352 where: short stacking energy: -196.949 Base-Backbone interact. energy: -2.381 local terms energy: -267.942836 where: bonds (distance) C4'-P energy: -61.556 bonds (distance) P-C4' energy: -62.574 flat angles C4'-P-C4' energy: -61.604 flat angles P-C4'-P energy: -43.013 tors. eta vs tors. theta energy: -39.196 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: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -609.706270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.706270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.130896 (E_RNA) where: Base-Base interactions energy: -388.968 where: short stacking energy: -174.404 Base-Backbone interact. energy: -0.913 local terms energy: -242.250077 where: bonds (distance) C4'-P energy: -59.189 bonds (distance) P-C4' energy: -54.090 flat angles C4'-P-C4' energy: -55.534 flat angles P-C4'-P energy: -40.771 tors. eta vs tors. theta energy: -32.667 Dist. restrs. and SS energy: 22.425 (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: 6 ===================================== Write number: 2 Temperature: 1.150000 Total energy: -608.021729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.021729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.797624 (E_RNA) where: Base-Base interactions energy: -370.596 where: short stacking energy: -154.023 Base-Backbone interact. energy: 0.977 local terms energy: -247.178574 where: bonds (distance) C4'-P energy: -53.612 bonds (distance) P-C4' energy: -62.626 flat angles C4'-P-C4' energy: -53.252 flat angles P-C4'-P energy: -34.159 tors. eta vs tors. theta energy: -43.530 Dist. restrs. and SS energy: 8.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -539.830024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.830024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.077315 (E_RNA) where: Base-Base interactions energy: -357.506 where: short stacking energy: -155.543 Base-Backbone interact. energy: -1.275 local terms energy: -226.295805 where: bonds (distance) C4'-P energy: -51.828 bonds (distance) P-C4' energy: -57.811 flat angles C4'-P-C4' energy: -46.057 flat angles P-C4'-P energy: -39.945 tors. eta vs tors. theta energy: -30.655 Dist. restrs. and SS energy: 45.247 (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: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -570.133958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.133958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.156129 (E_RNA) where: Base-Base interactions energy: -364.537 where: short stacking energy: -143.710 Base-Backbone interact. energy: 0.210 local terms energy: -215.829384 where: bonds (distance) C4'-P energy: -47.078 bonds (distance) P-C4' energy: -57.878 flat angles C4'-P-C4' energy: -44.997 flat angles P-C4'-P energy: -33.669 tors. eta vs tors. theta energy: -32.207 Dist. restrs. and SS energy: 10.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -496.425315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.425315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.013402 (E_RNA) where: Base-Base interactions energy: -304.178 where: short stacking energy: -108.783 Base-Backbone interact. energy: 0.457 local terms energy: -204.293165 where: bonds (distance) C4'-P energy: -57.524 bonds (distance) P-C4' energy: -64.656 flat angles C4'-P-C4' energy: -39.927 flat angles P-C4'-P energy: -27.875 tors. eta vs tors. theta energy: -14.311 Dist. restrs. and SS energy: 11.588 (S_DIST_RNA) chem. 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: -382.553980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.553980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.548771 (E_RNA) where: Base-Base interactions energy: -226.832 where: short stacking energy: -89.950 Base-Backbone interact. energy: 0.930 local terms energy: -195.646707 where: bonds (distance) C4'-P energy: -47.320 bonds (distance) P-C4' energy: -61.411 flat angles C4'-P-C4' energy: -48.649 flat angles P-C4'-P energy: -31.404 tors. eta vs tors. theta energy: -6.863 Dist. restrs. and SS energy: 38.995 (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: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -733.945244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.945244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.310109 (E_RNA) where: Base-Base interactions energy: -470.752 where: short stacking energy: -182.956 Base-Backbone interact. energy: -0.351 local terms energy: -272.207342 where: bonds (distance) C4'-P energy: -65.629 bonds (distance) P-C4' energy: -67.729 flat angles C4'-P-C4' energy: -60.899 flat angles P-C4'-P energy: -38.649 tors. eta vs tors. theta energy: -39.301 Dist. restrs. and SS energy: 9.365 (S_DIST_RNA) chem. 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: -809.401386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.401386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.838884 (E_RNA) where: Base-Base interactions energy: -555.242 where: short stacking energy: -209.909 Base-Backbone interact. energy: -0.818 local terms energy: -269.779647 where: bonds (distance) C4'-P energy: -61.274 bonds (distance) P-C4' energy: -55.532 flat angles C4'-P-C4' energy: -59.441 flat angles P-C4'-P energy: -40.115 tors. eta vs tors. theta energy: -53.417 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: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -604.044288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.044288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.555738 (E_RNA) where: Base-Base interactions energy: -378.130 where: short stacking energy: -159.728 Base-Backbone interact. energy: -0.739 local terms energy: -249.686959 where: bonds (distance) C4'-P energy: -63.700 bonds (distance) P-C4' energy: -64.070 flat angles C4'-P-C4' energy: -58.909 flat angles P-C4'-P energy: -37.064 tors. eta vs tors. theta energy: -25.944 Dist. restrs. and SS energy: 24.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -785.840253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.840253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.366145 (E_RNA) where: Base-Base interactions energy: -514.709 where: short stacking energy: -232.041 Base-Backbone interact. energy: 0.208 local terms energy: -283.864906 where: bonds (distance) C4'-P energy: -62.854 bonds (distance) P-C4' energy: -64.909 flat angles C4'-P-C4' energy: -53.673 flat angles P-C4'-P energy: -35.710 tors. eta vs tors. theta energy: -66.719 Dist. restrs. and SS energy: 12.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -774.076731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.076731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.877582 (E_RNA) where: Base-Base interactions energy: -490.821 where: short stacking energy: -208.156 Base-Backbone interact. energy: -1.736 local terms energy: -291.321061 where: bonds (distance) C4'-P energy: -65.664 bonds (distance) P-C4' energy: -62.497 flat angles C4'-P-C4' energy: -56.624 flat angles P-C4'-P energy: -41.723 tors. eta vs tors. theta energy: -64.812 Dist. restrs. and SS energy: 9.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -712.818646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.818646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.385922 (E_RNA) where: Base-Base interactions energy: -454.298 where: short stacking energy: -198.574 Base-Backbone interact. energy: -1.126 local terms energy: -265.962194 where: bonds (distance) C4'-P energy: -54.705 bonds (distance) P-C4' energy: -59.893 flat angles C4'-P-C4' energy: -62.684 flat angles P-C4'-P energy: -35.364 tors. eta vs tors. theta energy: -53.315 Dist. restrs. and SS energy: 8.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -594.122139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.122139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.832439 (E_RNA) where: Base-Base interactions energy: -376.477 where: short stacking energy: -169.622 Base-Backbone interact. energy: -1.806 local terms energy: -245.549594 where: bonds (distance) C4'-P energy: -56.598 bonds (distance) P-C4' energy: -51.505 flat angles C4'-P-C4' energy: -61.941 flat angles P-C4'-P energy: -32.530 tors. eta vs tors. theta energy: -42.975 Dist. restrs. and SS energy: 29.710 (S_DIST_RNA) chem. 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: -674.431972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.431972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.203235 (E_RNA) where: Base-Base interactions energy: -440.419 where: short stacking energy: -204.130 Base-Backbone interact. energy: -3.418 local terms energy: -236.366520 where: bonds (distance) C4'-P energy: -50.295 bonds (distance) P-C4' energy: -43.854 flat angles C4'-P-C4' energy: -57.251 flat angles P-C4'-P energy: -38.913 tors. eta vs tors. theta energy: -46.053 Dist. restrs. and SS energy: 5.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -540.799043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.799043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.534352 (E_RNA) where: Base-Base interactions energy: -344.554 where: short stacking energy: -141.632 Base-Backbone interact. energy: 0.647 local terms energy: -211.627000 where: bonds (distance) C4'-P energy: -41.631 bonds (distance) P-C4' energy: -49.046 flat angles C4'-P-C4' energy: -45.260 flat angles P-C4'-P energy: -46.542 tors. eta vs tors. theta energy: -29.147 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: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -495.621351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.621351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.698475 (E_RNA) where: Base-Base interactions energy: -321.210 where: short stacking energy: -134.359 Base-Backbone interact. energy: -0.033 local terms energy: -197.455621 where: bonds (distance) C4'-P energy: -55.027 bonds (distance) P-C4' energy: -46.665 flat angles C4'-P-C4' energy: -44.461 flat angles P-C4'-P energy: -29.246 tors. eta vs tors. theta energy: -22.055 Dist. restrs. and SS energy: 23.077 (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: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -865.174901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.174901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.237444 (E_RNA) where: Base-Base interactions energy: -597.694 where: short stacking energy: -209.056 Base-Backbone interact. energy: 0.279 local terms energy: -279.821697 where: bonds (distance) C4'-P energy: -59.198 bonds (distance) P-C4' energy: -69.596 flat angles C4'-P-C4' energy: -56.344 flat angles P-C4'-P energy: -41.074 tors. eta vs tors. theta energy: -53.610 Dist. restrs. and SS energy: 12.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -751.723456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.723456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.215916 (E_RNA) where: Base-Base interactions energy: -505.715 where: short stacking energy: -191.945 Base-Backbone interact. energy: 0.193 local terms energy: -255.694101 where: bonds (distance) C4'-P energy: -56.798 bonds (distance) P-C4' energy: -74.083 flat angles C4'-P-C4' energy: -56.661 flat angles P-C4'-P energy: -27.096 tors. eta vs tors. theta energy: -41.056 Dist. restrs. and SS energy: 9.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -853.819026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.819026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.793443 (E_RNA) where: Base-Base interactions energy: -566.028 where: short stacking energy: -234.735 Base-Backbone interact. energy: -0.886 local terms energy: -294.879832 where: bonds (distance) C4'-P energy: -67.316 bonds (distance) P-C4' energy: -54.642 flat angles C4'-P-C4' energy: -66.776 flat angles P-C4'-P energy: -43.513 tors. eta vs tors. theta energy: -62.634 Dist. restrs. and SS energy: 7.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -639.979241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.979241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.567680 (E_RNA) where: Base-Base interactions energy: -416.727 where: short stacking energy: -162.570 Base-Backbone interact. energy: -1.377 local terms energy: -241.463660 where: bonds (distance) C4'-P energy: -60.827 bonds (distance) P-C4' energy: -55.760 flat angles C4'-P-C4' energy: -58.312 flat angles P-C4'-P energy: -33.237 tors. eta vs tors. theta energy: -33.328 Dist. restrs. and SS energy: 19.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -836.776233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.776233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.992531 (E_RNA) where: Base-Base interactions energy: -556.806 where: short stacking energy: -235.198 Base-Backbone interact. energy: 0.467 local terms energy: -284.653652 where: bonds (distance) C4'-P energy: -63.045 bonds (distance) P-C4' energy: -59.314 flat angles C4'-P-C4' energy: -61.713 flat angles P-C4'-P energy: -37.287 tors. eta vs tors. theta energy: -63.295 Dist. restrs. and SS energy: 4.216 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -777.534552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.534552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.266885 (E_RNA) where: Base-Base interactions energy: -508.883 where: short stacking energy: -227.549 Base-Backbone interact. energy: 0.809 local terms energy: -279.192156 where: bonds (distance) C4'-P energy: -53.509 bonds (distance) P-C4' energy: -69.389 flat angles C4'-P-C4' energy: -51.332 flat angles P-C4'-P energy: -45.267 tors. eta vs tors. theta energy: -59.695 Dist. restrs. and SS energy: 9.732 (S_DIST_RNA) chem. 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: -803.517652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.517652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.611707 (E_RNA) where: Base-Base interactions energy: -568.655 where: short stacking energy: -226.597 Base-Backbone interact. energy: -0.813 local terms energy: -236.143330 where: bonds (distance) C4'-P energy: -45.776 bonds (distance) P-C4' energy: -44.313 flat angles C4'-P-C4' energy: -58.553 flat angles P-C4'-P energy: -29.616 tors. eta vs tors. theta energy: -57.886 Dist. restrs. and SS energy: 2.094 (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: 7 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -653.428120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.428120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.810399 (E_RNA) where: Base-Base interactions energy: -445.961 where: short stacking energy: -178.377 Base-Backbone interact. energy: -1.809 local terms energy: -241.040430 where: bonds (distance) C4'-P energy: -53.903 bonds (distance) P-C4' energy: -60.058 flat angles C4'-P-C4' energy: -46.278 flat angles P-C4'-P energy: -35.998 tors. eta vs tors. theta energy: -44.803 Dist. restrs. and SS energy: 35.382 (S_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: 4 Temperature: 1.300000 Total energy: -524.708649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.708649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.814889 (E_RNA) where: Base-Base interactions energy: -328.777 where: short stacking energy: -157.208 Base-Backbone interact. energy: 1.532 local terms energy: -218.570112 where: bonds (distance) C4'-P energy: -56.501 bonds (distance) P-C4' energy: -46.479 flat angles C4'-P-C4' energy: -52.303 flat angles P-C4'-P energy: -33.855 tors. eta vs tors. theta energy: -29.432 Dist. restrs. and SS energy: 21.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -636.372823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.372823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.605058 (E_RNA) where: Base-Base interactions energy: -434.789 where: short stacking energy: -177.478 Base-Backbone interact. energy: -0.582 local terms energy: -207.233280 where: bonds (distance) C4'-P energy: -50.030 bonds (distance) P-C4' energy: -55.630 flat angles C4'-P-C4' energy: -39.065 flat angles P-C4'-P energy: -29.538 tors. eta vs tors. theta energy: -32.970 Dist. restrs. and SS energy: 6.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -893.433185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.433185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.375585 (E_RNA) where: Base-Base interactions energy: -605.826 where: short stacking energy: -246.950 Base-Backbone interact. energy: -1.456 local terms energy: -300.093970 where: bonds (distance) C4'-P energy: -68.497 bonds (distance) P-C4' energy: -66.014 flat angles C4'-P-C4' energy: -65.932 flat angles P-C4'-P energy: -31.575 tors. eta vs tors. theta energy: -68.077 Dist. restrs. and SS energy: 13.942 (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: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -892.034284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.034284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.741349 (E_RNA) where: Base-Base interactions energy: -601.268 where: short stacking energy: -227.489 Base-Backbone interact. energy: -2.085 local terms energy: -299.388185 where: bonds (distance) C4'-P energy: -56.289 bonds (distance) P-C4' energy: -59.492 flat angles C4'-P-C4' energy: -66.412 flat angles P-C4'-P energy: -44.521 tors. eta vs tors. theta energy: -72.674 Dist. restrs. and SS energy: 10.707 (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: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -728.842160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.842160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.347241 (E_RNA) where: Base-Base interactions energy: -464.934 where: short stacking energy: -212.215 Base-Backbone interact. energy: -1.393 local terms energy: -278.020158 where: bonds (distance) C4'-P energy: -65.664 bonds (distance) P-C4' energy: -69.157 flat angles C4'-P-C4' energy: -58.960 flat angles P-C4'-P energy: -40.890 tors. eta vs tors. theta energy: -43.349 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: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -911.954062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.954062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.428746 (E_RNA) where: Base-Base interactions energy: -607.200 where: short stacking energy: -259.971 Base-Backbone interact. energy: -1.285 local terms energy: -308.944450 where: bonds (distance) C4'-P energy: -53.815 bonds (distance) P-C4' energy: -60.608 flat angles C4'-P-C4' energy: -71.513 flat angles P-C4'-P energy: -41.804 tors. eta vs tors. theta energy: -81.203 Dist. restrs. and SS energy: 5.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -686.015018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.015018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.274183 (E_RNA) where: Base-Base interactions energy: -442.260 where: short stacking energy: -191.046 Base-Backbone interact. energy: -2.211 local terms energy: -256.803236 where: bonds (distance) C4'-P energy: -58.418 bonds (distance) P-C4' energy: -48.290 flat angles C4'-P-C4' energy: -59.345 flat angles P-C4'-P energy: -38.362 tors. eta vs tors. theta energy: -52.388 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: 6, replica: 8 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -818.598274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.598274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.743764 (E_RNA) where: Base-Base interactions energy: -548.195 where: short stacking energy: -218.606 Base-Backbone interact. energy: -0.851 local terms energy: -271.697970 where: bonds (distance) C4'-P energy: -60.554 bonds (distance) P-C4' energy: -47.585 flat angles C4'-P-C4' energy: -62.984 flat angles P-C4'-P energy: -38.209 tors. eta vs tors. theta energy: -62.365 Dist. restrs. and SS energy: 2.145 (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: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -826.723277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.723277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.021188 (E_RNA) where: Base-Base interactions energy: -554.496 where: short stacking energy: -223.988 Base-Backbone interact. energy: -0.703 local terms energy: -273.822726 where: bonds (distance) C4'-P energy: -57.348 bonds (distance) P-C4' energy: -58.618 flat angles C4'-P-C4' energy: -49.380 flat angles P-C4'-P energy: -36.509 tors. eta vs tors. theta energy: -71.967 Dist. restrs. and SS energy: 2.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -708.540904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.540904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.613892 (E_RNA) where: Base-Base interactions energy: -495.271 where: short stacking energy: -191.650 Base-Backbone interact. energy: -3.530 local terms energy: -231.812804 where: bonds (distance) C4'-P energy: -62.508 bonds (distance) P-C4' energy: -40.459 flat angles C4'-P-C4' energy: -46.506 flat angles P-C4'-P energy: -33.641 tors. eta vs tors. theta energy: -48.699 Dist. restrs. and SS energy: 22.073 (S_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: 5 Temperature: 1.300000 Total energy: -598.312260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.312260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.890481 (E_RNA) where: Base-Base interactions energy: -394.721 where: short stacking energy: -159.494 Base-Backbone interact. energy: -1.746 local terms energy: -214.423021 where: bonds (distance) C4'-P energy: -54.466 bonds (distance) P-C4' energy: -54.155 flat angles C4'-P-C4' energy: -34.574 flat angles P-C4'-P energy: -34.807 tors. eta vs tors. theta energy: -36.422 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: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -686.554702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.554702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.745105 (E_RNA) where: Base-Base interactions energy: -483.412 where: short stacking energy: -194.669 Base-Backbone interact. energy: -0.165 local terms energy: -207.168431 where: bonds (distance) C4'-P energy: -35.949 bonds (distance) P-C4' energy: -46.412 flat angles C4'-P-C4' energy: -61.893 flat angles P-C4'-P energy: -24.678 tors. eta vs tors. theta energy: -38.236 Dist. restrs. and SS energy: 4.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -937.744021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.744021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.195871 (E_RNA) where: Base-Base interactions energy: -641.320 where: short stacking energy: -263.095 Base-Backbone interact. energy: 0.658 local terms energy: -308.533769 where: bonds (distance) C4'-P energy: -64.895 bonds (distance) P-C4' energy: -59.809 flat angles C4'-P-C4' energy: -64.490 flat angles P-C4'-P energy: -40.416 tors. eta vs tors. theta energy: -78.924 Dist. restrs. and SS energy: 11.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -874.790347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.790347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.223533 (E_RNA) where: Base-Base interactions energy: -616.078 where: short stacking energy: -224.976 Base-Backbone interact. energy: 1.556 local terms energy: -273.701206 where: bonds (distance) C4'-P energy: -58.211 bonds (distance) P-C4' energy: -57.950 flat angles C4'-P-C4' energy: -59.694 flat angles P-C4'-P energy: -41.507 tors. eta vs tors. theta energy: -56.339 Dist. restrs. and SS energy: 13.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -952.238000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.238000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.174589 (E_RNA) where: Base-Base interactions energy: -640.675 where: short stacking energy: -279.109 Base-Backbone interact. energy: 1.288 local terms energy: -317.787637 where: bonds (distance) C4'-P energy: -56.526 bonds (distance) P-C4' energy: -63.758 flat angles C4'-P-C4' energy: -65.158 flat angles P-C4'-P energy: -46.929 tors. eta vs tors. theta energy: -85.417 Dist. restrs. and SS energy: 4.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -735.546156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.546156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.765941 (E_RNA) where: Base-Base interactions energy: -497.844 where: short stacking energy: -194.061 Base-Backbone interact. energy: -1.820 local terms energy: -245.102225 where: bonds (distance) C4'-P energy: -59.317 bonds (distance) P-C4' energy: -60.433 flat angles C4'-P-C4' energy: -54.207 flat angles P-C4'-P energy: -36.517 tors. eta vs tors. theta energy: -34.628 Dist. restrs. and SS energy: 9.220 (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: 6 Temperature: 1.100000 Total energy: -887.228734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.228734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.168813 (E_RNA) where: Base-Base interactions energy: -599.690 where: short stacking energy: -220.205 Base-Backbone interact. energy: -1.977 local terms energy: -287.501660 where: bonds (distance) C4'-P energy: -51.743 bonds (distance) P-C4' energy: -62.681 flat angles C4'-P-C4' energy: -65.777 flat angles P-C4'-P energy: -41.259 tors. eta vs tors. theta energy: -66.041 Dist. restrs. and SS energy: 1.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -662.254455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.254455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.578606 (E_RNA) where: Base-Base interactions energy: -441.846 where: short stacking energy: -177.907 Base-Backbone interact. energy: 1.338 local terms energy: -248.070354 where: bonds (distance) C4'-P energy: -54.013 bonds (distance) P-C4' energy: -60.373 flat angles C4'-P-C4' energy: -50.778 flat angles P-C4'-P energy: -42.439 tors. eta vs tors. theta energy: -40.467 Dist. restrs. and SS energy: 26.324 (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: 5 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -834.915961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.915961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.124469 (E_RNA) where: Base-Base interactions energy: -559.044 where: short stacking energy: -232.268 Base-Backbone interact. energy: 2.432 local terms energy: -279.512378 where: bonds (distance) C4'-P energy: -52.566 bonds (distance) P-C4' energy: -62.651 flat angles C4'-P-C4' energy: -61.553 flat angles P-C4'-P energy: -39.132 tors. eta vs tors. theta energy: -63.610 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -703.230589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.230589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.207967 (E_RNA) where: Base-Base interactions energy: -476.285 where: short stacking energy: -205.495 Base-Backbone interact. energy: -3.533 local terms energy: -250.390142 where: bonds (distance) C4'-P energy: -56.217 bonds (distance) P-C4' energy: -53.928 flat angles C4'-P-C4' energy: -55.778 flat angles P-C4'-P energy: -29.506 tors. eta vs tors. theta energy: -54.961 Dist. restrs. and SS energy: 26.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -701.984789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.984789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.258605 (E_RNA) where: Base-Base interactions energy: -476.876 where: short stacking energy: -196.345 Base-Backbone interact. energy: 3.845 local terms energy: -249.227721 where: bonds (distance) C4'-P energy: -56.644 bonds (distance) P-C4' energy: -46.135 flat angles C4'-P-C4' energy: -57.145 flat angles P-C4'-P energy: -38.726 tors. eta vs tors. theta energy: -50.577 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: 10 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -591.836522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.836522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.091888 (E_RNA) where: Base-Base interactions energy: -388.436 where: short stacking energy: -144.454 Base-Backbone interact. energy: -0.560 local terms energy: -214.095468 where: bonds (distance) C4'-P energy: -35.039 bonds (distance) P-C4' energy: -62.677 flat angles C4'-P-C4' energy: -53.350 flat angles P-C4'-P energy: -37.047 tors. eta vs tors. theta energy: -25.982 Dist. restrs. and SS energy: 11.255 (S_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: 7 Temperature: 0.900000 Total energy: -956.697662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.697662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.037986 (E_RNA) where: Base-Base interactions energy: -654.648 where: short stacking energy: -283.678 Base-Backbone interact. energy: -0.542 local terms energy: -310.847928 where: bonds (distance) C4'-P energy: -56.090 bonds (distance) P-C4' energy: -62.652 flat angles C4'-P-C4' energy: -69.185 flat angles P-C4'-P energy: -48.341 tors. eta vs tors. theta energy: -74.580 Dist. restrs. and SS energy: 9.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -996.519864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.519864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.569293 (E_RNA) where: Base-Base interactions energy: -676.553 where: short stacking energy: -264.534 Base-Backbone interact. energy: -1.215 local terms energy: -322.801275 where: bonds (distance) C4'-P energy: -66.541 bonds (distance) P-C4' energy: -60.358 flat angles C4'-P-C4' energy: -71.648 flat angles P-C4'-P energy: -42.208 tors. eta vs tors. theta energy: -82.046 Dist. restrs. and SS energy: 4.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -851.134986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.134986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.612456 (E_RNA) where: Base-Base interactions energy: -579.023 where: short stacking energy: -218.531 Base-Backbone interact. energy: -2.059 local terms energy: -278.530241 where: bonds (distance) C4'-P energy: -63.223 bonds (distance) P-C4' energy: -62.354 flat angles C4'-P-C4' energy: -67.863 flat angles P-C4'-P energy: -40.658 tors. eta vs tors. theta energy: -44.432 Dist. restrs. and SS energy: 8.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -922.780308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.780308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.588895 (E_RNA) where: Base-Base interactions energy: -655.254 where: short stacking energy: -267.394 Base-Backbone interact. energy: -0.582 local terms energy: -268.752767 where: bonds (distance) C4'-P energy: -52.203 bonds (distance) P-C4' energy: -45.516 flat angles C4'-P-C4' energy: -59.833 flat angles P-C4'-P energy: -42.620 tors. eta vs tors. theta energy: -68.581 Dist. restrs. and SS energy: 1.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -757.672720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.672720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.196427 (E_RNA) where: Base-Base interactions energy: -512.141 where: short stacking energy: -188.262 Base-Backbone interact. energy: -1.051 local terms energy: -250.004641 where: bonds (distance) C4'-P energy: -63.376 bonds (distance) P-C4' energy: -50.418 flat angles C4'-P-C4' energy: -61.358 flat angles P-C4'-P energy: -28.054 tors. eta vs tors. theta energy: -46.798 Dist. restrs. and SS energy: 5.524 (S_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: 7 Temperature: 1.150000 Total energy: -864.451488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.451488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.484677 (E_RNA) where: Base-Base interactions energy: -593.973 where: short stacking energy: -239.043 Base-Backbone interact. energy: -1.071 local terms energy: -270.441020 where: bonds (distance) C4'-P energy: -48.170 bonds (distance) P-C4' energy: -59.217 flat angles C4'-P-C4' energy: -67.234 flat angles P-C4'-P energy: -28.707 tors. eta vs tors. theta energy: -67.113 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -708.736568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.736568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.263898 (E_RNA) where: Base-Base interactions energy: -459.046 where: short stacking energy: -192.935 Base-Backbone interact. energy: -0.521 local terms energy: -255.697132 where: bonds (distance) C4'-P energy: -50.221 bonds (distance) P-C4' energy: -60.521 flat angles C4'-P-C4' energy: -49.520 flat angles P-C4'-P energy: -35.206 tors. eta vs tors. theta energy: -60.229 Dist. restrs. and SS energy: 6.527 (S_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: 7 Temperature: 1.250000 Total energy: -773.262775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.262775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.676065 (E_RNA) where: Base-Base interactions energy: -523.862 where: short stacking energy: -214.814 Base-Backbone interact. energy: -0.785 local terms energy: -252.028596 where: bonds (distance) C4'-P energy: -54.769 bonds (distance) P-C4' energy: -62.705 flat angles C4'-P-C4' energy: -53.340 flat angles P-C4'-P energy: -29.286 tors. eta vs tors. theta energy: -51.928 Dist. restrs. and SS energy: 3.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -636.077763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.077763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.434573 (E_RNA) where: Base-Base interactions energy: -419.252 where: short stacking energy: -172.761 Base-Backbone interact. energy: -2.149 local terms energy: -237.033739 where: bonds (distance) C4'-P energy: -54.073 bonds (distance) P-C4' energy: -57.439 flat angles C4'-P-C4' energy: -54.190 flat angles P-C4'-P energy: -27.335 tors. eta vs tors. theta energy: -43.997 Dist. restrs. and SS energy: 22.357 (S_DIST_RNA) chem. 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: -684.562564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.562564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.437383 (E_RNA) where: Base-Base interactions energy: -463.078 where: short stacking energy: -173.263 Base-Backbone interact. energy: -1.868 local terms energy: -226.491895 where: bonds (distance) C4'-P energy: -51.017 bonds (distance) P-C4' energy: -53.753 flat angles C4'-P-C4' energy: -57.470 flat angles P-C4'-P energy: -23.168 tors. eta vs tors. theta energy: -41.083 Dist. restrs. and SS energy: 6.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -1018.485965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.485965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.231985 (E_RNA) where: Base-Base interactions energy: -708.612 where: short stacking energy: -285.481 Base-Backbone interact. energy: -0.658 local terms energy: -311.961543 where: bonds (distance) C4'-P energy: -59.776 bonds (distance) P-C4' energy: -53.407 flat angles C4'-P-C4' energy: -68.578 flat angles P-C4'-P energy: -46.270 tors. eta vs tors. theta energy: -83.931 Dist. restrs. and SS energy: 2.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -942.214173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.214173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.465517 (E_RNA) where: Base-Base interactions energy: -641.144 where: short stacking energy: -282.828 Base-Backbone interact. energy: 0.189 local terms energy: -308.510632 where: bonds (distance) C4'-P energy: -58.353 bonds (distance) P-C4' energy: -57.222 flat angles C4'-P-C4' energy: -70.368 flat angles P-C4'-P energy: -41.756 tors. eta vs tors. theta energy: -80.811 Dist. restrs. and SS energy: 7.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -983.739293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.739293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.400794 (E_RNA) where: Base-Base interactions energy: -679.253 where: short stacking energy: -277.406 Base-Backbone interact. energy: -1.049 local terms energy: -304.099031 where: bonds (distance) C4'-P energy: -59.527 bonds (distance) P-C4' energy: -55.513 flat angles C4'-P-C4' energy: -65.596 flat angles P-C4'-P energy: -42.257 tors. eta vs tors. theta energy: -81.206 Dist. restrs. and SS energy: 0.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -866.145751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.145751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.630214 (E_RNA) where: Base-Base interactions energy: -591.404 where: short stacking energy: -226.851 Base-Backbone interact. energy: -0.175 local terms energy: -281.051347 where: bonds (distance) C4'-P energy: -58.870 bonds (distance) P-C4' energy: -59.769 flat angles C4'-P-C4' energy: -63.787 flat angles P-C4'-P energy: -40.314 tors. eta vs tors. theta energy: -58.311 Dist. restrs. and SS energy: 6.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -898.015873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.015873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.657743 (E_RNA) where: Base-Base interactions energy: -596.963 where: short stacking energy: -249.880 Base-Backbone interact. energy: -0.727 local terms energy: -300.967386 where: bonds (distance) C4'-P energy: -66.717 bonds (distance) P-C4' energy: -60.882 flat angles C4'-P-C4' energy: -62.563 flat angles P-C4'-P energy: -38.474 tors. eta vs tors. theta energy: -72.332 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -742.338356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.338356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.677141 (E_RNA) where: Base-Base interactions energy: -498.294 where: short stacking energy: -192.602 Base-Backbone interact. energy: 1.231 local terms energy: -250.614458 where: bonds (distance) C4'-P energy: -57.872 bonds (distance) P-C4' energy: -50.494 flat angles C4'-P-C4' energy: -65.557 flat angles P-C4'-P energy: -30.389 tors. eta vs tors. theta energy: -46.303 Dist. restrs. and SS energy: 5.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -823.095180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.095180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.988330 (E_RNA) where: Base-Base interactions energy: -542.880 where: short stacking energy: -224.035 Base-Backbone interact. energy: -3.447 local terms energy: -277.661189 where: bonds (distance) C4'-P energy: -56.529 bonds (distance) P-C4' energy: -53.193 flat angles C4'-P-C4' energy: -59.930 flat angles P-C4'-P energy: -41.425 tors. eta vs tors. theta energy: -66.583 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -605.521481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.521481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.995749 (E_RNA) where: Base-Base interactions energy: -423.606 where: short stacking energy: -177.050 Base-Backbone interact. energy: -0.053 local terms energy: -199.336159 where: bonds (distance) C4'-P energy: -45.819 bonds (distance) P-C4' energy: -37.888 flat angles C4'-P-C4' energy: -49.525 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -39.445 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: 9, replica: 10 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -707.891816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.891816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.942824 (E_RNA) where: Base-Base interactions energy: -448.936 where: short stacking energy: -173.159 Base-Backbone interact. energy: -0.509 local terms energy: -265.498247 where: bonds (distance) C4'-P energy: -51.729 bonds (distance) P-C4' energy: -54.029 flat angles C4'-P-C4' energy: -66.776 flat angles P-C4'-P energy: -42.642 tors. eta vs tors. theta energy: -50.322 Dist. restrs. and SS energy: 7.051 (S_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: 8 Temperature: 1.350000 Total energy: -619.241696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.241696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.020927 (E_RNA) where: Base-Base interactions energy: -419.689 where: short stacking energy: -175.999 Base-Backbone interact. energy: -1.115 local terms energy: -228.217241 where: bonds (distance) C4'-P energy: -52.929 bonds (distance) P-C4' energy: -42.145 flat angles C4'-P-C4' energy: -54.450 flat angles P-C4'-P energy: -38.476 tors. eta vs tors. theta energy: -40.217 Dist. restrs. and SS energy: 29.779 (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: 6 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -1028.496252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.496252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.220405 (E_RNA) where: Base-Base interactions energy: -688.684 where: short stacking energy: -292.129 Base-Backbone interact. energy: -0.785 local terms energy: -342.751103 where: bonds (distance) C4'-P energy: -65.077 bonds (distance) P-C4' energy: -66.108 flat angles C4'-P-C4' energy: -72.916 flat angles P-C4'-P energy: -49.250 tors. eta vs tors. theta energy: -89.401 Dist. restrs. and SS energy: 3.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -1039.100648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.100648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.919659 (E_RNA) where: Base-Base interactions energy: -711.809 where: short stacking energy: -292.261 Base-Backbone interact. energy: -2.680 local terms energy: -326.430706 where: bonds (distance) C4'-P energy: -66.817 bonds (distance) P-C4' energy: -58.071 flat angles C4'-P-C4' energy: -62.827 flat angles P-C4'-P energy: -52.026 tors. eta vs tors. theta energy: -86.690 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -943.136054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.136054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.462988 (E_RNA) where: Base-Base interactions energy: -642.257 where: short stacking energy: -271.248 Base-Backbone interact. energy: -1.518 local terms energy: -308.688154 where: bonds (distance) C4'-P energy: -60.844 bonds (distance) P-C4' energy: -60.920 flat angles C4'-P-C4' energy: -64.473 flat angles P-C4'-P energy: -43.862 tors. eta vs tors. theta energy: -78.589 Dist. restrs. and SS energy: 9.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -948.489395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.489395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.199593 (E_RNA) where: Base-Base interactions energy: -635.148 where: short stacking energy: -276.899 Base-Backbone interact. energy: -1.399 local terms energy: -312.652574 where: bonds (distance) C4'-P energy: -62.569 bonds (distance) P-C4' energy: -59.402 flat angles C4'-P-C4' energy: -64.931 flat angles P-C4'-P energy: -49.907 tors. eta vs tors. theta energy: -75.844 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -825.218372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.218372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.278225 (E_RNA) where: Base-Base interactions energy: -571.391 where: short stacking energy: -219.636 Base-Backbone interact. energy: -1.423 local terms energy: -260.464588 where: bonds (distance) C4'-P energy: -52.052 bonds (distance) P-C4' energy: -60.089 flat angles C4'-P-C4' energy: -51.703 flat angles P-C4'-P energy: -44.771 tors. eta vs tors. theta energy: -51.849 Dist. restrs. and SS energy: 8.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -855.549285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.549285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.874257 (E_RNA) where: Base-Base interactions energy: -575.596 where: short stacking energy: -241.794 Base-Backbone interact. energy: 0.108 local terms energy: -281.385813 where: bonds (distance) C4'-P energy: -54.702 bonds (distance) P-C4' energy: -61.616 flat angles C4'-P-C4' energy: -51.444 flat angles P-C4'-P energy: -45.312 tors. eta vs tors. theta energy: -68.311 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -779.733760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.733760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.848479 (E_RNA) where: Base-Base interactions energy: -535.407 where: short stacking energy: -222.809 Base-Backbone interact. energy: -1.300 local terms energy: -244.141937 where: bonds (distance) C4'-P energy: -54.396 bonds (distance) P-C4' energy: -53.363 flat angles C4'-P-C4' energy: -54.309 flat angles P-C4'-P energy: -34.147 tors. eta vs tors. theta energy: -47.927 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -752.086567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.086567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.766814 (E_RNA) where: Base-Base interactions energy: -513.718 where: short stacking energy: -206.144 Base-Backbone interact. energy: 1.416 local terms energy: -242.464770 where: bonds (distance) C4'-P energy: -44.038 bonds (distance) P-C4' energy: -49.041 flat angles C4'-P-C4' energy: -50.705 flat angles P-C4'-P energy: -42.075 tors. eta vs tors. theta energy: -56.606 Dist. restrs. and SS energy: 2.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -618.552608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.552608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.620915 (E_RNA) where: Base-Base interactions energy: -440.050 where: short stacking energy: -168.780 Base-Backbone interact. energy: 0.766 local terms energy: -192.337273 where: bonds (distance) C4'-P energy: -48.771 bonds (distance) P-C4' energy: -56.928 flat angles C4'-P-C4' energy: -34.683 flat angles P-C4'-P energy: -21.970 tors. eta vs tors. theta energy: -29.985 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: 10, replica: 7 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -648.185775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.185775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.023248 (E_RNA) where: Base-Base interactions energy: -454.379 where: short stacking energy: -203.548 Base-Backbone interact. energy: -1.954 local terms energy: -208.690566 where: bonds (distance) C4'-P energy: -49.645 bonds (distance) P-C4' energy: -54.316 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -29.549 tors. eta vs tors. theta energy: -41.598 Dist. restrs. and SS energy: 16.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -1058.158927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.158927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.483227 (E_RNA) where: Base-Base interactions energy: -726.536 where: short stacking energy: -297.821 Base-Backbone interact. energy: -3.015 local terms energy: -329.932052 where: bonds (distance) C4'-P energy: -58.539 bonds (distance) P-C4' energy: -67.265 flat angles C4'-P-C4' energy: -73.422 flat angles P-C4'-P energy: -49.254 tors. eta vs tors. theta energy: -81.452 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -968.292098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.292098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.978968 (E_RNA) where: Base-Base interactions energy: -652.823 where: short stacking energy: -264.567 Base-Backbone interact. energy: -1.120 local terms energy: -317.036282 where: bonds (distance) C4'-P energy: -64.716 bonds (distance) P-C4' energy: -59.156 flat angles C4'-P-C4' energy: -67.727 flat angles P-C4'-P energy: -43.543 tors. eta vs tors. theta energy: -81.894 Dist. restrs. and SS energy: 2.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -963.675437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.675437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.687525 (E_RNA) where: Base-Base interactions energy: -636.081 where: short stacking energy: -263.816 Base-Backbone interact. energy: -2.442 local terms energy: -326.164759 where: bonds (distance) C4'-P energy: -66.827 bonds (distance) P-C4' energy: -62.201 flat angles C4'-P-C4' energy: -74.243 flat angles P-C4'-P energy: -49.937 tors. eta vs tors. theta energy: -72.956 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -927.795352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.795352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.450232 (E_RNA) where: Base-Base interactions energy: -629.372 where: short stacking energy: -284.487 Base-Backbone interact. energy: -2.944 local terms energy: -305.134229 where: bonds (distance) C4'-P energy: -60.947 bonds (distance) P-C4' energy: -60.991 flat angles C4'-P-C4' energy: -60.266 flat angles P-C4'-P energy: -46.293 tors. eta vs tors. theta energy: -76.637 Dist. restrs. and SS energy: 9.655 (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: 10 Temperature: 1.100000 Total energy: -811.317444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.317444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.455850 (E_RNA) where: Base-Base interactions energy: -544.534 where: short stacking energy: -229.105 Base-Backbone interact. energy: -2.222 local terms energy: -274.699625 where: bonds (distance) C4'-P energy: -56.508 bonds (distance) P-C4' energy: -60.454 flat angles C4'-P-C4' energy: -64.038 flat angles P-C4'-P energy: -39.485 tors. eta vs tors. theta energy: -54.215 Dist. restrs. and SS energy: 10.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -867.182895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.182895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.048402 (E_RNA) where: Base-Base interactions energy: -589.098 where: short stacking energy: -237.944 Base-Backbone interact. energy: -3.179 local terms energy: -275.771824 where: bonds (distance) C4'-P energy: -47.608 bonds (distance) P-C4' energy: -55.762 flat angles C4'-P-C4' energy: -58.146 flat angles P-C4'-P energy: -40.137 tors. eta vs tors. theta energy: -74.118 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -811.174872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.174872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.208438 (E_RNA) where: Base-Base interactions energy: -541.234 where: short stacking energy: -229.574 Base-Backbone interact. energy: -0.630 local terms energy: -274.345014 where: bonds (distance) C4'-P energy: -49.418 bonds (distance) P-C4' energy: -58.600 flat angles C4'-P-C4' energy: -57.623 flat angles P-C4'-P energy: -39.577 tors. eta vs tors. theta energy: -69.128 Dist. restrs. and SS energy: 5.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -722.884944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.884944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.936086 (E_RNA) where: Base-Base interactions energy: -499.918 where: short stacking energy: -204.157 Base-Backbone interact. energy: -0.604 local terms energy: -226.413979 where: bonds (distance) C4'-P energy: -44.403 bonds (distance) P-C4' energy: -47.929 flat angles C4'-P-C4' energy: -49.766 flat angles P-C4'-P energy: -30.865 tors. eta vs tors. theta energy: -53.450 Dist. restrs. and SS energy: 4.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -696.410359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.410359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.157372 (E_RNA) where: Base-Base interactions energy: -488.488 where: short stacking energy: -197.068 Base-Backbone interact. energy: 1.488 local terms energy: -223.156533 where: bonds (distance) C4'-P energy: -43.752 bonds (distance) P-C4' energy: -55.594 flat angles C4'-P-C4' energy: -48.955 flat angles P-C4'-P energy: -23.415 tors. eta vs tors. theta energy: -51.439 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: 10, replica: 2 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -720.487172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.487172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.375083 (E_RNA) where: Base-Base interactions energy: -494.755 where: short stacking energy: -203.546 Base-Backbone interact. energy: 6.597 local terms energy: -233.216660 where: bonds (distance) C4'-P energy: -41.696 bonds (distance) P-C4' energy: -51.240 flat angles C4'-P-C4' energy: -58.691 flat angles P-C4'-P energy: -33.383 tors. eta vs tors. theta energy: -48.207 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -1078.173968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.173968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.186620 (E_RNA) where: Base-Base interactions energy: -726.683 where: short stacking energy: -291.159 Base-Backbone interact. energy: -2.229 local terms energy: -350.274876 where: bonds (distance) C4'-P energy: -70.545 bonds (distance) P-C4' energy: -62.764 flat angles C4'-P-C4' energy: -77.377 flat angles P-C4'-P energy: -55.404 tors. eta vs tors. theta energy: -84.186 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -1023.475020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.475020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.659120 (E_RNA) where: Base-Base interactions energy: -686.087 where: short stacking energy: -283.616 Base-Backbone interact. energy: -0.418 local terms energy: -338.153788 where: bonds (distance) C4'-P energy: -61.637 bonds (distance) P-C4' energy: -72.944 flat angles C4'-P-C4' energy: -68.359 flat angles P-C4'-P energy: -46.248 tors. eta vs tors. theta energy: -88.966 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -960.505386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.505386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.705595 (E_RNA) where: Base-Base interactions energy: -651.639 where: short stacking energy: -258.535 Base-Backbone interact. energy: -0.635 local terms energy: -309.431443 where: bonds (distance) C4'-P energy: -60.146 bonds (distance) P-C4' energy: -67.872 flat angles C4'-P-C4' energy: -63.668 flat angles P-C4'-P energy: -41.801 tors. eta vs tors. theta energy: -75.945 Dist. restrs. and SS energy: 1.200 (S_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: -943.426876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.426876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.580955 (E_RNA) where: Base-Base interactions energy: -643.188 where: short stacking energy: -263.660 Base-Backbone interact. energy: -0.611 local terms energy: -310.781615 where: bonds (distance) C4'-P energy: -59.971 bonds (distance) P-C4' energy: -61.632 flat angles C4'-P-C4' energy: -65.805 flat angles P-C4'-P energy: -40.192 tors. eta vs tors. theta energy: -83.182 Dist. restrs. and SS energy: 11.154 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -814.797937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.797937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.825981 (E_RNA) where: Base-Base interactions energy: -556.891 where: short stacking energy: -222.113 Base-Backbone interact. energy: -1.489 local terms energy: -272.446677 where: bonds (distance) C4'-P energy: -64.412 bonds (distance) P-C4' energy: -58.642 flat angles C4'-P-C4' energy: -69.596 flat angles P-C4'-P energy: -32.979 tors. eta vs tors. theta energy: -46.818 Dist. restrs. and SS energy: 16.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -879.829086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.829086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.977261 (E_RNA) where: Base-Base interactions energy: -596.347 where: short stacking energy: -235.944 Base-Backbone interact. energy: -0.540 local terms energy: -284.090279 where: bonds (distance) C4'-P energy: -68.428 bonds (distance) P-C4' energy: -53.793 flat angles C4'-P-C4' energy: -55.980 flat angles P-C4'-P energy: -32.551 tors. eta vs tors. theta energy: -73.338 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -803.961169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.961169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.607119 (E_RNA) where: Base-Base interactions energy: -523.546 where: short stacking energy: -218.577 Base-Backbone interact. energy: -0.114 local terms energy: -285.947576 where: bonds (distance) C4'-P energy: -57.221 bonds (distance) P-C4' energy: -65.120 flat angles C4'-P-C4' energy: -67.329 flat angles P-C4'-P energy: -33.524 tors. eta vs tors. theta energy: -62.753 Dist. restrs. and SS energy: 5.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -710.455736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.455736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.736943 (E_RNA) where: Base-Base interactions energy: -497.294 where: short stacking energy: -202.166 Base-Backbone interact. energy: -0.656 local terms energy: -213.787739 where: bonds (distance) C4'-P energy: -42.086 bonds (distance) P-C4' energy: -49.398 flat angles C4'-P-C4' energy: -39.439 flat angles P-C4'-P energy: -32.824 tors. eta vs tors. theta energy: -50.040 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -663.068323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.068323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.364762 (E_RNA) where: Base-Base interactions energy: -446.480 where: short stacking energy: -197.030 Base-Backbone interact. energy: -1.756 local terms energy: -231.128264 where: bonds (distance) C4'-P energy: -51.072 bonds (distance) P-C4' energy: -45.189 flat angles C4'-P-C4' energy: -51.970 flat angles P-C4'-P energy: -33.127 tors. eta vs tors. theta energy: -49.771 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: 10, replica: 2 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -708.690223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.690223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.778021 (E_RNA) where: Base-Base interactions energy: -480.751 where: short stacking energy: -204.146 Base-Backbone interact. energy: 2.582 local terms energy: -231.609130 where: bonds (distance) C4'-P energy: -33.988 bonds (distance) P-C4' energy: -53.940 flat angles C4'-P-C4' energy: -38.227 flat angles P-C4'-P energy: -41.048 tors. eta vs tors. theta energy: -64.407 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -1065.623052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.623052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.493264 (E_RNA) where: Base-Base interactions energy: -737.018 where: short stacking energy: -301.894 Base-Backbone interact. energy: 3.139 local terms energy: -332.615040 where: bonds (distance) C4'-P energy: -59.456 bonds (distance) P-C4' energy: -61.239 flat angles C4'-P-C4' energy: -72.277 flat angles P-C4'-P energy: -51.488 tors. eta vs tors. theta energy: -88.155 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -1024.800380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.800380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.744410 (E_RNA) where: Base-Base interactions energy: -697.611 where: short stacking energy: -287.902 Base-Backbone interact. energy: 0.098 local terms energy: -328.231692 where: bonds (distance) C4'-P energy: -62.348 bonds (distance) P-C4' energy: -66.455 flat angles C4'-P-C4' energy: -64.592 flat angles P-C4'-P energy: -46.421 tors. eta vs tors. theta energy: -88.415 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -983.159617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.159617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.609884 (E_RNA) where: Base-Base interactions energy: -673.155 where: short stacking energy: -269.846 Base-Backbone interact. energy: -0.945 local terms energy: -309.510062 where: bonds (distance) C4'-P energy: -49.504 bonds (distance) P-C4' energy: -65.122 flat angles C4'-P-C4' energy: -70.051 flat angles P-C4'-P energy: -47.406 tors. eta vs tors. theta energy: -77.426 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -941.675695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.675695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.068980 (E_RNA) where: Base-Base interactions energy: -641.077 where: short stacking energy: -270.362 Base-Backbone interact. energy: -2.055 local terms energy: -306.936617 where: bonds (distance) C4'-P energy: -58.995 bonds (distance) P-C4' energy: -59.888 flat angles C4'-P-C4' energy: -59.366 flat angles P-C4'-P energy: -44.655 tors. eta vs tors. theta energy: -84.033 Dist. restrs. and SS energy: 8.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -959.390867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.390867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.842560 (E_RNA) where: Base-Base interactions energy: -654.200 where: short stacking energy: -279.967 Base-Backbone interact. energy: -0.368 local terms energy: -306.275020 where: bonds (distance) C4'-P energy: -58.161 bonds (distance) P-C4' energy: -58.654 flat angles C4'-P-C4' energy: -61.152 flat angles P-C4'-P energy: -45.552 tors. eta vs tors. theta energy: -82.756 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -731.007913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.007913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.231163 (E_RNA) where: Base-Base interactions energy: -500.593 where: short stacking energy: -189.844 Base-Backbone interact. energy: 2.538 local terms energy: -242.176402 where: bonds (distance) C4'-P energy: -64.644 bonds (distance) P-C4' energy: -52.627 flat angles C4'-P-C4' energy: -54.033 flat angles P-C4'-P energy: -30.203 tors. eta vs tors. theta energy: -40.670 Dist. restrs. and SS energy: 9.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -762.006870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.006870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.984899 (E_RNA) where: Base-Base interactions energy: -512.858 where: short stacking energy: -218.240 Base-Backbone interact. energy: 3.897 local terms energy: -260.024353 where: bonds (distance) C4'-P energy: -49.065 bonds (distance) P-C4' energy: -54.785 flat angles C4'-P-C4' energy: -59.889 flat angles P-C4'-P energy: -31.908 tors. eta vs tors. theta energy: -64.378 Dist. restrs. and SS energy: 6.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -801.348359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.348359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.312588 (E_RNA) where: Base-Base interactions energy: -560.443 where: short stacking energy: -226.542 Base-Backbone interact. energy: -1.059 local terms energy: -240.810798 where: bonds (distance) C4'-P energy: -48.543 bonds (distance) P-C4' energy: -36.362 flat angles C4'-P-C4' energy: -65.117 flat angles P-C4'-P energy: -26.687 tors. eta vs tors. theta energy: -64.102 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -751.902809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.902809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.677825 (E_RNA) where: Base-Base interactions energy: -511.760 where: short stacking energy: -220.752 Base-Backbone interact. energy: -0.641 local terms energy: -242.277359 where: bonds (distance) C4'-P energy: -47.294 bonds (distance) P-C4' energy: -49.653 flat angles C4'-P-C4' energy: -63.679 flat angles P-C4'-P energy: -31.531 tors. eta vs tors. theta energy: -50.120 Dist. restrs. and SS energy: 2.775 (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: 7 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -674.111562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.111562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.326110 (E_RNA) where: Base-Base interactions energy: -453.863 where: short stacking energy: -168.853 Base-Backbone interact. energy: 1.196 local terms energy: -230.658973 where: bonds (distance) C4'-P energy: -58.130 bonds (distance) P-C4' energy: -50.112 flat angles C4'-P-C4' energy: -52.583 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -43.544 Dist. restrs. and SS energy: 9.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -1064.880612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.880612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.731057 (E_RNA) where: Base-Base interactions energy: -725.587 where: short stacking energy: -302.533 Base-Backbone interact. energy: -0.751 local terms energy: -339.392256 where: bonds (distance) C4'-P energy: -71.321 bonds (distance) P-C4' energy: -60.711 flat angles C4'-P-C4' energy: -72.424 flat angles P-C4'-P energy: -46.172 tors. eta vs tors. theta energy: -88.764 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -1022.707019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.707019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.066562 (E_RNA) where: Base-Base interactions energy: -700.048 where: short stacking energy: -294.439 Base-Backbone interact. energy: -0.346 local terms energy: -324.671978 where: bonds (distance) C4'-P energy: -46.318 bonds (distance) P-C4' energy: -72.635 flat angles C4'-P-C4' energy: -68.833 flat angles P-C4'-P energy: -48.776 tors. eta vs tors. theta energy: -88.110 Dist. restrs. and SS energy: 2.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -991.378036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.378036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.695660 (E_RNA) where: Base-Base interactions energy: -661.269 where: short stacking energy: -269.922 Base-Backbone interact. energy: -1.463 local terms energy: -329.964049 where: bonds (distance) C4'-P energy: -67.069 bonds (distance) P-C4' energy: -67.397 flat angles C4'-P-C4' energy: -69.096 flat angles P-C4'-P energy: -45.897 tors. eta vs tors. theta energy: -80.505 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -959.188223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.188223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.573336 (E_RNA) where: Base-Base interactions energy: -664.742 where: short stacking energy: -268.634 Base-Backbone interact. energy: -1.127 local terms energy: -302.704672 where: bonds (distance) C4'-P energy: -64.613 bonds (distance) P-C4' energy: -50.624 flat angles C4'-P-C4' energy: -61.231 flat angles P-C4'-P energy: -37.185 tors. eta vs tors. theta energy: -89.051 Dist. restrs. and SS energy: 9.385 (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: 9 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -973.061206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.061206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.652713 (E_RNA) where: Base-Base interactions energy: -667.149 where: short stacking energy: -291.406 Base-Backbone interact. energy: -1.429 local terms energy: -305.075363 where: bonds (distance) C4'-P energy: -58.874 bonds (distance) P-C4' energy: -59.276 flat angles C4'-P-C4' energy: -56.123 flat angles P-C4'-P energy: -50.155 tors. eta vs tors. theta energy: -80.647 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -795.502668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.502668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.684053 (E_RNA) where: Base-Base interactions energy: -530.398 where: short stacking energy: -209.030 Base-Backbone interact. energy: -1.258 local terms energy: -270.027895 where: bonds (distance) C4'-P energy: -52.050 bonds (distance) P-C4' energy: -63.437 flat angles C4'-P-C4' energy: -56.446 flat angles P-C4'-P energy: -38.898 tors. eta vs tors. theta energy: -59.196 Dist. restrs. and SS energy: 6.181 (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: 3 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -723.264759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.264759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.304189 (E_RNA) where: Base-Base interactions energy: -472.387 where: short stacking energy: -185.751 Base-Backbone interact. energy: -1.815 local terms energy: -264.101727 where: bonds (distance) C4'-P energy: -46.931 bonds (distance) P-C4' energy: -54.849 flat angles C4'-P-C4' energy: -56.911 flat angles P-C4'-P energy: -55.682 tors. eta vs tors. theta energy: -49.728 Dist. restrs. and SS energy: 15.039 (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: 1 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -801.861989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.861989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.410198 (E_RNA) where: Base-Base interactions energy: -546.633 where: short stacking energy: -217.132 Base-Backbone interact. energy: -1.326 local terms energy: -259.451725 where: bonds (distance) C4'-P energy: -48.608 bonds (distance) P-C4' energy: -66.055 flat angles C4'-P-C4' energy: -60.875 flat angles P-C4'-P energy: -31.461 tors. eta vs tors. theta energy: -52.453 Dist. restrs. and SS energy: 5.548 (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: 2 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -771.831012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.831012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.997730 (E_RNA) where: Base-Base interactions energy: -503.806 where: short stacking energy: -221.610 Base-Backbone interact. energy: -1.589 local terms energy: -268.603256 where: bonds (distance) C4'-P energy: -63.803 bonds (distance) P-C4' energy: -48.680 flat angles C4'-P-C4' energy: -55.205 flat angles P-C4'-P energy: -39.728 tors. eta vs tors. theta energy: -61.186 Dist. restrs. and SS energy: 2.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -651.796622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.796622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.624252 (E_RNA) where: Base-Base interactions energy: -447.602 where: short stacking energy: -171.717 Base-Backbone interact. energy: -0.507 local terms energy: -215.515091 where: bonds (distance) C4'-P energy: -36.932 bonds (distance) P-C4' energy: -41.105 flat angles C4'-P-C4' energy: -54.269 flat angles P-C4'-P energy: -29.186 tors. eta vs tors. theta energy: -54.023 Dist. restrs. and SS energy: 11.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -1053.391646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.391646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.629585 (E_RNA) where: Base-Base interactions energy: -715.246 where: short stacking energy: -305.629 Base-Backbone interact. energy: -1.030 local terms energy: -340.353765 where: bonds (distance) C4'-P energy: -63.068 bonds (distance) P-C4' energy: -63.612 flat angles C4'-P-C4' energy: -68.465 flat angles P-C4'-P energy: -50.199 tors. eta vs tors. theta energy: -95.009 Dist. restrs. and SS energy: 3.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -1044.680332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.680332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.594191 (E_RNA) where: Base-Base interactions energy: -720.332 where: short stacking energy: -294.151 Base-Backbone interact. energy: -1.357 local terms energy: -323.904594 where: bonds (distance) C4'-P energy: -59.771 bonds (distance) P-C4' energy: -60.707 flat angles C4'-P-C4' energy: -64.299 flat angles P-C4'-P energy: -52.030 tors. eta vs tors. theta energy: -87.097 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -965.538700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.538700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.744456 (E_RNA) where: Base-Base interactions energy: -669.022 where: short stacking energy: -286.123 Base-Backbone interact. energy: -2.550 local terms energy: -304.172408 where: bonds (distance) C4'-P energy: -54.959 bonds (distance) P-C4' energy: -56.987 flat angles C4'-P-C4' energy: -69.424 flat angles P-C4'-P energy: -31.914 tors. eta vs tors. theta energy: -90.888 Dist. restrs. and SS energy: 10.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -980.560394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.560394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.002391 (E_RNA) where: Base-Base interactions energy: -647.361 where: short stacking energy: -280.744 Base-Backbone interact. energy: -0.924 local terms energy: -333.717287 where: bonds (distance) C4'-P energy: -61.393 bonds (distance) P-C4' energy: -64.599 flat angles C4'-P-C4' energy: -70.533 flat angles P-C4'-P energy: -42.025 tors. eta vs tors. theta energy: -95.167 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -969.926338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.926338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.789882 (E_RNA) where: Base-Base interactions energy: -668.132 where: short stacking energy: -285.857 Base-Backbone interact. energy: -0.483 local terms energy: -302.174646 where: bonds (distance) C4'-P energy: -49.555 bonds (distance) P-C4' energy: -62.832 flat angles C4'-P-C4' energy: -62.744 flat angles P-C4'-P energy: -41.180 tors. eta vs tors. theta energy: -85.864 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -814.052123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.052123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.477851 (E_RNA) where: Base-Base interactions energy: -551.028 where: short stacking energy: -239.369 Base-Backbone interact. energy: 1.005 local terms energy: -271.454821 where: bonds (distance) C4'-P energy: -53.382 bonds (distance) P-C4' energy: -56.734 flat angles C4'-P-C4' energy: -60.729 flat angles P-C4'-P energy: -37.242 tors. eta vs tors. theta energy: -63.369 Dist. restrs. and SS energy: 7.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -850.163437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.163437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.204016 (E_RNA) where: Base-Base interactions energy: -566.260 where: short stacking energy: -228.001 Base-Backbone interact. energy: -0.159 local terms energy: -284.784362 where: bonds (distance) C4'-P energy: -59.620 bonds (distance) P-C4' energy: -63.026 flat angles C4'-P-C4' energy: -64.835 flat angles P-C4'-P energy: -42.108 tors. eta vs tors. theta energy: -55.195 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -735.316528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.316528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.063855 (E_RNA) where: Base-Base interactions energy: -498.413 where: short stacking energy: -200.334 Base-Backbone interact. energy: 0.315 local terms energy: -256.965218 where: bonds (distance) C4'-P energy: -52.144 bonds (distance) P-C4' energy: -52.149 flat angles C4'-P-C4' energy: -58.802 flat angles P-C4'-P energy: -42.358 tors. eta vs tors. theta energy: -51.512 Dist. restrs. and SS energy: 19.747 (S_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: 14 Temperature: 1.300000 Total energy: -766.363111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.363111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.447353 (E_RNA) where: Base-Base interactions energy: -524.318 where: short stacking energy: -224.465 Base-Backbone interact. energy: -0.262 local terms energy: -242.867506 where: bonds (distance) C4'-P energy: -44.254 bonds (distance) P-C4' energy: -46.036 flat angles C4'-P-C4' energy: -62.730 flat angles P-C4'-P energy: -31.058 tors. eta vs tors. theta energy: -58.790 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -608.258658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.258658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.122337 (E_RNA) where: Base-Base interactions energy: -403.717 where: short stacking energy: -158.802 Base-Backbone interact. energy: 4.921 local terms energy: -218.325692 where: bonds (distance) C4'-P energy: -54.190 bonds (distance) P-C4' energy: -50.215 flat angles C4'-P-C4' energy: -55.631 flat angles P-C4'-P energy: -31.041 tors. eta vs tors. theta energy: -27.249 Dist. restrs. and SS energy: 8.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -1051.783225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.783225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.407970 (E_RNA) where: Base-Base interactions energy: -726.826 where: short stacking energy: -289.363 Base-Backbone interact. energy: 0.008 local terms energy: -329.590767 where: bonds (distance) C4'-P energy: -61.851 bonds (distance) P-C4' energy: -68.918 flat angles C4'-P-C4' energy: -74.007 flat angles P-C4'-P energy: -36.461 tors. eta vs tors. theta energy: -88.353 Dist. restrs. and SS energy: 4.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -1032.031157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.031157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.226275 (E_RNA) where: Base-Base interactions energy: -718.640 where: short stacking energy: -293.323 Base-Backbone interact. energy: -2.456 local terms energy: -312.130397 where: bonds (distance) C4'-P energy: -57.137 bonds (distance) P-C4' energy: -55.724 flat angles C4'-P-C4' energy: -69.899 flat angles P-C4'-P energy: -47.867 tors. eta vs tors. theta energy: -81.504 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -964.584138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.584138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.511084 (E_RNA) where: Base-Base interactions energy: -678.291 where: short stacking energy: -267.191 Base-Backbone interact. energy: -3.734 local terms energy: -292.486043 where: bonds (distance) C4'-P energy: -60.326 bonds (distance) P-C4' energy: -52.842 flat angles C4'-P-C4' energy: -53.302 flat angles P-C4'-P energy: -41.164 tors. eta vs tors. theta energy: -84.852 Dist. restrs. and SS energy: 9.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -987.077381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.077381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.680331 (E_RNA) where: Base-Base interactions energy: -662.499 where: short stacking energy: -263.454 Base-Backbone interact. energy: -0.678 local terms energy: -324.503961 where: bonds (distance) C4'-P energy: -63.882 bonds (distance) P-C4' energy: -63.075 flat angles C4'-P-C4' energy: -69.032 flat angles P-C4'-P energy: -47.992 tors. eta vs tors. theta energy: -80.523 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -931.990872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.990872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.207846 (E_RNA) where: Base-Base interactions energy: -614.628 where: short stacking energy: -259.042 Base-Backbone interact. energy: -0.246 local terms energy: -318.334222 where: bonds (distance) C4'-P energy: -58.306 bonds (distance) P-C4' energy: -62.789 flat angles C4'-P-C4' energy: -60.320 flat angles P-C4'-P energy: -49.159 tors. eta vs tors. theta energy: -87.760 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 15 Temperature: 1.150000 Total energy: -876.441281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.441281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.127888 (E_RNA) where: Base-Base interactions energy: -587.877 where: short stacking energy: -232.693 Base-Backbone interact. energy: 1.297 local terms energy: -297.546985 where: bonds (distance) C4'-P energy: -65.817 bonds (distance) P-C4' energy: -48.052 flat angles C4'-P-C4' energy: -67.897 flat angles P-C4'-P energy: -44.819 tors. eta vs tors. theta energy: -70.961 Dist. restrs. and SS energy: 7.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -792.958581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.958581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.800329 (E_RNA) where: Base-Base interactions energy: -537.992 where: short stacking energy: -239.454 Base-Backbone interact. energy: 1.145 local terms energy: -266.953850 where: bonds (distance) C4'-P energy: -49.058 bonds (distance) P-C4' energy: -57.151 flat angles C4'-P-C4' energy: -52.500 flat angles P-C4'-P energy: -37.257 tors. eta vs tors. theta energy: -70.987 Dist. restrs. and SS energy: 10.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -786.648999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.648999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.411301 (E_RNA) where: Base-Base interactions energy: -532.984 where: short stacking energy: -209.052 Base-Backbone interact. energy: 0.935 local terms energy: -255.361806 where: bonds (distance) C4'-P energy: -53.015 bonds (distance) P-C4' energy: -54.457 flat angles C4'-P-C4' energy: -57.682 flat angles P-C4'-P energy: -34.816 tors. eta vs tors. theta energy: -55.393 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -695.289348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.289348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.617631 (E_RNA) where: Base-Base interactions energy: -481.447 where: short stacking energy: -193.000 Base-Backbone interact. energy: 0.397 local terms energy: -228.567114 where: bonds (distance) C4'-P energy: -45.323 bonds (distance) P-C4' energy: -57.689 flat angles C4'-P-C4' energy: -50.938 flat angles P-C4'-P energy: -33.548 tors. eta vs tors. theta energy: -41.069 Dist. restrs. and SS energy: 14.328 (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: 7 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -639.585394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.585394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.412533 (E_RNA) where: Base-Base interactions energy: -449.122 where: short stacking energy: -164.126 Base-Backbone interact. energy: 0.024 local terms energy: -200.314039 where: bonds (distance) C4'-P energy: -45.553 bonds (distance) P-C4' energy: -46.530 flat angles C4'-P-C4' energy: -45.129 flat angles P-C4'-P energy: -28.841 tors. eta vs tors. theta energy: -34.262 Dist. restrs. and SS energy: 9.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -1053.374151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.374151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.358170 (E_RNA) where: Base-Base interactions energy: -730.353 where: short stacking energy: -290.728 Base-Backbone interact. energy: -1.535 local terms energy: -326.470467 where: bonds (distance) C4'-P energy: -59.135 bonds (distance) P-C4' energy: -74.639 flat angles C4'-P-C4' energy: -71.551 flat angles P-C4'-P energy: -37.544 tors. eta vs tors. theta energy: -83.601 Dist. restrs. and SS energy: 4.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -1046.993060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.993060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.808724 (E_RNA) where: Base-Base interactions energy: -721.943 where: short stacking energy: -301.701 Base-Backbone interact. energy: -2.707 local terms energy: -323.159590 where: bonds (distance) C4'-P energy: -59.120 bonds (distance) P-C4' energy: -62.952 flat angles C4'-P-C4' energy: -71.784 flat angles P-C4'-P energy: -41.118 tors. eta vs tors. theta energy: -88.186 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -960.887185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.887185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.265734 (E_RNA) where: Base-Base interactions energy: -648.078 where: short stacking energy: -281.101 Base-Backbone interact. energy: -3.159 local terms energy: -318.029127 where: bonds (distance) C4'-P energy: -60.570 bonds (distance) P-C4' energy: -57.585 flat angles C4'-P-C4' energy: -69.560 flat angles P-C4'-P energy: -47.297 tors. eta vs tors. theta energy: -83.018 Dist. restrs. and SS energy: 8.379 (S_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: 16 Temperature: 1.050000 Total energy: -985.529816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.529816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.457945 (E_RNA) where: Base-Base interactions energy: -670.599 where: short stacking energy: -278.148 Base-Backbone interact. energy: -1.538 local terms energy: -314.320604 where: bonds (distance) C4'-P energy: -50.687 bonds (distance) P-C4' energy: -59.101 flat angles C4'-P-C4' energy: -69.864 flat angles P-C4'-P energy: -45.775 tors. eta vs tors. theta energy: -88.894 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -947.908876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.908876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.709479 (E_RNA) where: Base-Base interactions energy: -643.335 where: short stacking energy: -270.519 Base-Backbone interact. energy: -1.205 local terms energy: -304.169543 where: bonds (distance) C4'-P energy: -58.620 bonds (distance) P-C4' energy: -59.740 flat angles C4'-P-C4' energy: -62.106 flat angles P-C4'-P energy: -43.698 tors. eta vs tors. theta energy: -80.006 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -877.633737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.633737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.413204 (E_RNA) where: Base-Base interactions energy: -584.034 where: short stacking energy: -234.114 Base-Backbone interact. energy: -0.667 local terms energy: -293.712643 where: bonds (distance) C4'-P energy: -53.350 bonds (distance) P-C4' energy: -59.886 flat angles C4'-P-C4' energy: -71.760 flat angles P-C4'-P energy: -39.765 tors. eta vs tors. theta energy: -68.952 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -844.262856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.262856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.211951 (E_RNA) where: Base-Base interactions energy: -556.421 where: short stacking energy: -227.155 Base-Backbone interact. energy: 0.957 local terms energy: -289.748327 where: bonds (distance) C4'-P energy: -57.183 bonds (distance) P-C4' energy: -59.060 flat angles C4'-P-C4' energy: -70.338 flat angles P-C4'-P energy: -37.615 tors. eta vs tors. theta energy: -65.553 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -776.380268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.380268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.126644 (E_RNA) where: Base-Base interactions energy: -533.515 where: short stacking energy: -209.839 Base-Backbone interact. energy: 0.704 local terms energy: -251.316047 where: bonds (distance) C4'-P energy: -55.451 bonds (distance) P-C4' energy: -57.404 flat angles C4'-P-C4' energy: -47.679 flat angles P-C4'-P energy: -28.710 tors. eta vs tors. theta energy: -62.072 Dist. restrs. and SS energy: 7.746 (S_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: 16 Temperature: 1.300000 Total energy: -719.980971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.980971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.561822 (E_RNA) where: Base-Base interactions energy: -495.971 where: short stacking energy: -186.314 Base-Backbone interact. energy: 0.763 local terms energy: -242.354471 where: bonds (distance) C4'-P energy: -59.516 bonds (distance) P-C4' energy: -42.128 flat angles C4'-P-C4' energy: -59.925 flat angles P-C4'-P energy: -32.791 tors. eta vs tors. theta energy: -47.994 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: 10, replica: 3 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -618.435482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.435482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.914770 (E_RNA) where: Base-Base interactions energy: -420.031 where: short stacking energy: -168.362 Base-Backbone interact. energy: 0.055 local terms energy: -215.938804 where: bonds (distance) C4'-P energy: -47.299 bonds (distance) P-C4' energy: -46.726 flat angles C4'-P-C4' energy: -52.836 flat angles P-C4'-P energy: -27.124 tors. eta vs tors. theta energy: -41.954 Dist. restrs. and SS energy: 17.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -1057.736254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.736254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.535209 (E_RNA) where: Base-Base interactions energy: -737.122 where: short stacking energy: -293.456 Base-Backbone interact. energy: 2.986 local terms energy: -327.399613 where: bonds (distance) C4'-P energy: -61.443 bonds (distance) P-C4' energy: -58.607 flat angles C4'-P-C4' energy: -72.224 flat angles P-C4'-P energy: -46.473 tors. eta vs tors. theta energy: -88.654 Dist. restrs. and SS energy: 3.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -1037.891247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.891247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.392609 (E_RNA) where: Base-Base interactions energy: -711.286 where: short stacking energy: -291.072 Base-Backbone interact. energy: -0.875 local terms energy: -326.231296 where: bonds (distance) C4'-P energy: -58.483 bonds (distance) P-C4' energy: -58.350 flat angles C4'-P-C4' energy: -72.014 flat angles P-C4'-P energy: -49.679 tors. eta vs tors. theta energy: -87.705 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -969.555957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.555957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.075975 (E_RNA) where: Base-Base interactions energy: -670.490 where: short stacking energy: -268.156 Base-Backbone interact. energy: -1.018 local terms energy: -306.567892 where: bonds (distance) C4'-P energy: -52.882 bonds (distance) P-C4' energy: -64.739 flat angles C4'-P-C4' energy: -74.501 flat angles P-C4'-P energy: -35.368 tors. eta vs tors. theta energy: -79.077 Dist. restrs. and SS energy: 8.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -1006.396082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.396082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.130309 (E_RNA) where: Base-Base interactions energy: -684.939 where: short stacking energy: -296.550 Base-Backbone interact. energy: -1.060 local terms energy: -322.131180 where: bonds (distance) C4'-P energy: -53.648 bonds (distance) P-C4' energy: -61.654 flat angles C4'-P-C4' energy: -66.090 flat angles P-C4'-P energy: -45.728 tors. eta vs tors. theta energy: -95.012 Dist. restrs. and SS energy: 1.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -923.591035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.591035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.784681 (E_RNA) where: Base-Base interactions energy: -618.701 where: short stacking energy: -261.165 Base-Backbone interact. energy: -1.022 local terms energy: -304.061724 where: bonds (distance) C4'-P energy: -63.840 bonds (distance) P-C4' energy: -60.592 flat angles C4'-P-C4' energy: -55.635 flat angles P-C4'-P energy: -44.222 tors. eta vs tors. theta energy: -79.773 Dist. restrs. and SS energy: 0.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -885.915526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.915526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.992298 (E_RNA) where: Base-Base interactions energy: -610.125 where: short stacking energy: -244.031 Base-Backbone interact. energy: -0.647 local terms energy: -276.220492 where: bonds (distance) C4'-P energy: -51.731 bonds (distance) P-C4' energy: -48.933 flat angles C4'-P-C4' energy: -56.934 flat angles P-C4'-P energy: -44.002 tors. eta vs tors. theta energy: -74.620 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -803.650326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.650326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.605792 (E_RNA) where: Base-Base interactions energy: -531.786 where: short stacking energy: -220.501 Base-Backbone interact. energy: -0.230 local terms energy: -272.589432 where: bonds (distance) C4'-P energy: -52.702 bonds (distance) P-C4' energy: -54.048 flat angles C4'-P-C4' energy: -57.368 flat angles P-C4'-P energy: -46.829 tors. eta vs tors. theta energy: -61.643 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -748.914706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.914706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.778879 (E_RNA) where: Base-Base interactions energy: -482.842 where: short stacking energy: -199.819 Base-Backbone interact. energy: -0.807 local terms energy: -275.129880 where: bonds (distance) C4'-P energy: -65.991 bonds (distance) P-C4' energy: -67.776 flat angles C4'-P-C4' energy: -41.334 flat angles P-C4'-P energy: -38.284 tors. eta vs tors. theta energy: -61.745 Dist. restrs. and SS energy: 9.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -675.806366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.806366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.448189 (E_RNA) where: Base-Base interactions energy: -475.552 where: short stacking energy: -184.376 Base-Backbone interact. energy: 1.745 local terms energy: -219.641279 where: bonds (distance) C4'-P energy: -46.932 bonds (distance) P-C4' energy: -46.342 flat angles C4'-P-C4' energy: -47.162 flat angles P-C4'-P energy: -33.758 tors. eta vs tors. theta energy: -45.447 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: 10, replica: 3 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -612.839587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.839587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.273181 (E_RNA) where: Base-Base interactions energy: -418.933 where: short stacking energy: -193.214 Base-Backbone interact. energy: -1.923 local terms energy: -208.417625 where: bonds (distance) C4'-P energy: -45.030 bonds (distance) P-C4' energy: -53.383 flat angles C4'-P-C4' energy: -37.108 flat angles P-C4'-P energy: -26.447 tors. eta vs tors. theta energy: -46.450 Dist. restrs. and SS energy: 16.434 (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: 6 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -1047.794157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.794157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.591453 (E_RNA) where: Base-Base interactions energy: -708.043 where: short stacking energy: -287.272 Base-Backbone interact. energy: -0.306 local terms energy: -341.242634 where: bonds (distance) C4'-P energy: -68.449 bonds (distance) P-C4' energy: -61.058 flat angles C4'-P-C4' energy: -72.235 flat angles P-C4'-P energy: -50.063 tors. eta vs tors. theta energy: -89.437 Dist. restrs. and SS energy: 1.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -1013.896343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.896343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.424683 (E_RNA) where: Base-Base interactions energy: -675.710 where: short stacking energy: -297.565 Base-Backbone interact. energy: -1.208 local terms energy: -338.507311 where: bonds (distance) C4'-P energy: -65.611 bonds (distance) P-C4' energy: -70.598 flat angles C4'-P-C4' energy: -70.106 flat angles P-C4'-P energy: -48.479 tors. eta vs tors. theta energy: -83.714 Dist. restrs. and SS energy: 1.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -995.299712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.299712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.405091 (E_RNA) where: Base-Base interactions energy: -688.814 where: short stacking energy: -276.739 Base-Backbone interact. energy: -0.745 local terms energy: -306.846763 where: bonds (distance) C4'-P energy: -57.400 bonds (distance) P-C4' energy: -57.038 flat angles C4'-P-C4' energy: -64.996 flat angles P-C4'-P energy: -44.489 tors. eta vs tors. theta energy: -82.923 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -941.188067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.188067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.160119 (E_RNA) where: Base-Base interactions energy: -651.491 where: short stacking energy: -267.316 Base-Backbone interact. energy: -1.739 local terms energy: -298.929517 where: bonds (distance) C4'-P energy: -55.793 bonds (distance) P-C4' energy: -56.979 flat angles C4'-P-C4' energy: -66.281 flat angles P-C4'-P energy: -41.325 tors. eta vs tors. theta energy: -78.551 Dist. restrs. and SS energy: 10.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -953.950045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.950045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.797393 (E_RNA) where: Base-Base interactions energy: -636.231 where: short stacking energy: -267.682 Base-Backbone interact. energy: -0.390 local terms energy: -318.175506 where: bonds (distance) C4'-P energy: -57.194 bonds (distance) P-C4' energy: -65.831 flat angles C4'-P-C4' energy: -67.774 flat angles P-C4'-P energy: -44.485 tors. eta vs tors. theta energy: -82.890 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -886.156137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.156137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.766919 (E_RNA) where: Base-Base interactions energy: -608.840 where: short stacking energy: -239.893 Base-Backbone interact. energy: -0.000 local terms energy: -277.926470 where: bonds (distance) C4'-P energy: -48.726 bonds (distance) P-C4' energy: -59.025 flat angles C4'-P-C4' energy: -56.273 flat angles P-C4'-P energy: -45.913 tors. eta vs tors. theta energy: -67.990 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -824.639111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.639111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.944191 (E_RNA) where: Base-Base interactions energy: -561.063 where: short stacking energy: -224.638 Base-Backbone interact. energy: -0.706 local terms energy: -263.175223 where: bonds (distance) C4'-P energy: -48.739 bonds (distance) P-C4' energy: -57.151 flat angles C4'-P-C4' energy: -58.537 flat angles P-C4'-P energy: -32.217 tors. eta vs tors. theta energy: -66.531 Dist. restrs. and SS energy: 0.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -739.253451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.253451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.571738 (E_RNA) where: Base-Base interactions energy: -501.152 where: short stacking energy: -209.718 Base-Backbone interact. energy: -2.782 local terms energy: -241.637575 where: bonds (distance) C4'-P energy: -53.785 bonds (distance) P-C4' energy: -55.599 flat angles C4'-P-C4' energy: -47.404 flat angles P-C4'-P energy: -26.857 tors. eta vs tors. theta energy: -57.992 Dist. restrs. and SS energy: 6.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -651.351013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.351013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.651724 (E_RNA) where: Base-Base interactions energy: -445.062 where: short stacking energy: -162.988 Base-Backbone interact. energy: -1.328 local terms energy: -218.262252 where: bonds (distance) C4'-P energy: -54.508 bonds (distance) P-C4' energy: -45.461 flat angles C4'-P-C4' energy: -48.321 flat angles P-C4'-P energy: -27.660 tors. eta vs tors. theta energy: -42.312 Dist. restrs. and SS energy: 13.301 (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: 3 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -637.497074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.497074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.521143 (E_RNA) where: Base-Base interactions energy: -436.367 where: short stacking energy: -167.946 Base-Backbone interact. energy: 1.547 local terms energy: -210.700799 where: bonds (distance) C4'-P energy: -52.806 bonds (distance) P-C4' energy: -45.160 flat angles C4'-P-C4' energy: -45.864 flat angles P-C4'-P energy: -21.852 tors. eta vs tors. theta energy: -45.019 Dist. restrs. and SS energy: 8.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -1044.409604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.409604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.299319 (E_RNA) where: Base-Base interactions energy: -718.759 where: short stacking energy: -290.143 Base-Backbone interact. energy: -1.319 local terms energy: -325.221259 where: bonds (distance) C4'-P energy: -54.592 bonds (distance) P-C4' energy: -56.750 flat angles C4'-P-C4' energy: -71.492 flat angles P-C4'-P energy: -50.217 tors. eta vs tors. theta energy: -92.170 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -1041.139902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.139902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.399559 (E_RNA) where: Base-Base interactions energy: -707.929 where: short stacking energy: -294.270 Base-Backbone interact. energy: -1.891 local terms energy: -332.579742 where: bonds (distance) C4'-P energy: -64.508 bonds (distance) P-C4' energy: -59.681 flat angles C4'-P-C4' energy: -76.056 flat angles P-C4'-P energy: -42.047 tors. eta vs tors. theta energy: -90.288 Dist. restrs. and SS energy: 1.260 (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: 8 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -997.872687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.872687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.883616 (E_RNA) where: Base-Base interactions energy: -690.751 where: short stacking energy: -283.076 Base-Backbone interact. energy: 2.680 local terms energy: -310.812675 where: bonds (distance) C4'-P energy: -65.588 bonds (distance) P-C4' energy: -47.754 flat angles C4'-P-C4' energy: -71.620 flat angles P-C4'-P energy: -50.279 tors. eta vs tors. theta energy: -75.571 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -965.423188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.423188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.525182 (E_RNA) where: Base-Base interactions energy: -661.293 where: short stacking energy: -265.425 Base-Backbone interact. energy: -2.194 local terms energy: -303.038131 where: bonds (distance) C4'-P energy: -61.667 bonds (distance) P-C4' energy: -62.852 flat angles C4'-P-C4' energy: -59.898 flat angles P-C4'-P energy: -35.387 tors. eta vs tors. theta energy: -83.233 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -893.754473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.754473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.334270 (E_RNA) where: Base-Base interactions energy: -619.952 where: short stacking energy: -252.495 Base-Backbone interact. energy: 2.148 local terms energy: -285.530357 where: bonds (distance) C4'-P energy: -52.378 bonds (distance) P-C4' energy: -59.312 flat angles C4'-P-C4' energy: -63.402 flat angles P-C4'-P energy: -31.340 tors. eta vs tors. theta energy: -79.099 Dist. restrs. and SS energy: 9.580 (S_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: 19 Temperature: 1.150000 Total energy: -929.746962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.746962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.843370 (E_RNA) where: Base-Base interactions energy: -626.470 where: short stacking energy: -275.719 Base-Backbone interact. energy: 3.633 local terms energy: -308.006775 where: bonds (distance) C4'-P energy: -55.030 bonds (distance) P-C4' energy: -60.103 flat angles C4'-P-C4' energy: -69.316 flat angles P-C4'-P energy: -45.473 tors. eta vs tors. theta energy: -78.086 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -849.705663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.705663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.917485 (E_RNA) where: Base-Base interactions energy: -573.200 where: short stacking energy: -229.657 Base-Backbone interact. energy: 2.240 local terms energy: -279.957230 where: bonds (distance) C4'-P energy: -55.124 bonds (distance) P-C4' energy: -51.005 flat angles C4'-P-C4' energy: -64.948 flat angles P-C4'-P energy: -42.062 tors. eta vs tors. theta energy: -66.818 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -773.238649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.238649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.434085 (E_RNA) where: Base-Base interactions energy: -525.744 where: short stacking energy: -213.581 Base-Backbone interact. energy: -3.531 local terms energy: -254.158999 where: bonds (distance) C4'-P energy: -35.677 bonds (distance) P-C4' energy: -53.350 flat angles C4'-P-C4' energy: -56.336 flat angles P-C4'-P energy: -37.905 tors. eta vs tors. theta energy: -70.890 Dist. restrs. and SS energy: 10.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -699.344546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.344546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.693712 (E_RNA) where: Base-Base interactions energy: -475.221 where: short stacking energy: -205.591 Base-Backbone interact. energy: -0.109 local terms energy: -235.363616 where: bonds (distance) C4'-P energy: -51.918 bonds (distance) P-C4' energy: -60.037 flat angles C4'-P-C4' energy: -53.190 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -46.323 Dist. restrs. and SS energy: 11.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -656.940978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.940978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.928625 (E_RNA) where: Base-Base interactions energy: -428.429 where: short stacking energy: -161.532 Base-Backbone interact. energy: -1.054 local terms energy: -230.445798 where: bonds (distance) C4'-P energy: -56.489 bonds (distance) P-C4' energy: -56.100 flat angles C4'-P-C4' energy: -49.331 flat angles P-C4'-P energy: -27.302 tors. eta vs tors. theta energy: -41.224 Dist. restrs. and SS energy: 2.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -1058.335587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.335587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.656054 (E_RNA) where: Base-Base interactions energy: -717.222 where: short stacking energy: -293.817 Base-Backbone interact. energy: -1.591 local terms energy: -341.843377 where: bonds (distance) C4'-P energy: -71.068 bonds (distance) P-C4' energy: -61.336 flat angles C4'-P-C4' energy: -70.196 flat angles P-C4'-P energy: -47.373 tors. eta vs tors. theta energy: -91.871 Dist. restrs. and SS energy: 2.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -1050.566544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.566544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.870612 (E_RNA) where: Base-Base interactions energy: -701.667 where: short stacking energy: -312.295 Base-Backbone interact. energy: -1.066 local terms energy: -349.137119 where: bonds (distance) C4'-P energy: -64.572 bonds (distance) P-C4' energy: -61.119 flat angles C4'-P-C4' energy: -74.066 flat angles P-C4'-P energy: -50.088 tors. eta vs tors. theta energy: -99.292 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -990.797200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.797200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.908271 (E_RNA) where: Base-Base interactions energy: -698.950 where: short stacking energy: -284.801 Base-Backbone interact. energy: -1.850 local terms energy: -291.108825 where: bonds (distance) C4'-P energy: -55.603 bonds (distance) P-C4' energy: -53.165 flat angles C4'-P-C4' energy: -63.526 flat angles P-C4'-P energy: -43.697 tors. eta vs tors. theta energy: -75.117 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -961.604204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.604204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.334335 (E_RNA) where: Base-Base interactions energy: -664.129 where: short stacking energy: -264.472 Base-Backbone interact. energy: 1.349 local terms energy: -299.554403 where: bonds (distance) C4'-P energy: -54.362 bonds (distance) P-C4' energy: -67.298 flat angles C4'-P-C4' energy: -66.262 flat angles P-C4'-P energy: -33.770 tors. eta vs tors. theta energy: -77.862 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -949.033571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.033571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.392831 (E_RNA) where: Base-Base interactions energy: -643.046 where: short stacking energy: -269.588 Base-Backbone interact. energy: -1.238 local terms energy: -305.109530 where: bonds (distance) C4'-P energy: -56.809 bonds (distance) P-C4' energy: -58.746 flat angles C4'-P-C4' energy: -68.610 flat angles P-C4'-P energy: -42.308 tors. eta vs tors. theta energy: -78.636 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -912.159562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.159562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.320144 (E_RNA) where: Base-Base interactions energy: -615.235 where: short stacking energy: -241.103 Base-Backbone interact. energy: -2.894 local terms energy: -295.191531 where: bonds (distance) C4'-P energy: -59.669 bonds (distance) P-C4' energy: -53.841 flat angles C4'-P-C4' energy: -68.601 flat angles P-C4'-P energy: -40.466 tors. eta vs tors. theta energy: -72.615 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -805.089609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.089609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.882170 (E_RNA) where: Base-Base interactions energy: -546.094 where: short stacking energy: -224.374 Base-Backbone interact. energy: -1.160 local terms energy: -263.627878 where: bonds (distance) C4'-P energy: -53.848 bonds (distance) P-C4' energy: -49.030 flat angles C4'-P-C4' energy: -55.142 flat angles P-C4'-P energy: -39.178 tors. eta vs tors. theta energy: -66.431 Dist. restrs. and SS energy: 5.793 (S_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: 20 Temperature: 1.250000 Total energy: -807.112140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.112140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.858032 (E_RNA) where: Base-Base interactions energy: -558.984 where: short stacking energy: -222.313 Base-Backbone interact. energy: -0.153 local terms energy: -248.721802 where: bonds (distance) C4'-P energy: -44.638 bonds (distance) P-C4' energy: -47.444 flat angles C4'-P-C4' energy: -62.098 flat angles P-C4'-P energy: -37.634 tors. eta vs tors. theta energy: -56.908 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -767.682723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.682723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.006554 (E_RNA) where: Base-Base interactions energy: -527.846 where: short stacking energy: -213.414 Base-Backbone interact. energy: -1.479 local terms energy: -239.681705 where: bonds (distance) C4'-P energy: -51.742 bonds (distance) P-C4' energy: -57.729 flat angles C4'-P-C4' energy: -49.875 flat angles P-C4'-P energy: -32.344 tors. eta vs tors. theta energy: -47.991 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -720.695705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.695705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.915748 (E_RNA) where: Base-Base interactions energy: -470.014 where: short stacking energy: -187.922 Base-Backbone interact. energy: 2.528 local terms energy: -254.429152 where: bonds (distance) C4'-P energy: -52.187 bonds (distance) P-C4' energy: -61.116 flat angles C4'-P-C4' energy: -63.571 flat angles P-C4'-P energy: -32.149 tors. eta vs tors. theta energy: -45.406 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -1057.565077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.565077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.036657 (E_RNA) where: Base-Base interactions energy: -715.384 where: short stacking energy: -302.716 Base-Backbone interact. energy: 0.874 local terms energy: -344.526578 where: bonds (distance) C4'-P energy: -57.876 bonds (distance) P-C4' energy: -71.364 flat angles C4'-P-C4' energy: -72.185 flat angles P-C4'-P energy: -49.174 tors. eta vs tors. theta energy: -93.927 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -1077.106682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.106682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.920374 (E_RNA) where: Base-Base interactions energy: -726.658 where: short stacking energy: -307.648 Base-Backbone interact. energy: -1.072 local terms energy: -350.191181 where: bonds (distance) C4'-P energy: -61.473 bonds (distance) P-C4' energy: -71.007 flat angles C4'-P-C4' energy: -75.067 flat angles P-C4'-P energy: -47.550 tors. eta vs tors. theta energy: -95.096 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -1011.836753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.836753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.360984 (E_RNA) where: Base-Base interactions energy: -694.259 where: short stacking energy: -271.515 Base-Backbone interact. energy: -1.316 local terms energy: -317.786328 where: bonds (distance) C4'-P energy: -53.970 bonds (distance) P-C4' energy: -70.885 flat angles C4'-P-C4' energy: -66.449 flat angles P-C4'-P energy: -49.813 tors. eta vs tors. theta energy: -76.669 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -995.904819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.904819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.471608 (E_RNA) where: Base-Base interactions energy: -678.150 where: short stacking energy: -276.746 Base-Backbone interact. energy: -0.711 local terms energy: -318.610685 where: bonds (distance) C4'-P energy: -61.718 bonds (distance) P-C4' energy: -61.681 flat angles C4'-P-C4' energy: -61.823 flat angles P-C4'-P energy: -50.732 tors. eta vs tors. theta energy: -82.658 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -965.881902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.881902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.239206 (E_RNA) where: Base-Base interactions energy: -645.611 where: short stacking energy: -248.797 Base-Backbone interact. energy: -1.449 local terms energy: -319.179321 where: bonds (distance) C4'-P energy: -55.795 bonds (distance) P-C4' energy: -75.173 flat angles C4'-P-C4' energy: -71.338 flat angles P-C4'-P energy: -42.752 tors. eta vs tors. theta energy: -74.121 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -912.286140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.286140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.571885 (E_RNA) where: Base-Base interactions energy: -623.690 where: short stacking energy: -263.907 Base-Backbone interact. energy: -1.746 local terms energy: -288.135871 where: bonds (distance) C4'-P energy: -63.119 bonds (distance) P-C4' energy: -49.923 flat angles C4'-P-C4' energy: -61.865 flat angles P-C4'-P energy: -35.908 tors. eta vs tors. theta energy: -77.321 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -866.826800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.826800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.092429 (E_RNA) where: Base-Base interactions energy: -595.942 where: short stacking energy: -241.346 Base-Backbone interact. energy: -1.685 local terms energy: -270.464579 where: bonds (distance) C4'-P energy: -43.683 bonds (distance) P-C4' energy: -55.703 flat angles C4'-P-C4' energy: -54.315 flat angles P-C4'-P energy: -37.834 tors. eta vs tors. theta energy: -78.930 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -797.125459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.125459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.430806 (E_RNA) where: Base-Base interactions energy: -532.349 where: short stacking energy: -216.103 Base-Backbone interact. energy: -2.030 local terms energy: -264.052209 where: bonds (distance) C4'-P energy: -53.226 bonds (distance) P-C4' energy: -59.933 flat angles C4'-P-C4' energy: -53.789 flat angles P-C4'-P energy: -35.542 tors. eta vs tors. theta energy: -61.562 Dist. restrs. and SS energy: 1.305 (S_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: 21 Temperature: 1.300000 Total energy: -791.254015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.254015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.096937 (E_RNA) where: Base-Base interactions energy: -534.510 where: short stacking energy: -222.860 Base-Backbone interact. energy: 0.358 local terms energy: -258.944799 where: bonds (distance) C4'-P energy: -53.121 bonds (distance) P-C4' energy: -50.211 flat angles C4'-P-C4' energy: -62.875 flat angles P-C4'-P energy: -38.674 tors. eta vs tors. theta energy: -54.065 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -725.729144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.729144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.148531 (E_RNA) where: Base-Base interactions energy: -505.621 where: short stacking energy: -211.290 Base-Backbone interact. energy: 1.918 local terms energy: -224.444863 where: bonds (distance) C4'-P energy: -57.909 bonds (distance) P-C4' energy: -41.888 flat angles C4'-P-C4' energy: -55.013 flat angles P-C4'-P energy: -25.178 tors. eta vs tors. theta energy: -44.458 Dist. restrs. and SS energy: 2.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -1095.378685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.378685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.615429 (E_RNA) where: Base-Base interactions energy: -740.274 where: short stacking energy: -304.788 Base-Backbone interact. energy: -0.602 local terms energy: -354.739012 where: bonds (distance) C4'-P energy: -68.952 bonds (distance) P-C4' energy: -70.998 flat angles C4'-P-C4' energy: -72.067 flat angles P-C4'-P energy: -45.345 tors. eta vs tors. theta energy: -97.376 Dist. restrs. and SS energy: 0.237 (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: 6 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -1030.731452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.731452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.874142 (E_RNA) where: Base-Base interactions energy: -713.168 where: short stacking energy: -298.796 Base-Backbone interact. energy: 2.254 local terms energy: -320.960616 where: bonds (distance) C4'-P energy: -57.753 bonds (distance) P-C4' energy: -69.138 flat angles C4'-P-C4' energy: -64.529 flat angles P-C4'-P energy: -44.727 tors. eta vs tors. theta energy: -84.813 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -1004.838888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.838888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.537829 (E_RNA) where: Base-Base interactions energy: -699.339 where: short stacking energy: -278.548 Base-Backbone interact. energy: -0.528 local terms energy: -305.670409 where: bonds (distance) C4'-P energy: -56.361 bonds (distance) P-C4' energy: -56.316 flat angles C4'-P-C4' energy: -60.938 flat angles P-C4'-P energy: -54.160 tors. eta vs tors. theta energy: -77.896 Dist. restrs. and SS energy: 0.699 (S_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: 22 Temperature: 1.050000 Total energy: -996.454375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.454375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.329163 (E_RNA) where: Base-Base interactions energy: -696.138 where: short stacking energy: -293.368 Base-Backbone interact. energy: 0.903 local terms energy: -302.093659 where: bonds (distance) C4'-P energy: -59.928 bonds (distance) P-C4' energy: -54.041 flat angles C4'-P-C4' energy: -60.633 flat angles P-C4'-P energy: -43.240 tors. eta vs tors. theta energy: -84.251 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -948.003230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.003230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.680747 (E_RNA) where: Base-Base interactions energy: -636.022 where: short stacking energy: -267.813 Base-Backbone interact. energy: 0.221 local terms energy: -313.879617 where: bonds (distance) C4'-P energy: -52.652 bonds (distance) P-C4' energy: -69.918 flat angles C4'-P-C4' energy: -67.473 flat angles P-C4'-P energy: -48.518 tors. eta vs tors. theta energy: -75.319 Dist. restrs. and SS energy: 1.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -900.208421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.208421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.794221 (E_RNA) where: Base-Base interactions energy: -614.133 where: short stacking energy: -246.956 Base-Backbone interact. energy: 1.493 local terms energy: -288.153343 where: bonds (distance) C4'-P energy: -52.471 bonds (distance) P-C4' energy: -54.060 flat angles C4'-P-C4' energy: -70.504 flat angles P-C4'-P energy: -39.152 tors. eta vs tors. theta energy: -71.967 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -888.729781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.729781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.878159 (E_RNA) where: Base-Base interactions energy: -628.638 where: short stacking energy: -255.207 Base-Backbone interact. energy: 4.780 local terms energy: -266.019860 where: bonds (distance) C4'-P energy: -46.965 bonds (distance) P-C4' energy: -56.555 flat angles C4'-P-C4' energy: -62.534 flat angles P-C4'-P energy: -26.773 tors. eta vs tors. theta energy: -73.193 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -843.608996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.608996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.242594 (E_RNA) where: Base-Base interactions energy: -565.196 where: short stacking energy: -228.517 Base-Backbone interact. energy: 2.584 local terms energy: -281.630538 where: bonds (distance) C4'-P energy: -57.089 bonds (distance) P-C4' energy: -59.909 flat angles C4'-P-C4' energy: -57.620 flat angles P-C4'-P energy: -40.685 tors. eta vs tors. theta energy: -66.328 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -778.165281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.165281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.607646 (E_RNA) where: Base-Base interactions energy: -552.877 where: short stacking energy: -233.622 Base-Backbone interact. energy: 0.716 local terms energy: -227.446474 where: bonds (distance) C4'-P energy: -45.720 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -56.728 flat angles P-C4'-P energy: -36.629 tors. eta vs tors. theta energy: -58.502 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -749.108981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.108981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.570366 (E_RNA) where: Base-Base interactions energy: -514.748 where: short stacking energy: -211.389 Base-Backbone interact. energy: -0.810 local terms energy: -234.012773 where: bonds (distance) C4'-P energy: -48.182 bonds (distance) P-C4' energy: -40.380 flat angles C4'-P-C4' energy: -58.144 flat angles P-C4'-P energy: -36.025 tors. eta vs tors. theta energy: -51.281 Dist. restrs. and SS energy: 0.461 (S_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: 23 Temperature: 0.900000 Total energy: -1086.042862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.042862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.988556 (E_RNA) where: Base-Base interactions energy: -742.795 where: short stacking energy: -331.045 Base-Backbone interact. energy: -2.168 local terms energy: -342.026030 where: bonds (distance) C4'-P energy: -65.025 bonds (distance) P-C4' energy: -62.713 flat angles C4'-P-C4' energy: -65.699 flat angles P-C4'-P energy: -46.973 tors. eta vs tors. theta energy: -101.616 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -1017.501635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.501635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.164557 (E_RNA) where: Base-Base interactions energy: -688.241 where: short stacking energy: -278.189 Base-Backbone interact. energy: -0.316 local terms energy: -329.608168 where: bonds (distance) C4'-P energy: -66.336 bonds (distance) P-C4' energy: -66.146 flat angles C4'-P-C4' energy: -67.060 flat angles P-C4'-P energy: -47.921 tors. eta vs tors. theta energy: -82.145 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -992.479639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.479639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.404350 (E_RNA) where: Base-Base interactions energy: -677.838 where: short stacking energy: -288.882 Base-Backbone interact. energy: 0.288 local terms energy: -315.853563 where: bonds (distance) C4'-P energy: -56.228 bonds (distance) P-C4' energy: -71.397 flat angles C4'-P-C4' energy: -58.274 flat angles P-C4'-P energy: -49.066 tors. eta vs tors. theta energy: -80.888 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -986.900997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.900997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.716197 (E_RNA) where: Base-Base interactions energy: -677.138 where: short stacking energy: -293.399 Base-Backbone interact. energy: -1.422 local terms energy: -309.156787 where: bonds (distance) C4'-P energy: -53.941 bonds (distance) P-C4' energy: -59.390 flat angles C4'-P-C4' energy: -66.181 flat angles P-C4'-P energy: -38.916 tors. eta vs tors. theta energy: -90.730 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -942.582476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.582476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.736241 (E_RNA) where: Base-Base interactions energy: -643.739 where: short stacking energy: -269.160 Base-Backbone interact. energy: -0.624 local terms energy: -299.372646 where: bonds (distance) C4'-P energy: -45.824 bonds (distance) P-C4' energy: -59.500 flat angles C4'-P-C4' energy: -69.535 flat angles P-C4'-P energy: -40.991 tors. eta vs tors. theta energy: -83.524 Dist. restrs. and SS energy: 1.154 (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: 4 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -893.092424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.092424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.737403 (E_RNA) where: Base-Base interactions energy: -608.098 where: short stacking energy: -251.517 Base-Backbone interact. energy: -0.940 local terms energy: -284.699367 where: bonds (distance) C4'-P energy: -54.178 bonds (distance) P-C4' energy: -60.028 flat angles C4'-P-C4' energy: -47.760 flat angles P-C4'-P energy: -47.647 tors. eta vs tors. theta energy: -75.086 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -890.386217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.386217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.309447 (E_RNA) where: Base-Base interactions energy: -589.173 where: short stacking energy: -251.179 Base-Backbone interact. energy: 1.513 local terms energy: -303.648682 where: bonds (distance) C4'-P energy: -57.812 bonds (distance) P-C4' energy: -58.437 flat angles C4'-P-C4' energy: -70.754 flat angles P-C4'-P energy: -46.831 tors. eta vs tors. theta energy: -69.814 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -814.448287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.448287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.797580 (E_RNA) where: Base-Base interactions energy: -549.439 where: short stacking energy: -206.792 Base-Backbone interact. energy: -0.470 local terms energy: -265.887807 where: bonds (distance) C4'-P energy: -48.309 bonds (distance) P-C4' energy: -56.045 flat angles C4'-P-C4' energy: -54.526 flat angles P-C4'-P energy: -47.844 tors. eta vs tors. theta energy: -59.163 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -785.805316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.805316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.847039 (E_RNA) where: Base-Base interactions energy: -534.406 where: short stacking energy: -209.004 Base-Backbone interact. energy: 2.246 local terms energy: -254.687301 where: bonds (distance) C4'-P energy: -42.850 bonds (distance) P-C4' energy: -69.312 flat angles C4'-P-C4' energy: -57.974 flat angles P-C4'-P energy: -28.540 tors. eta vs tors. theta energy: -56.011 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -753.890271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.890271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.681249 (E_RNA) where: Base-Base interactions energy: -530.221 where: short stacking energy: -206.170 Base-Backbone interact. energy: 2.584 local terms energy: -227.044252 where: bonds (distance) C4'-P energy: -35.280 bonds (distance) P-C4' energy: -59.975 flat angles C4'-P-C4' energy: -56.693 flat angles P-C4'-P energy: -24.375 tors. eta vs tors. theta energy: -50.721 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -1095.930902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.930902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.540312 (E_RNA) where: Base-Base interactions energy: -740.631 where: short stacking energy: -315.681 Base-Backbone interact. energy: -3.088 local terms energy: -352.820983 where: bonds (distance) C4'-P energy: -62.905 bonds (distance) P-C4' energy: -68.182 flat angles C4'-P-C4' energy: -72.852 flat angles P-C4'-P energy: -45.932 tors. eta vs tors. theta energy: -102.951 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -1025.768325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.768325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.081566 (E_RNA) where: Base-Base interactions energy: -711.059 where: short stacking energy: -297.240 Base-Backbone interact. energy: -2.155 local terms energy: -312.867177 where: bonds (distance) C4'-P energy: -59.327 bonds (distance) P-C4' energy: -57.771 flat angles C4'-P-C4' energy: -68.768 flat angles P-C4'-P energy: -40.296 tors. eta vs tors. theta energy: -86.704 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -1016.435614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.435614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.129677 (E_RNA) where: Base-Base interactions energy: -700.924 where: short stacking energy: -276.276 Base-Backbone interact. energy: -3.404 local terms energy: -312.801610 where: bonds (distance) C4'-P energy: -62.205 bonds (distance) P-C4' energy: -63.312 flat angles C4'-P-C4' energy: -69.240 flat angles P-C4'-P energy: -43.661 tors. eta vs tors. theta energy: -74.384 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -989.754217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.754217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.259283 (E_RNA) where: Base-Base interactions energy: -689.714 where: short stacking energy: -283.401 Base-Backbone interact. energy: -0.380 local terms energy: -301.164942 where: bonds (distance) C4'-P energy: -43.390 bonds (distance) P-C4' energy: -62.063 flat angles C4'-P-C4' energy: -69.972 flat angles P-C4'-P energy: -42.146 tors. eta vs tors. theta energy: -83.593 Dist. restrs. and SS energy: 1.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -964.250739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.250739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.578546 (E_RNA) where: Base-Base interactions energy: -653.923 where: short stacking energy: -283.378 Base-Backbone interact. energy: -1.771 local terms energy: -309.885018 where: bonds (distance) C4'-P energy: -49.666 bonds (distance) P-C4' energy: -62.190 flat angles C4'-P-C4' energy: -65.580 flat angles P-C4'-P energy: -46.306 tors. eta vs tors. theta energy: -86.143 Dist. restrs. and SS energy: 1.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -891.926347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.926347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.075219 (E_RNA) where: Base-Base interactions energy: -608.733 where: short stacking energy: -264.898 Base-Backbone interact. energy: -0.412 local terms energy: -283.930769 where: bonds (distance) C4'-P energy: -55.131 bonds (distance) P-C4' energy: -50.779 flat angles C4'-P-C4' energy: -58.093 flat angles P-C4'-P energy: -43.201 tors. eta vs tors. theta energy: -76.727 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -919.019725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.019725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.952105 (E_RNA) where: Base-Base interactions energy: -621.965 where: short stacking energy: -256.140 Base-Backbone interact. energy: -0.417 local terms energy: -297.569707 where: bonds (distance) C4'-P energy: -49.935 bonds (distance) P-C4' energy: -61.271 flat angles C4'-P-C4' energy: -57.737 flat angles P-C4'-P energy: -48.041 tors. eta vs tors. theta energy: -80.587 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -801.049641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.049641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.247075 (E_RNA) where: Base-Base interactions energy: -571.139 where: short stacking energy: -243.559 Base-Backbone interact. energy: 0.888 local terms energy: -231.996054 where: bonds (distance) C4'-P energy: -46.284 bonds (distance) P-C4' energy: -35.844 flat angles C4'-P-C4' energy: -56.317 flat angles P-C4'-P energy: -34.746 tors. eta vs tors. theta energy: -58.805 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -786.353527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.353527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.323268 (E_RNA) where: Base-Base interactions energy: -507.602 where: short stacking energy: -209.468 Base-Backbone interact. energy: -0.864 local terms energy: -278.858013 where: bonds (distance) C4'-P energy: -62.258 bonds (distance) P-C4' energy: -49.034 flat angles C4'-P-C4' energy: -65.439 flat angles P-C4'-P energy: -47.542 tors. eta vs tors. theta energy: -54.585 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -737.258559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.258559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.055378 (E_RNA) where: Base-Base interactions energy: -510.835 where: short stacking energy: -202.337 Base-Backbone interact. energy: -0.208 local terms energy: -227.012494 where: bonds (distance) C4'-P energy: -47.279 bonds (distance) P-C4' energy: -44.125 flat angles C4'-P-C4' energy: -42.275 flat angles P-C4'-P energy: -38.276 tors. eta vs tors. theta energy: -55.058 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -1078.733776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.733776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.260800 (E_RNA) where: Base-Base interactions energy: -735.649 where: short stacking energy: -310.820 Base-Backbone interact. energy: -0.509 local terms energy: -343.102975 where: bonds (distance) C4'-P energy: -61.087 bonds (distance) P-C4' energy: -71.442 flat angles C4'-P-C4' energy: -71.381 flat angles P-C4'-P energy: -38.535 tors. eta vs tors. theta energy: -100.658 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -1030.795494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.795494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.327835 (E_RNA) where: Base-Base interactions energy: -687.563 where: short stacking energy: -280.258 Base-Backbone interact. energy: -2.835 local terms energy: -341.929057 where: bonds (distance) C4'-P energy: -73.278 bonds (distance) P-C4' energy: -65.342 flat angles C4'-P-C4' energy: -69.009 flat angles P-C4'-P energy: -47.052 tors. eta vs tors. theta energy: -87.248 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -1009.900811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.900811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.247234 (E_RNA) where: Base-Base interactions energy: -707.268 where: short stacking energy: -282.480 Base-Backbone interact. energy: -1.400 local terms energy: -302.579114 where: bonds (distance) C4'-P energy: -48.923 bonds (distance) P-C4' energy: -65.781 flat angles C4'-P-C4' energy: -60.311 flat angles P-C4'-P energy: -44.012 tors. eta vs tors. theta energy: -83.553 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -1008.765500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.765500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.627706 (E_RNA) where: Base-Base interactions energy: -682.502 where: short stacking energy: -282.312 Base-Backbone interact. energy: -1.327 local terms energy: -327.798877 where: bonds (distance) C4'-P energy: -69.133 bonds (distance) P-C4' energy: -69.501 flat angles C4'-P-C4' energy: -60.752 flat angles P-C4'-P energy: -42.072 tors. eta vs tors. theta energy: -86.341 Dist. restrs. and SS energy: 2.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -979.694351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.694351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.512311 (E_RNA) where: Base-Base interactions energy: -674.130 where: short stacking energy: -283.323 Base-Backbone interact. energy: -1.674 local terms energy: -304.709011 where: bonds (distance) C4'-P energy: -54.506 bonds (distance) P-C4' energy: -60.255 flat angles C4'-P-C4' energy: -64.901 flat angles P-C4'-P energy: -37.955 tors. eta vs tors. theta energy: -87.092 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -962.385674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.385674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.652926 (E_RNA) where: Base-Base interactions energy: -653.954 where: short stacking energy: -278.401 Base-Backbone interact. energy: -0.828 local terms energy: -308.870557 where: bonds (distance) C4'-P energy: -67.252 bonds (distance) P-C4' energy: -53.189 flat angles C4'-P-C4' energy: -64.178 flat angles P-C4'-P energy: -36.357 tors. eta vs tors. theta energy: -87.894 Dist. restrs. and SS energy: 1.267 (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: 4 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -845.206290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.206290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.891077 (E_RNA) where: Base-Base interactions energy: -581.543 where: short stacking energy: -247.360 Base-Backbone interact. energy: -2.811 local terms energy: -261.536420 where: bonds (distance) C4'-P energy: -53.630 bonds (distance) P-C4' energy: -63.679 flat angles C4'-P-C4' energy: -62.773 flat angles P-C4'-P energy: -19.760 tors. eta vs tors. theta energy: -61.694 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -853.466044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.466044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.208438 (E_RNA) where: Base-Base interactions energy: -599.333 where: short stacking energy: -246.222 Base-Backbone interact. energy: 1.266 local terms energy: -257.142001 where: bonds (distance) C4'-P energy: -44.260 bonds (distance) P-C4' energy: -47.463 flat angles C4'-P-C4' energy: -66.076 flat angles P-C4'-P energy: -36.263 tors. eta vs tors. theta energy: -63.081 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -772.124039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.124039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.943298 (E_RNA) where: Base-Base interactions energy: -509.363 where: short stacking energy: -195.913 Base-Backbone interact. energy: -0.849 local terms energy: -263.731438 where: bonds (distance) C4'-P energy: -46.684 bonds (distance) P-C4' energy: -66.747 flat angles C4'-P-C4' energy: -62.825 flat angles P-C4'-P energy: -36.317 tors. eta vs tors. theta energy: -51.160 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -730.136315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.136315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.471322 (E_RNA) where: Base-Base interactions energy: -507.253 where: short stacking energy: -200.725 Base-Backbone interact. energy: -1.561 local terms energy: -222.657225 where: bonds (distance) C4'-P energy: -28.346 bonds (distance) P-C4' energy: -46.326 flat angles C4'-P-C4' energy: -61.497 flat angles P-C4'-P energy: -27.510 tors. eta vs tors. theta energy: -58.978 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -1045.914110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.914110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.366380 (E_RNA) where: Base-Base interactions energy: -703.548 where: short stacking energy: -286.567 Base-Backbone interact. energy: -3.054 local terms energy: -340.763728 where: bonds (distance) C4'-P energy: -65.487 bonds (distance) P-C4' energy: -64.975 flat angles C4'-P-C4' energy: -71.418 flat angles P-C4'-P energy: -50.517 tors. eta vs tors. theta energy: -88.366 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -1072.103381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.103381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.743542 (E_RNA) where: Base-Base interactions energy: -735.797 where: short stacking energy: -297.217 Base-Backbone interact. energy: -1.362 local terms energy: -335.584729 where: bonds (distance) C4'-P energy: -60.200 bonds (distance) P-C4' energy: -74.478 flat angles C4'-P-C4' energy: -62.392 flat angles P-C4'-P energy: -48.468 tors. eta vs tors. theta energy: -90.048 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -989.587704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.587704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.311080 (E_RNA) where: Base-Base interactions energy: -689.749 where: short stacking energy: -260.887 Base-Backbone interact. energy: 0.119 local terms energy: -301.681755 where: bonds (distance) C4'-P energy: -53.683 bonds (distance) P-C4' energy: -56.134 flat angles C4'-P-C4' energy: -67.317 flat angles P-C4'-P energy: -45.036 tors. eta vs tors. theta energy: -79.512 Dist. restrs. and SS energy: 1.723 (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: 9 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -987.000298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.000298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.969413 (E_RNA) where: Base-Base interactions energy: -685.223 where: short stacking energy: -283.775 Base-Backbone interact. energy: -1.456 local terms energy: -301.289943 where: bonds (distance) C4'-P energy: -51.017 bonds (distance) P-C4' energy: -56.160 flat angles C4'-P-C4' energy: -66.646 flat angles P-C4'-P energy: -42.962 tors. eta vs tors. theta energy: -84.506 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -934.730522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.730522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.910993 (E_RNA) where: Base-Base interactions energy: -651.901 where: short stacking energy: -260.278 Base-Backbone interact. energy: -0.460 local terms energy: -283.550206 where: bonds (distance) C4'-P energy: -60.202 bonds (distance) P-C4' energy: -50.023 flat angles C4'-P-C4' energy: -68.157 flat angles P-C4'-P energy: -29.305 tors. eta vs tors. theta energy: -75.864 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -948.765767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.765767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.969607 (E_RNA) where: Base-Base interactions energy: -657.007 where: short stacking energy: -251.300 Base-Backbone interact. energy: -0.394 local terms energy: -292.568267 where: bonds (distance) C4'-P energy: -55.080 bonds (distance) P-C4' energy: -61.078 flat angles C4'-P-C4' energy: -54.549 flat angles P-C4'-P energy: -47.281 tors. eta vs tors. theta energy: -74.579 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -863.128696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.128696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.065279 (E_RNA) where: Base-Base interactions energy: -585.939 where: short stacking energy: -236.472 Base-Backbone interact. energy: -0.566 local terms energy: -277.559681 where: bonds (distance) C4'-P energy: -52.282 bonds (distance) P-C4' energy: -59.299 flat angles C4'-P-C4' energy: -59.322 flat angles P-C4'-P energy: -35.205 tors. eta vs tors. theta energy: -71.452 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -803.498344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.498344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.606374 (E_RNA) where: Base-Base interactions energy: -560.578 where: short stacking energy: -216.684 Base-Backbone interact. energy: 0.451 local terms energy: -244.479496 where: bonds (distance) C4'-P energy: -41.877 bonds (distance) P-C4' energy: -57.749 flat angles C4'-P-C4' energy: -45.159 flat angles P-C4'-P energy: -35.490 tors. eta vs tors. theta energy: -64.204 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -799.311939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.311939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.038733 (E_RNA) where: Base-Base interactions energy: -539.619 where: short stacking energy: -219.225 Base-Backbone interact. energy: 1.273 local terms energy: -261.692489 where: bonds (distance) C4'-P energy: -57.164 bonds (distance) P-C4' energy: -59.368 flat angles C4'-P-C4' energy: -45.621 flat angles P-C4'-P energy: -31.996 tors. eta vs tors. theta energy: -67.543 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -725.437503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.437503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.256346 (E_RNA) where: Base-Base interactions energy: -497.784 where: short stacking energy: -191.589 Base-Backbone interact. energy: 3.774 local terms energy: -232.245732 where: bonds (distance) C4'-P energy: -55.478 bonds (distance) P-C4' energy: -48.915 flat angles C4'-P-C4' energy: -52.049 flat angles P-C4'-P energy: -29.805 tors. eta vs tors. theta energy: -46.000 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -1057.211511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.211511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.734059 (E_RNA) where: Base-Base interactions energy: -729.381 where: short stacking energy: -309.814 Base-Backbone interact. energy: -2.126 local terms energy: -326.226578 where: bonds (distance) C4'-P energy: -57.578 bonds (distance) P-C4' energy: -64.070 flat angles C4'-P-C4' energy: -73.287 flat angles P-C4'-P energy: -48.515 tors. eta vs tors. theta energy: -82.776 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -1051.961712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.961712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.209181 (E_RNA) where: Base-Base interactions energy: -714.982 where: short stacking energy: -304.899 Base-Backbone interact. energy: -1.657 local terms energy: -336.570357 where: bonds (distance) C4'-P energy: -64.904 bonds (distance) P-C4' energy: -64.684 flat angles C4'-P-C4' energy: -67.608 flat angles P-C4'-P energy: -45.513 tors. eta vs tors. theta energy: -93.862 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -992.176727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.176727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.863462 (E_RNA) where: Base-Base interactions energy: -680.427 where: short stacking energy: -279.998 Base-Backbone interact. energy: -1.045 local terms energy: -311.391695 where: bonds (distance) C4'-P energy: -56.121 bonds (distance) P-C4' energy: -62.690 flat angles C4'-P-C4' energy: -61.863 flat angles P-C4'-P energy: -50.349 tors. eta vs tors. theta energy: -80.369 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -986.763884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.763884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.477314 (E_RNA) where: Base-Base interactions energy: -684.039 where: short stacking energy: -271.535 Base-Backbone interact. energy: 2.086 local terms energy: -307.523896 where: bonds (distance) C4'-P energy: -57.511 bonds (distance) P-C4' energy: -58.275 flat angles C4'-P-C4' energy: -66.087 flat angles P-C4'-P energy: -52.297 tors. eta vs tors. theta energy: -73.355 Dist. restrs. and SS energy: 2.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -953.217627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.217627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.067302 (E_RNA) where: Base-Base interactions energy: -656.976 where: short stacking energy: -262.149 Base-Backbone interact. energy: 1.037 local terms energy: -298.128560 where: bonds (distance) C4'-P energy: -60.435 bonds (distance) P-C4' energy: -51.466 flat angles C4'-P-C4' energy: -64.315 flat angles P-C4'-P energy: -41.280 tors. eta vs tors. theta energy: -80.632 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -930.652868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.652868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.762441 (E_RNA) where: Base-Base interactions energy: -644.434 where: short stacking energy: -270.932 Base-Backbone interact. energy: -0.322 local terms energy: -287.006351 where: bonds (distance) C4'-P energy: -47.640 bonds (distance) P-C4' energy: -60.239 flat angles C4'-P-C4' energy: -54.503 flat angles P-C4'-P energy: -39.695 tors. eta vs tors. theta energy: -84.929 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -887.935817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.935817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.743897 (E_RNA) where: Base-Base interactions energy: -615.079 where: short stacking energy: -256.882 Base-Backbone interact. energy: -1.526 local terms energy: -272.138290 where: bonds (distance) C4'-P energy: -64.505 bonds (distance) P-C4' energy: -49.310 flat angles C4'-P-C4' energy: -52.617 flat angles P-C4'-P energy: -32.367 tors. eta vs tors. theta energy: -73.339 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -823.305516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.305516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.443816 (E_RNA) where: Base-Base interactions energy: -554.936 where: short stacking energy: -225.190 Base-Backbone interact. energy: 0.249 local terms energy: -270.756555 where: bonds (distance) C4'-P energy: -47.563 bonds (distance) P-C4' energy: -59.726 flat angles C4'-P-C4' energy: -65.022 flat angles P-C4'-P energy: -38.633 tors. eta vs tors. theta energy: -59.813 Dist. restrs. and SS energy: 2.138 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -780.536098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.536098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.618386 (E_RNA) where: Base-Base interactions energy: -536.399 where: short stacking energy: -220.507 Base-Backbone interact. energy: 2.359 local terms energy: -247.577879 where: bonds (distance) C4'-P energy: -51.890 bonds (distance) P-C4' energy: -52.011 flat angles C4'-P-C4' energy: -50.351 flat angles P-C4'-P energy: -35.089 tors. eta vs tors. theta energy: -58.237 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -738.158753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.158753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.940809 (E_RNA) where: Base-Base interactions energy: -514.329 where: short stacking energy: -191.998 Base-Backbone interact. energy: 0.976 local terms energy: -226.587557 where: bonds (distance) C4'-P energy: -50.096 bonds (distance) P-C4' energy: -44.622 flat angles C4'-P-C4' energy: -52.181 flat angles P-C4'-P energy: -30.536 tors. eta vs tors. theta energy: -49.152 Dist. restrs. and SS energy: 1.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -1093.170362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.170362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.856452 (E_RNA) where: Base-Base interactions energy: -764.986 where: short stacking energy: -336.722 Base-Backbone interact. energy: -1.554 local terms energy: -327.316065 where: bonds (distance) C4'-P energy: -64.287 bonds (distance) P-C4' energy: -59.497 flat angles C4'-P-C4' energy: -64.154 flat angles P-C4'-P energy: -48.851 tors. eta vs tors. theta energy: -90.527 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -1032.729138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.729138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.086043 (E_RNA) where: Base-Base interactions energy: -712.526 where: short stacking energy: -275.474 Base-Backbone interact. energy: -0.543 local terms energy: -321.016882 where: bonds (distance) C4'-P energy: -56.596 bonds (distance) P-C4' energy: -70.326 flat angles C4'-P-C4' energy: -63.759 flat angles P-C4'-P energy: -45.184 tors. eta vs tors. theta energy: -85.152 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -1024.575207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.575207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.368423 (E_RNA) where: Base-Base interactions energy: -698.334 where: short stacking energy: -300.650 Base-Backbone interact. energy: -1.498 local terms energy: -326.536442 where: bonds (distance) C4'-P energy: -60.709 bonds (distance) P-C4' energy: -54.690 flat angles C4'-P-C4' energy: -62.830 flat angles P-C4'-P energy: -52.770 tors. eta vs tors. theta energy: -95.538 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -968.238430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.238430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.667441 (E_RNA) where: Base-Base interactions energy: -673.427 where: short stacking energy: -278.245 Base-Backbone interact. energy: -0.523 local terms energy: -295.717412 where: bonds (distance) C4'-P energy: -47.634 bonds (distance) P-C4' energy: -58.341 flat angles C4'-P-C4' energy: -63.770 flat angles P-C4'-P energy: -45.427 tors. eta vs tors. theta energy: -80.546 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -973.984992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.984992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.812821 (E_RNA) where: Base-Base interactions energy: -664.390 where: short stacking energy: -266.356 Base-Backbone interact. energy: -1.042 local terms energy: -309.381089 where: bonds (distance) C4'-P energy: -58.916 bonds (distance) P-C4' energy: -61.528 flat angles C4'-P-C4' energy: -64.722 flat angles P-C4'-P energy: -35.497 tors. eta vs tors. theta energy: -88.717 Dist. restrs. and SS energy: 0.828 (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: 1 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -919.021398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.021398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.104020 (E_RNA) where: Base-Base interactions energy: -633.399 where: short stacking energy: -248.744 Base-Backbone interact. energy: -1.082 local terms energy: -285.623074 where: bonds (distance) C4'-P energy: -56.819 bonds (distance) P-C4' energy: -57.642 flat angles C4'-P-C4' energy: -59.581 flat angles P-C4'-P energy: -31.022 tors. eta vs tors. theta energy: -80.560 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -878.728839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.728839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.002485 (E_RNA) where: Base-Base interactions energy: -587.968 where: short stacking energy: -250.550 Base-Backbone interact. energy: 1.711 local terms energy: -292.745438 where: bonds (distance) C4'-P energy: -48.405 bonds (distance) P-C4' energy: -61.688 flat angles C4'-P-C4' energy: -71.264 flat angles P-C4'-P energy: -38.110 tors. eta vs tors. theta energy: -73.280 Dist. restrs. and SS energy: 0.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -824.234738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.234738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.964620 (E_RNA) where: Base-Base interactions energy: -548.994 where: short stacking energy: -221.726 Base-Backbone interact. energy: -1.945 local terms energy: -274.025744 where: bonds (distance) C4'-P energy: -55.118 bonds (distance) P-C4' energy: -50.684 flat angles C4'-P-C4' energy: -59.142 flat angles P-C4'-P energy: -43.170 tors. eta vs tors. theta energy: -65.911 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -786.196800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.196800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.252593 (E_RNA) where: Base-Base interactions energy: -526.634 where: short stacking energy: -223.073 Base-Backbone interact. energy: -0.921 local terms energy: -259.697623 where: bonds (distance) C4'-P energy: -53.980 bonds (distance) P-C4' energy: -43.807 flat angles C4'-P-C4' energy: -68.673 flat angles P-C4'-P energy: -31.791 tors. eta vs tors. theta energy: -61.447 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -751.548416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.548416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.037707 (E_RNA) where: Base-Base interactions energy: -519.805 where: short stacking energy: -196.144 Base-Backbone interact. energy: -1.934 local terms energy: -230.298361 where: bonds (distance) C4'-P energy: -54.016 bonds (distance) P-C4' energy: -49.815 flat angles C4'-P-C4' energy: -44.274 flat angles P-C4'-P energy: -35.396 tors. eta vs tors. theta energy: -46.797 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -1100.665407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.665407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.723555 (E_RNA) where: Base-Base interactions energy: -760.506 where: short stacking energy: -326.528 Base-Backbone interact. energy: 0.347 local terms energy: -342.564458 where: bonds (distance) C4'-P energy: -66.313 bonds (distance) P-C4' energy: -66.997 flat angles C4'-P-C4' energy: -66.951 flat angles P-C4'-P energy: -49.059 tors. eta vs tors. theta energy: -93.245 Dist. restrs. and SS energy: 2.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -1052.124816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.124816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.763321 (E_RNA) where: Base-Base interactions energy: -705.627 where: short stacking energy: -299.508 Base-Backbone interact. energy: -0.738 local terms energy: -346.398109 where: bonds (distance) C4'-P energy: -61.815 bonds (distance) P-C4' energy: -68.772 flat angles C4'-P-C4' energy: -76.762 flat angles P-C4'-P energy: -48.752 tors. eta vs tors. theta energy: -90.297 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -1016.354660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.354660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.942714 (E_RNA) where: Base-Base interactions energy: -691.326 where: short stacking energy: -294.228 Base-Backbone interact. energy: -0.847 local terms energy: -324.769821 where: bonds (distance) C4'-P energy: -62.320 bonds (distance) P-C4' energy: -54.225 flat angles C4'-P-C4' energy: -68.938 flat angles P-C4'-P energy: -48.079 tors. eta vs tors. theta energy: -91.208 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -985.915135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.915135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.784978 (E_RNA) where: Base-Base interactions energy: -672.885 where: short stacking energy: -282.305 Base-Backbone interact. energy: -1.331 local terms energy: -313.568322 where: bonds (distance) C4'-P energy: -64.599 bonds (distance) P-C4' energy: -50.971 flat angles C4'-P-C4' energy: -69.503 flat angles P-C4'-P energy: -42.234 tors. eta vs tors. theta energy: -86.260 Dist. restrs. and SS energy: 1.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -958.268285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.268285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.599135 (E_RNA) where: Base-Base interactions energy: -652.700 where: short stacking energy: -264.391 Base-Backbone interact. energy: -0.693 local terms energy: -305.206213 where: bonds (distance) C4'-P energy: -61.021 bonds (distance) P-C4' energy: -60.606 flat angles C4'-P-C4' energy: -59.776 flat angles P-C4'-P energy: -37.496 tors. eta vs tors. theta energy: -86.307 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -939.321622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.321622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.754100 (E_RNA) where: Base-Base interactions energy: -633.528 where: short stacking energy: -268.047 Base-Backbone interact. energy: -1.224 local terms energy: -305.002471 where: bonds (distance) C4'-P energy: -53.111 bonds (distance) P-C4' energy: -68.529 flat angles C4'-P-C4' energy: -59.492 flat angles P-C4'-P energy: -31.558 tors. eta vs tors. theta energy: -92.313 Dist. restrs. and SS energy: 0.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -901.138851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.138851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.243295 (E_RNA) where: Base-Base interactions energy: -620.919 where: short stacking energy: -260.085 Base-Backbone interact. energy: 0.440 local terms energy: -281.763935 where: bonds (distance) C4'-P energy: -42.369 bonds (distance) P-C4' energy: -60.707 flat angles C4'-P-C4' energy: -67.366 flat angles P-C4'-P energy: -41.243 tors. eta vs tors. theta energy: -70.079 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -833.697945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.697945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.048988 (E_RNA) where: Base-Base interactions energy: -573.796 where: short stacking energy: -231.895 Base-Backbone interact. energy: -0.332 local terms energy: -260.920603 where: bonds (distance) C4'-P energy: -46.069 bonds (distance) P-C4' energy: -61.937 flat angles C4'-P-C4' energy: -60.105 flat angles P-C4'-P energy: -25.785 tors. eta vs tors. theta energy: -67.025 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -774.443934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.443934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.340701 (E_RNA) where: Base-Base interactions energy: -524.412 where: short stacking energy: -208.335 Base-Backbone interact. energy: -1.242 local terms energy: -249.686602 where: bonds (distance) C4'-P energy: -52.764 bonds (distance) P-C4' energy: -50.006 flat angles C4'-P-C4' energy: -50.306 flat angles P-C4'-P energy: -41.469 tors. eta vs tors. theta energy: -55.141 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -719.837330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.837330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.466285 (E_RNA) where: Base-Base interactions energy: -502.036 where: short stacking energy: -205.917 Base-Backbone interact. energy: 1.269 local terms energy: -220.699141 where: bonds (distance) C4'-P energy: -39.555 bonds (distance) P-C4' energy: -48.307 flat angles C4'-P-C4' energy: -50.887 flat angles P-C4'-P energy: -30.280 tors. eta vs tors. theta energy: -51.670 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -1075.701765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.701765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.423776 (E_RNA) where: Base-Base interactions energy: -720.324 where: short stacking energy: -305.004 Base-Backbone interact. energy: -4.631 local terms energy: -352.468096 where: bonds (distance) C4'-P energy: -62.067 bonds (distance) P-C4' energy: -68.645 flat angles C4'-P-C4' energy: -75.123 flat angles P-C4'-P energy: -49.066 tors. eta vs tors. theta energy: -97.568 Dist. restrs. and SS energy: 1.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -1032.700201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.700201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.090496 (E_RNA) where: Base-Base interactions energy: -720.352 where: short stacking energy: -307.159 Base-Backbone interact. energy: -2.766 local terms energy: -309.972517 where: bonds (distance) C4'-P energy: -59.276 bonds (distance) P-C4' energy: -52.168 flat angles C4'-P-C4' energy: -65.227 flat angles P-C4'-P energy: -44.789 tors. eta vs tors. theta energy: -88.513 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -1012.445397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.445397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.422956 (E_RNA) where: Base-Base interactions energy: -698.088 where: short stacking energy: -279.615 Base-Backbone interact. energy: 0.180 local terms energy: -315.514483 where: bonds (distance) C4'-P energy: -47.920 bonds (distance) P-C4' energy: -61.180 flat angles C4'-P-C4' energy: -67.055 flat angles P-C4'-P energy: -43.755 tors. eta vs tors. theta energy: -95.604 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -992.060834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.060834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.566418 (E_RNA) where: Base-Base interactions energy: -694.783 where: short stacking energy: -283.237 Base-Backbone interact. energy: -0.765 local terms energy: -297.018631 where: bonds (distance) C4'-P energy: -51.027 bonds (distance) P-C4' energy: -61.965 flat angles C4'-P-C4' energy: -60.044 flat angles P-C4'-P energy: -30.866 tors. eta vs tors. theta energy: -93.117 Dist. restrs. and SS energy: 0.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -967.119053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.119053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.931868 (E_RNA) where: Base-Base interactions energy: -652.348 where: short stacking energy: -279.179 Base-Backbone interact. energy: -1.382 local terms energy: -314.201971 where: bonds (distance) C4'-P energy: -63.171 bonds (distance) P-C4' energy: -57.828 flat angles C4'-P-C4' energy: -71.608 flat angles P-C4'-P energy: -34.726 tors. eta vs tors. theta energy: -86.869 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -938.747897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.747897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.420412 (E_RNA) where: Base-Base interactions energy: -630.040 where: short stacking energy: -259.622 Base-Backbone interact. energy: -0.574 local terms energy: -309.806412 where: bonds (distance) C4'-P energy: -67.350 bonds (distance) P-C4' energy: -49.772 flat angles C4'-P-C4' energy: -63.681 flat angles P-C4'-P energy: -39.560 tors. eta vs tors. theta energy: -89.444 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -894.693517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.693517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.026491 (E_RNA) where: Base-Base interactions energy: -614.311 where: short stacking energy: -256.682 Base-Backbone interact. energy: 0.502 local terms energy: -281.218310 where: bonds (distance) C4'-P energy: -38.216 bonds (distance) P-C4' energy: -62.517 flat angles C4'-P-C4' energy: -52.359 flat angles P-C4'-P energy: -48.375 tors. eta vs tors. theta energy: -79.751 Dist. restrs. and SS energy: 0.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -810.023236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.023236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.442332 (E_RNA) where: Base-Base interactions energy: -556.977 where: short stacking energy: -242.280 Base-Backbone interact. energy: 2.655 local terms energy: -256.121085 where: bonds (distance) C4'-P energy: -47.750 bonds (distance) P-C4' energy: -53.266 flat angles C4'-P-C4' energy: -58.451 flat angles P-C4'-P energy: -27.679 tors. eta vs tors. theta energy: -68.976 Dist. restrs. and SS energy: 0.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -786.016495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.016495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.103242 (E_RNA) where: Base-Base interactions energy: -556.058 where: short stacking energy: -226.032 Base-Backbone interact. energy: -0.901 local terms energy: -230.144294 where: bonds (distance) C4'-P energy: -26.092 bonds (distance) P-C4' energy: -49.230 flat angles C4'-P-C4' energy: -54.889 flat angles P-C4'-P energy: -43.285 tors. eta vs tors. theta energy: -56.648 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -739.350395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.350395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.872493 (E_RNA) where: Base-Base interactions energy: -514.016 where: short stacking energy: -222.093 Base-Backbone interact. energy: -1.281 local terms energy: -225.576162 where: bonds (distance) C4'-P energy: -51.765 bonds (distance) P-C4' energy: -49.733 flat angles C4'-P-C4' energy: -54.831 flat angles P-C4'-P energy: -13.515 tors. eta vs tors. theta energy: -55.733 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -1103.717201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.717201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.728952 (E_RNA) where: Base-Base interactions energy: -758.424 where: short stacking energy: -320.825 Base-Backbone interact. energy: -0.912 local terms energy: -345.392625 where: bonds (distance) C4'-P energy: -63.144 bonds (distance) P-C4' energy: -65.905 flat angles C4'-P-C4' energy: -68.693 flat angles P-C4'-P energy: -43.680 tors. eta vs tors. theta energy: -103.970 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -1038.353639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.353639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.670617 (E_RNA) where: Base-Base interactions energy: -714.473 where: short stacking energy: -312.947 Base-Backbone interact. energy: -2.502 local terms energy: -323.695384 where: bonds (distance) C4'-P energy: -65.144 bonds (distance) P-C4' energy: -54.481 flat angles C4'-P-C4' energy: -63.221 flat angles P-C4'-P energy: -46.549 tors. eta vs tors. theta energy: -94.301 Dist. restrs. and SS energy: 2.317 (S_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: -1025.107706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.107706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.181660 (E_RNA) where: Base-Base interactions energy: -686.297 where: short stacking energy: -298.798 Base-Backbone interact. energy: -0.111 local terms energy: -339.772762 where: bonds (distance) C4'-P energy: -65.953 bonds (distance) P-C4' energy: -68.028 flat angles C4'-P-C4' energy: -73.308 flat angles P-C4'-P energy: -40.317 tors. eta vs tors. theta energy: -92.167 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -966.199168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.199168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.395527 (E_RNA) where: Base-Base interactions energy: -628.589 where: short stacking energy: -273.845 Base-Backbone interact. energy: -1.565 local terms energy: -337.241081 where: bonds (distance) C4'-P energy: -64.868 bonds (distance) P-C4' energy: -55.786 flat angles C4'-P-C4' energy: -72.291 flat angles P-C4'-P energy: -55.265 tors. eta vs tors. theta energy: -89.030 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -968.022309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.022309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.772167 (E_RNA) where: Base-Base interactions energy: -673.221 where: short stacking energy: -277.564 Base-Backbone interact. energy: -1.648 local terms energy: -293.902870 where: bonds (distance) C4'-P energy: -45.296 bonds (distance) P-C4' energy: -59.346 flat angles C4'-P-C4' energy: -61.250 flat angles P-C4'-P energy: -51.022 tors. eta vs tors. theta energy: -76.989 Dist. restrs. and SS energy: 0.750 (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: 4 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -928.164702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.164702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.325396 (E_RNA) where: Base-Base interactions energy: -639.075 where: short stacking energy: -257.005 Base-Backbone interact. energy: 2.252 local terms energy: -292.502318 where: bonds (distance) C4'-P energy: -51.326 bonds (distance) P-C4' energy: -53.751 flat angles C4'-P-C4' energy: -60.498 flat angles P-C4'-P energy: -46.466 tors. eta vs tors. theta energy: -80.462 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -879.213528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.213528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.580240 (E_RNA) where: Base-Base interactions energy: -607.405 where: short stacking energy: -240.478 Base-Backbone interact. energy: -0.547 local terms energy: -272.628881 where: bonds (distance) C4'-P energy: -55.501 bonds (distance) P-C4' energy: -55.139 flat angles C4'-P-C4' energy: -62.255 flat angles P-C4'-P energy: -40.736 tors. eta vs tors. theta energy: -58.998 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -810.149302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.149302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.832662 (E_RNA) where: Base-Base interactions energy: -540.939 where: short stacking energy: -212.781 Base-Backbone interact. energy: 0.367 local terms energy: -270.260154 where: bonds (distance) C4'-P energy: -51.752 bonds (distance) P-C4' energy: -65.475 flat angles C4'-P-C4' energy: -56.472 flat angles P-C4'-P energy: -36.303 tors. eta vs tors. theta energy: -60.257 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -833.761800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.761800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.467823 (E_RNA) where: Base-Base interactions energy: -573.909 where: short stacking energy: -235.472 Base-Backbone interact. energy: -1.013 local terms energy: -259.545777 where: bonds (distance) C4'-P energy: -38.862 bonds (distance) P-C4' energy: -45.886 flat angles C4'-P-C4' energy: -63.618 flat angles P-C4'-P energy: -42.415 tors. eta vs tors. theta energy: -68.765 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -771.164441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.164441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.478265 (E_RNA) where: Base-Base interactions energy: -530.629 where: short stacking energy: -198.683 Base-Backbone interact. energy: 0.452 local terms energy: -242.301571 where: bonds (distance) C4'-P energy: -48.172 bonds (distance) P-C4' energy: -51.865 flat angles C4'-P-C4' energy: -59.273 flat angles P-C4'-P energy: -26.770 tors. eta vs tors. theta energy: -56.222 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -1115.269807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.269807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.865785 (E_RNA) where: Base-Base interactions energy: -779.254 where: short stacking energy: -319.928 Base-Backbone interact. energy: -0.827 local terms energy: -335.784687 where: bonds (distance) C4'-P energy: -52.688 bonds (distance) P-C4' energy: -63.400 flat angles C4'-P-C4' energy: -73.592 flat angles P-C4'-P energy: -50.786 tors. eta vs tors. theta energy: -95.319 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -1056.117483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.117483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.424244 (E_RNA) where: Base-Base interactions energy: -720.292 where: short stacking energy: -300.264 Base-Backbone interact. energy: -2.254 local terms energy: -334.878938 where: bonds (distance) C4'-P energy: -59.640 bonds (distance) P-C4' energy: -58.467 flat angles C4'-P-C4' energy: -74.718 flat angles P-C4'-P energy: -52.796 tors. eta vs tors. theta energy: -89.258 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -1016.625630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.625630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.043762 (E_RNA) where: Base-Base interactions energy: -687.149 where: short stacking energy: -301.153 Base-Backbone interact. energy: -2.448 local terms energy: -327.446235 where: bonds (distance) C4'-P energy: -54.625 bonds (distance) P-C4' energy: -59.994 flat angles C4'-P-C4' energy: -65.269 flat angles P-C4'-P energy: -50.965 tors. eta vs tors. theta energy: -96.594 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -976.982714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.982714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.420689 (E_RNA) where: Base-Base interactions energy: -668.226 where: short stacking energy: -292.100 Base-Backbone interact. energy: -1.262 local terms energy: -308.932282 where: bonds (distance) C4'-P energy: -60.130 bonds (distance) P-C4' energy: -49.696 flat angles C4'-P-C4' energy: -63.494 flat angles P-C4'-P energy: -48.341 tors. eta vs tors. theta energy: -87.270 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -985.559223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.559223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.618692 (E_RNA) where: Base-Base interactions energy: -677.150 where: short stacking energy: -290.635 Base-Backbone interact. energy: -1.613 local terms energy: -307.856131 where: bonds (distance) C4'-P energy: -57.531 bonds (distance) P-C4' energy: -53.183 flat angles C4'-P-C4' energy: -68.443 flat angles P-C4'-P energy: -38.496 tors. eta vs tors. theta energy: -90.203 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -932.813227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.813227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.388255 (E_RNA) where: Base-Base interactions energy: -636.538 where: short stacking energy: -263.319 Base-Backbone interact. energy: 0.270 local terms energy: -297.120109 where: bonds (distance) C4'-P energy: -59.863 bonds (distance) P-C4' energy: -59.956 flat angles C4'-P-C4' energy: -54.848 flat angles P-C4'-P energy: -43.747 tors. eta vs tors. theta energy: -78.706 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -881.747760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.747760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.734661 (E_RNA) where: Base-Base interactions energy: -606.189 where: short stacking energy: -246.220 Base-Backbone interact. energy: -0.216 local terms energy: -276.330130 where: bonds (distance) C4'-P energy: -42.010 bonds (distance) P-C4' energy: -56.719 flat angles C4'-P-C4' energy: -63.039 flat angles P-C4'-P energy: -43.559 tors. eta vs tors. theta energy: -71.004 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -789.327887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.327887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.347458 (E_RNA) where: Base-Base interactions energy: -530.902 where: short stacking energy: -202.522 Base-Backbone interact. energy: -1.060 local terms energy: -258.384770 where: bonds (distance) C4'-P energy: -45.824 bonds (distance) P-C4' energy: -56.265 flat angles C4'-P-C4' energy: -61.358 flat angles P-C4'-P energy: -38.146 tors. eta vs tors. theta energy: -56.792 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -801.731070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.731070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.291092 (E_RNA) where: Base-Base interactions energy: -544.364 where: short stacking energy: -213.369 Base-Backbone interact. energy: -0.812 local terms energy: -257.114997 where: bonds (distance) C4'-P energy: -49.072 bonds (distance) P-C4' energy: -58.438 flat angles C4'-P-C4' energy: -58.971 flat angles P-C4'-P energy: -36.611 tors. eta vs tors. theta energy: -54.022 Dist. restrs. and SS energy: 0.560 (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: 3 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -734.447700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.447700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.738921 (E_RNA) where: Base-Base interactions energy: -484.474 where: short stacking energy: -199.289 Base-Backbone interact. energy: -1.572 local terms energy: -250.693821 where: bonds (distance) C4'-P energy: -61.314 bonds (distance) P-C4' energy: -49.087 flat angles C4'-P-C4' energy: -57.898 flat angles P-C4'-P energy: -34.039 tors. eta vs tors. theta energy: -48.356 Dist. restrs. and SS energy: 2.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -1091.325181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.325181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.625606 (E_RNA) where: Base-Base interactions energy: -751.272 where: short stacking energy: -292.778 Base-Backbone interact. energy: -0.917 local terms energy: -341.436979 where: bonds (distance) C4'-P energy: -65.438 bonds (distance) P-C4' energy: -65.330 flat angles C4'-P-C4' energy: -79.536 flat angles P-C4'-P energy: -38.143 tors. eta vs tors. theta energy: -92.989 Dist. restrs. and SS energy: 2.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -1064.853431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.853431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.752638 (E_RNA) where: Base-Base interactions energy: -710.471 where: short stacking energy: -294.460 Base-Backbone interact. energy: -1.531 local terms energy: -353.750357 where: bonds (distance) C4'-P energy: -65.018 bonds (distance) P-C4' energy: -73.962 flat angles C4'-P-C4' energy: -72.996 flat angles P-C4'-P energy: -49.353 tors. eta vs tors. theta energy: -92.421 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -1032.976192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.976192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.023525 (E_RNA) where: Base-Base interactions energy: -711.092 where: short stacking energy: -281.139 Base-Backbone interact. energy: -1.866 local terms energy: -321.065823 where: bonds (distance) C4'-P energy: -60.996 bonds (distance) P-C4' energy: -55.491 flat angles C4'-P-C4' energy: -71.768 flat angles P-C4'-P energy: -44.444 tors. eta vs tors. theta energy: -88.367 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -1022.593242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.593242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.673043 (E_RNA) where: Base-Base interactions energy: -693.304 where: short stacking energy: -297.142 Base-Backbone interact. energy: -1.940 local terms energy: -328.429286 where: bonds (distance) C4'-P energy: -62.296 bonds (distance) P-C4' energy: -61.840 flat angles C4'-P-C4' energy: -67.501 flat angles P-C4'-P energy: -43.938 tors. eta vs tors. theta energy: -92.854 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -951.169374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.169374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.585574 (E_RNA) where: Base-Base interactions energy: -650.807 where: short stacking energy: -255.387 Base-Backbone interact. energy: 0.102 local terms energy: -300.880627 where: bonds (distance) C4'-P energy: -62.614 bonds (distance) P-C4' energy: -61.094 flat angles C4'-P-C4' energy: -60.041 flat angles P-C4'-P energy: -35.585 tors. eta vs tors. theta energy: -81.547 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -917.831707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.831707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.556759 (E_RNA) where: Base-Base interactions energy: -641.310 where: short stacking energy: -266.515 Base-Backbone interact. energy: -0.855 local terms energy: -276.392070 where: bonds (distance) C4'-P energy: -41.204 bonds (distance) P-C4' energy: -59.451 flat angles C4'-P-C4' energy: -65.339 flat angles P-C4'-P energy: -39.229 tors. eta vs tors. theta energy: -71.168 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -904.555823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.555823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.730809 (E_RNA) where: Base-Base interactions energy: -610.902 where: short stacking energy: -258.532 Base-Backbone interact. energy: 1.449 local terms energy: -296.277678 where: bonds (distance) C4'-P energy: -56.853 bonds (distance) P-C4' energy: -52.672 flat angles C4'-P-C4' energy: -68.263 flat angles P-C4'-P energy: -44.683 tors. eta vs tors. theta energy: -73.806 Dist. restrs. and SS energy: 1.175 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -817.265114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.265114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.321087 (E_RNA) where: Base-Base interactions energy: -545.459 where: short stacking energy: -220.572 Base-Backbone interact. energy: -2.019 local terms energy: -270.843673 where: bonds (distance) C4'-P energy: -45.742 bonds (distance) P-C4' energy: -62.147 flat angles C4'-P-C4' energy: -60.600 flat angles P-C4'-P energy: -28.811 tors. eta vs tors. theta energy: -73.544 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -816.596372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.596372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.454228 (E_RNA) where: Base-Base interactions energy: -554.226 where: short stacking energy: -214.172 Base-Backbone interact. energy: -0.419 local terms energy: -262.808695 where: bonds (distance) C4'-P energy: -55.371 bonds (distance) P-C4' energy: -45.976 flat angles C4'-P-C4' energy: -63.138 flat angles P-C4'-P energy: -35.347 tors. eta vs tors. theta energy: -62.977 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -700.143381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.143381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.888225 (E_RNA) where: Base-Base interactions energy: -462.358 where: short stacking energy: -184.022 Base-Backbone interact. energy: -2.815 local terms energy: -236.715238 where: bonds (distance) C4'-P energy: -49.737 bonds (distance) P-C4' energy: -55.474 flat angles C4'-P-C4' energy: -59.140 flat angles P-C4'-P energy: -35.097 tors. eta vs tors. theta energy: -37.268 Dist. restrs. and SS energy: 1.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -1082.743535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.743535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.653289 (E_RNA) where: Base-Base interactions energy: -745.125 where: short stacking energy: -310.413 Base-Backbone interact. energy: -1.168 local terms energy: -337.360911 where: bonds (distance) C4'-P energy: -58.088 bonds (distance) P-C4' energy: -69.113 flat angles C4'-P-C4' energy: -69.718 flat angles P-C4'-P energy: -46.784 tors. eta vs tors. theta energy: -93.657 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -1053.127363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.127363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.225393 (E_RNA) where: Base-Base interactions energy: -729.538 where: short stacking energy: -306.591 Base-Backbone interact. energy: -0.404 local terms energy: -324.283380 where: bonds (distance) C4'-P energy: -60.910 bonds (distance) P-C4' energy: -63.729 flat angles C4'-P-C4' energy: -70.647 flat angles P-C4'-P energy: -39.000 tors. eta vs tors. theta energy: -89.998 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -1051.963296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.963296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.647961 (E_RNA) where: Base-Base interactions energy: -727.762 where: short stacking energy: -289.047 Base-Backbone interact. energy: 0.852 local terms energy: -325.737160 where: bonds (distance) C4'-P energy: -54.698 bonds (distance) P-C4' energy: -69.083 flat angles C4'-P-C4' energy: -65.969 flat angles P-C4'-P energy: -46.085 tors. eta vs tors. theta energy: -89.901 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -981.031533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.031533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.865050 (E_RNA) where: Base-Base interactions energy: -666.994 where: short stacking energy: -280.182 Base-Backbone interact. energy: -1.494 local terms energy: -313.376772 where: bonds (distance) C4'-P energy: -56.668 bonds (distance) P-C4' energy: -61.155 flat angles C4'-P-C4' energy: -60.330 flat angles P-C4'-P energy: -54.460 tors. eta vs tors. theta energy: -80.763 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -966.214580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.214580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.276837 (E_RNA) where: Base-Base interactions energy: -670.159 where: short stacking energy: -254.003 Base-Backbone interact. energy: 1.745 local terms energy: -298.862991 where: bonds (distance) C4'-P energy: -66.097 bonds (distance) P-C4' energy: -58.114 flat angles C4'-P-C4' energy: -57.612 flat angles P-C4'-P energy: -42.350 tors. eta vs tors. theta energy: -74.690 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -927.594384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.594384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.009291 (E_RNA) where: Base-Base interactions energy: -630.571 where: short stacking energy: -243.362 Base-Backbone interact. energy: -0.374 local terms energy: -298.064433 where: bonds (distance) C4'-P energy: -48.549 bonds (distance) P-C4' energy: -58.059 flat angles C4'-P-C4' energy: -73.533 flat angles P-C4'-P energy: -47.760 tors. eta vs tors. theta energy: -70.164 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -895.103518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.103518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.130803 (E_RNA) where: Base-Base interactions energy: -625.222 where: short stacking energy: -247.627 Base-Backbone interact. energy: 4.128 local terms energy: -275.036986 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -63.225 flat angles C4'-P-C4' energy: -68.661 flat angles P-C4'-P energy: -34.713 tors. eta vs tors. theta energy: -68.553 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -814.285813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.285813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.375443 (E_RNA) where: Base-Base interactions energy: -550.982 where: short stacking energy: -226.389 Base-Backbone interact. energy: 1.154 local terms energy: -265.546684 where: bonds (distance) C4'-P energy: -61.927 bonds (distance) P-C4' energy: -52.946 flat angles C4'-P-C4' energy: -58.052 flat angles P-C4'-P energy: -31.164 tors. eta vs tors. theta energy: -61.459 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -768.993254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.993254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.594338 (E_RNA) where: Base-Base interactions energy: -536.339 where: short stacking energy: -218.193 Base-Backbone interact. energy: -0.859 local terms energy: -232.395354 where: bonds (distance) C4'-P energy: -39.672 bonds (distance) P-C4' energy: -51.132 flat angles C4'-P-C4' energy: -47.546 flat angles P-C4'-P energy: -37.915 tors. eta vs tors. theta energy: -56.130 Dist. restrs. and SS energy: 0.601 (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: 2 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -788.305303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.305303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.878856 (E_RNA) where: Base-Base interactions energy: -542.444 where: short stacking energy: -219.845 Base-Backbone interact. energy: -0.663 local terms energy: -247.772385 where: bonds (distance) C4'-P energy: -36.025 bonds (distance) P-C4' energy: -61.571 flat angles C4'-P-C4' energy: -61.185 flat angles P-C4'-P energy: -38.347 tors. eta vs tors. theta energy: -50.644 Dist. restrs. and SS energy: 2.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -1105.989926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.989926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.346317 (E_RNA) where: Base-Base interactions energy: -765.633 where: short stacking energy: -317.094 Base-Backbone interact. energy: -2.248 local terms energy: -339.464834 where: bonds (distance) C4'-P energy: -65.060 bonds (distance) P-C4' energy: -65.828 flat angles C4'-P-C4' energy: -75.081 flat angles P-C4'-P energy: -38.012 tors. eta vs tors. theta energy: -95.483 Dist. restrs. and SS energy: 1.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -1052.219538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.219538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.890845 (E_RNA) where: Base-Base interactions energy: -723.275 where: short stacking energy: -307.700 Base-Backbone interact. energy: -0.352 local terms energy: -329.263559 where: bonds (distance) C4'-P energy: -58.733 bonds (distance) P-C4' energy: -53.585 flat angles C4'-P-C4' energy: -72.740 flat angles P-C4'-P energy: -48.128 tors. eta vs tors. theta energy: -96.078 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -1010.113021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.113021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.769522 (E_RNA) where: Base-Base interactions energy: -678.410 where: short stacking energy: -278.901 Base-Backbone interact. energy: 1.514 local terms energy: -333.874096 where: bonds (distance) C4'-P energy: -62.195 bonds (distance) P-C4' energy: -74.585 flat angles C4'-P-C4' energy: -66.788 flat angles P-C4'-P energy: -50.036 tors. eta vs tors. theta energy: -80.270 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -979.498445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.498445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.462588 (E_RNA) where: Base-Base interactions energy: -658.076 where: short stacking energy: -275.302 Base-Backbone interact. energy: -1.257 local terms energy: -322.129461 where: bonds (distance) C4'-P energy: -64.390 bonds (distance) P-C4' energy: -56.188 flat angles C4'-P-C4' energy: -68.290 flat angles P-C4'-P energy: -45.487 tors. eta vs tors. theta energy: -87.774 Dist. restrs. and SS energy: 1.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -952.700714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.700714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.410168 (E_RNA) where: Base-Base interactions energy: -635.633 where: short stacking energy: -278.291 Base-Backbone interact. energy: -1.458 local terms energy: -316.319598 where: bonds (distance) C4'-P energy: -53.421 bonds (distance) P-C4' energy: -62.907 flat angles C4'-P-C4' energy: -66.317 flat angles P-C4'-P energy: -45.499 tors. eta vs tors. theta energy: -88.176 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -928.551843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.551843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.665538 (E_RNA) where: Base-Base interactions energy: -631.626 where: short stacking energy: -268.418 Base-Backbone interact. energy: -3.230 local terms energy: -294.809448 where: bonds (distance) C4'-P energy: -46.226 bonds (distance) P-C4' energy: -52.086 flat angles C4'-P-C4' energy: -70.522 flat angles P-C4'-P energy: -45.341 tors. eta vs tors. theta energy: -80.634 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -876.157444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.157444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.909102 (E_RNA) where: Base-Base interactions energy: -594.418 where: short stacking energy: -239.692 Base-Backbone interact. energy: 1.473 local terms energy: -283.964030 where: bonds (distance) C4'-P energy: -63.709 bonds (distance) P-C4' energy: -60.510 flat angles C4'-P-C4' energy: -56.247 flat angles P-C4'-P energy: -37.235 tors. eta vs tors. theta energy: -66.263 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -845.227039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.227039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.190931 (E_RNA) where: Base-Base interactions energy: -579.262 where: short stacking energy: -228.827 Base-Backbone interact. energy: -1.881 local terms energy: -265.047356 where: bonds (distance) C4'-P energy: -46.718 bonds (distance) P-C4' energy: -52.698 flat angles C4'-P-C4' energy: -52.362 flat angles P-C4'-P energy: -44.019 tors. eta vs tors. theta energy: -69.249 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -754.367208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.367208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.115398 (E_RNA) where: Base-Base interactions energy: -515.412 where: short stacking energy: -212.169 Base-Backbone interact. energy: 0.965 local terms energy: -240.667963 where: bonds (distance) C4'-P energy: -61.130 bonds (distance) P-C4' energy: -46.862 flat angles C4'-P-C4' energy: -48.433 flat angles P-C4'-P energy: -40.806 tors. eta vs tors. theta energy: -43.436 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -783.159434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.159434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.329043 (E_RNA) where: Base-Base interactions energy: -538.665 where: short stacking energy: -215.067 Base-Backbone interact. energy: 1.875 local terms energy: -247.539532 where: bonds (distance) C4'-P energy: -50.384 bonds (distance) P-C4' energy: -53.648 flat angles C4'-P-C4' energy: -51.929 flat angles P-C4'-P energy: -33.538 tors. eta vs tors. theta energy: -58.040 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -1107.533129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.533129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.772903 (E_RNA) where: Base-Base interactions energy: -772.757 where: short stacking energy: -303.984 Base-Backbone interact. energy: 0.592 local terms energy: -336.607808 where: bonds (distance) C4'-P energy: -62.197 bonds (distance) P-C4' energy: -65.206 flat angles C4'-P-C4' energy: -73.989 flat angles P-C4'-P energy: -49.805 tors. eta vs tors. theta energy: -85.410 Dist. restrs. and SS energy: 1.240 (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: 6 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -1040.645398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.645398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.653328 (E_RNA) where: Base-Base interactions energy: -712.286 where: short stacking energy: -293.957 Base-Backbone interact. energy: -0.918 local terms energy: -329.449435 where: bonds (distance) C4'-P energy: -53.903 bonds (distance) P-C4' energy: -70.313 flat angles C4'-P-C4' energy: -64.616 flat angles P-C4'-P energy: -48.704 tors. eta vs tors. theta energy: -91.912 Dist. restrs. and SS energy: 2.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -1031.996656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.996656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.125528 (E_RNA) where: Base-Base interactions energy: -703.338 where: short stacking energy: -295.266 Base-Backbone interact. energy: -2.442 local terms energy: -327.345232 where: bonds (distance) C4'-P energy: -65.161 bonds (distance) P-C4' energy: -57.086 flat angles C4'-P-C4' energy: -66.574 flat angles P-C4'-P energy: -44.349 tors. eta vs tors. theta energy: -94.175 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -992.660125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.660125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.975422 (E_RNA) where: Base-Base interactions energy: -672.854 where: short stacking energy: -274.237 Base-Backbone interact. energy: -0.649 local terms energy: -320.471963 where: bonds (distance) C4'-P energy: -57.748 bonds (distance) P-C4' energy: -69.644 flat angles C4'-P-C4' energy: -59.642 flat angles P-C4'-P energy: -48.290 tors. eta vs tors. theta energy: -85.147 Dist. restrs. and SS energy: 1.315 (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: 7 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -939.009506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.009506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.487925 (E_RNA) where: Base-Base interactions energy: -647.398 where: short stacking energy: -286.728 Base-Backbone interact. energy: -0.751 local terms energy: -291.338783 where: bonds (distance) C4'-P energy: -52.349 bonds (distance) P-C4' energy: -49.889 flat angles C4'-P-C4' energy: -62.326 flat angles P-C4'-P energy: -36.515 tors. eta vs tors. theta energy: -90.260 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -905.177752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.177752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.608391 (E_RNA) where: Base-Base interactions energy: -616.139 where: short stacking energy: -250.274 Base-Backbone interact. energy: -1.641 local terms energy: -287.828463 where: bonds (distance) C4'-P energy: -45.956 bonds (distance) P-C4' energy: -55.559 flat angles C4'-P-C4' energy: -74.832 flat angles P-C4'-P energy: -42.379 tors. eta vs tors. theta energy: -69.104 Dist. restrs. and SS energy: 0.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -844.960201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.960201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.455596 (E_RNA) where: Base-Base interactions energy: -588.051 where: short stacking energy: -238.905 Base-Backbone interact. energy: -1.266 local terms energy: -257.138334 where: bonds (distance) C4'-P energy: -47.348 bonds (distance) P-C4' energy: -55.745 flat angles C4'-P-C4' energy: -58.607 flat angles P-C4'-P energy: -30.705 tors. eta vs tors. theta energy: -64.733 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -835.511031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.511031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.632962 (E_RNA) where: Base-Base interactions energy: -576.749 where: short stacking energy: -224.445 Base-Backbone interact. energy: 0.880 local terms energy: -260.763827 where: bonds (distance) C4'-P energy: -49.603 bonds (distance) P-C4' energy: -38.097 flat angles C4'-P-C4' energy: -64.480 flat angles P-C4'-P energy: -46.051 tors. eta vs tors. theta energy: -62.533 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -784.896571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.896571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.555135 (E_RNA) where: Base-Base interactions energy: -538.103 where: short stacking energy: -226.326 Base-Backbone interact. energy: -1.579 local terms energy: -245.873704 where: bonds (distance) C4'-P energy: -54.957 bonds (distance) P-C4' energy: -54.922 flat angles C4'-P-C4' energy: -44.600 flat angles P-C4'-P energy: -42.336 tors. eta vs tors. theta energy: -49.060 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -691.144803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.144803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.950780 (E_RNA) where: Base-Base interactions energy: -473.760 where: short stacking energy: -192.336 Base-Backbone interact. energy: 2.077 local terms energy: -222.267818 where: bonds (distance) C4'-P energy: -38.531 bonds (distance) P-C4' energy: -51.783 flat angles C4'-P-C4' energy: -52.458 flat angles P-C4'-P energy: -33.353 tors. eta vs tors. theta energy: -46.144 Dist. restrs. and SS energy: 2.806 (S_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: -1107.456087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.456087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.666786 (E_RNA) where: Base-Base interactions energy: -767.392 where: short stacking energy: -310.026 Base-Backbone interact. energy: -1.681 local terms energy: -339.594230 where: bonds (distance) C4'-P energy: -61.551 bonds (distance) P-C4' energy: -65.535 flat angles C4'-P-C4' energy: -73.417 flat angles P-C4'-P energy: -49.971 tors. eta vs tors. theta energy: -89.119 Dist. restrs. and SS energy: 1.211 (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: 4 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -1060.449050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.449050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.807047 (E_RNA) where: Base-Base interactions energy: -732.932 where: short stacking energy: -313.774 Base-Backbone interact. energy: 2.257 local terms energy: -331.132381 where: bonds (distance) C4'-P energy: -65.742 bonds (distance) P-C4' energy: -59.826 flat angles C4'-P-C4' energy: -65.359 flat angles P-C4'-P energy: -46.152 tors. eta vs tors. theta energy: -94.053 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -999.920501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.920501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.394550 (E_RNA) where: Base-Base interactions energy: -697.849 where: short stacking energy: -285.854 Base-Backbone interact. energy: -0.804 local terms energy: -302.741500 where: bonds (distance) C4'-P energy: -50.714 bonds (distance) P-C4' energy: -60.068 flat angles C4'-P-C4' energy: -67.024 flat angles P-C4'-P energy: -41.284 tors. eta vs tors. theta energy: -83.652 Dist. restrs. and SS energy: 1.474 (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: 9 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -969.525118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.525118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.367599 (E_RNA) where: Base-Base interactions energy: -653.182 where: short stacking energy: -282.883 Base-Backbone interact. energy: -0.244 local terms energy: -316.940971 where: bonds (distance) C4'-P energy: -61.861 bonds (distance) P-C4' energy: -62.186 flat angles C4'-P-C4' energy: -70.460 flat angles P-C4'-P energy: -43.203 tors. eta vs tors. theta energy: -79.232 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -951.589377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.589377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.771862 (E_RNA) where: Base-Base interactions energy: -656.728 where: short stacking energy: -271.425 Base-Backbone interact. energy: -0.138 local terms energy: -295.904959 where: bonds (distance) C4'-P energy: -53.987 bonds (distance) P-C4' energy: -56.210 flat angles C4'-P-C4' energy: -60.061 flat angles P-C4'-P energy: -44.871 tors. eta vs tors. theta energy: -80.775 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -907.514070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.514070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.952491 (E_RNA) where: Base-Base interactions energy: -641.390 where: short stacking energy: -252.289 Base-Backbone interact. energy: 0.669 local terms energy: -267.231336 where: bonds (distance) C4'-P energy: -50.385 bonds (distance) P-C4' energy: -49.140 flat angles C4'-P-C4' energy: -63.468 flat angles P-C4'-P energy: -35.330 tors. eta vs tors. theta energy: -68.908 Dist. restrs. and SS energy: 0.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -858.839343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.839343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.658495 (E_RNA) where: Base-Base interactions energy: -609.212 where: short stacking energy: -227.336 Base-Backbone interact. energy: 6.304 local terms energy: -256.750775 where: bonds (distance) C4'-P energy: -51.678 bonds (distance) P-C4' energy: -52.993 flat angles C4'-P-C4' energy: -49.083 flat angles P-C4'-P energy: -41.423 tors. eta vs tors. theta energy: -61.574 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -803.439695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.439695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.400627 (E_RNA) where: Base-Base interactions energy: -564.458 where: short stacking energy: -227.449 Base-Backbone interact. energy: 5.888 local terms energy: -245.830380 where: bonds (distance) C4'-P energy: -43.113 bonds (distance) P-C4' energy: -56.166 flat angles C4'-P-C4' energy: -53.058 flat angles P-C4'-P energy: -32.023 tors. eta vs tors. theta energy: -61.470 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -774.297361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.297361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.280721 (E_RNA) where: Base-Base interactions energy: -529.599 where: short stacking energy: -222.699 Base-Backbone interact. energy: -1.616 local terms energy: -248.065686 where: bonds (distance) C4'-P energy: -51.118 bonds (distance) P-C4' energy: -44.992 flat angles C4'-P-C4' energy: -50.850 flat angles P-C4'-P energy: -36.557 tors. eta vs tors. theta energy: -64.548 Dist. restrs. and SS energy: 4.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -724.599544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.599544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.973987 (E_RNA) where: Base-Base interactions energy: -468.040 where: short stacking energy: -192.065 Base-Backbone interact. energy: -0.696 local terms energy: -257.237800 where: bonds (distance) C4'-P energy: -62.685 bonds (distance) P-C4' energy: -47.166 flat angles C4'-P-C4' energy: -48.095 flat angles P-C4'-P energy: -41.029 tors. eta vs tors. theta energy: -58.263 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -1098.343468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.343468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.114625 (E_RNA) where: Base-Base interactions energy: -754.080 where: short stacking energy: -311.334 Base-Backbone interact. energy: -2.782 local terms energy: -342.252930 where: bonds (distance) C4'-P energy: -61.102 bonds (distance) P-C4' energy: -56.478 flat angles C4'-P-C4' energy: -74.766 flat angles P-C4'-P energy: -52.627 tors. eta vs tors. theta energy: -97.279 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -1050.024660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.024660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.697344 (E_RNA) where: Base-Base interactions energy: -701.490 where: short stacking energy: -304.937 Base-Backbone interact. energy: 0.459 local terms energy: -349.666549 where: bonds (distance) C4'-P energy: -65.269 bonds (distance) P-C4' energy: -61.347 flat angles C4'-P-C4' energy: -74.465 flat angles P-C4'-P energy: -53.985 tors. eta vs tors. theta energy: -94.600 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -986.288906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.288906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.374493 (E_RNA) where: Base-Base interactions energy: -665.561 where: short stacking energy: -266.858 Base-Backbone interact. energy: -1.456 local terms energy: -320.357887 where: bonds (distance) C4'-P energy: -62.189 bonds (distance) P-C4' energy: -67.787 flat angles C4'-P-C4' energy: -65.941 flat angles P-C4'-P energy: -44.677 tors. eta vs tors. theta energy: -79.765 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -1003.835605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.835605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.445570 (E_RNA) where: Base-Base interactions energy: -674.861 where: short stacking energy: -298.112 Base-Backbone interact. energy: -0.476 local terms energy: -330.108564 where: bonds (distance) C4'-P energy: -62.703 bonds (distance) P-C4' energy: -64.422 flat angles C4'-P-C4' energy: -72.158 flat angles P-C4'-P energy: -42.996 tors. eta vs tors. theta energy: -87.829 Dist. restrs. and SS energy: 1.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -942.706130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.706130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.786769 (E_RNA) where: Base-Base interactions energy: -639.534 where: short stacking energy: -271.750 Base-Backbone interact. energy: -0.782 local terms energy: -303.471296 where: bonds (distance) C4'-P energy: -56.651 bonds (distance) P-C4' energy: -59.046 flat angles C4'-P-C4' energy: -65.000 flat angles P-C4'-P energy: -37.886 tors. eta vs tors. theta energy: -84.889 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -909.859926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.859926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.889682 (E_RNA) where: Base-Base interactions energy: -624.792 where: short stacking energy: -255.394 Base-Backbone interact. energy: 1.364 local terms energy: -288.462012 where: bonds (distance) C4'-P energy: -57.317 bonds (distance) P-C4' energy: -46.131 flat angles C4'-P-C4' energy: -63.416 flat angles P-C4'-P energy: -42.288 tors. eta vs tors. theta energy: -79.311 Dist. restrs. and SS energy: 2.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -849.006987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.006987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.958039 (E_RNA) where: Base-Base interactions energy: -573.441 where: short stacking energy: -236.770 Base-Backbone interact. energy: -0.977 local terms energy: -275.539456 where: bonds (distance) C4'-P energy: -56.855 bonds (distance) P-C4' energy: -54.069 flat angles C4'-P-C4' energy: -60.108 flat angles P-C4'-P energy: -37.941 tors. eta vs tors. theta energy: -66.567 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -807.199262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.199262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.855171 (E_RNA) where: Base-Base interactions energy: -550.096 where: short stacking energy: -218.944 Base-Backbone interact. energy: 2.247 local terms energy: -261.006357 where: bonds (distance) C4'-P energy: -48.677 bonds (distance) P-C4' energy: -61.267 flat angles C4'-P-C4' energy: -65.835 flat angles P-C4'-P energy: -32.335 tors. eta vs tors. theta energy: -52.893 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -788.579167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.579167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.311835 (E_RNA) where: Base-Base interactions energy: -548.028 where: short stacking energy: -215.088 Base-Backbone interact. energy: -2.036 local terms energy: -239.247939 where: bonds (distance) C4'-P energy: -39.457 bonds (distance) P-C4' energy: -58.438 flat angles C4'-P-C4' energy: -53.576 flat angles P-C4'-P energy: -36.168 tors. eta vs tors. theta energy: -51.609 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -739.987427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.987427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.404185 (E_RNA) where: Base-Base interactions energy: -509.185 where: short stacking energy: -214.557 Base-Backbone interact. energy: -1.095 local terms energy: -231.123768 where: bonds (distance) C4'-P energy: -38.593 bonds (distance) P-C4' energy: -48.271 flat angles C4'-P-C4' energy: -49.689 flat angles P-C4'-P energy: -36.539 tors. eta vs tors. theta energy: -58.032 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -1126.878695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.878695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.440814 (E_RNA) where: Base-Base interactions energy: -783.359 where: short stacking energy: -338.550 Base-Backbone interact. energy: -0.882 local terms energy: -344.200009 where: bonds (distance) C4'-P energy: -61.357 bonds (distance) P-C4' energy: -59.845 flat angles C4'-P-C4' energy: -78.838 flat angles P-C4'-P energy: -41.945 tors. eta vs tors. theta energy: -102.216 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -1061.559820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.559820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.342210 (E_RNA) where: Base-Base interactions energy: -719.880 where: short stacking energy: -308.110 Base-Backbone interact. energy: 0.135 local terms energy: -343.597241 where: bonds (distance) C4'-P energy: -64.019 bonds (distance) P-C4' energy: -70.199 flat angles C4'-P-C4' energy: -74.270 flat angles P-C4'-P energy: -37.758 tors. eta vs tors. theta energy: -97.351 Dist. restrs. and SS energy: 1.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -1015.421366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.421366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.795908 (E_RNA) where: Base-Base interactions energy: -699.068 where: short stacking energy: -287.520 Base-Backbone interact. energy: 5.520 local terms energy: -322.247202 where: bonds (distance) C4'-P energy: -64.897 bonds (distance) P-C4' energy: -60.650 flat angles C4'-P-C4' energy: -71.620 flat angles P-C4'-P energy: -40.065 tors. eta vs tors. theta energy: -85.015 Dist. restrs. and SS energy: 0.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -995.488634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.488634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.593470 (E_RNA) where: Base-Base interactions energy: -668.083 where: short stacking energy: -289.032 Base-Backbone interact. energy: -1.327 local terms energy: -327.183300 where: bonds (distance) C4'-P energy: -60.520 bonds (distance) P-C4' energy: -69.418 flat angles C4'-P-C4' energy: -60.106 flat angles P-C4'-P energy: -44.000 tors. eta vs tors. theta energy: -93.140 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -963.896306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.896306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.796785 (E_RNA) where: Base-Base interactions energy: -666.864 where: short stacking energy: -279.067 Base-Backbone interact. energy: -0.253 local terms energy: -297.680220 where: bonds (distance) C4'-P energy: -48.804 bonds (distance) P-C4' energy: -52.060 flat angles C4'-P-C4' energy: -62.038 flat angles P-C4'-P energy: -48.416 tors. eta vs tors. theta energy: -86.362 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -941.408334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.408334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.705977 (E_RNA) where: Base-Base interactions energy: -638.496 where: short stacking energy: -259.182 Base-Backbone interact. energy: -1.234 local terms energy: -302.976479 where: bonds (distance) C4'-P energy: -48.130 bonds (distance) P-C4' energy: -62.992 flat angles C4'-P-C4' energy: -64.327 flat angles P-C4'-P energy: -45.045 tors. eta vs tors. theta energy: -82.482 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -856.685541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.685541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.434627 (E_RNA) where: Base-Base interactions energy: -595.433 where: short stacking energy: -254.833 Base-Backbone interact. energy: -2.282 local terms energy: -259.719282 where: bonds (distance) C4'-P energy: -49.683 bonds (distance) P-C4' energy: -56.323 flat angles C4'-P-C4' energy: -59.426 flat angles P-C4'-P energy: -31.679 tors. eta vs tors. theta energy: -62.609 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -880.892014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.892014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.523633 (E_RNA) where: Base-Base interactions energy: -598.333 where: short stacking energy: -236.162 Base-Backbone interact. energy: -1.137 local terms energy: -282.053892 where: bonds (distance) C4'-P energy: -60.299 bonds (distance) P-C4' energy: -54.118 flat angles C4'-P-C4' energy: -63.147 flat angles P-C4'-P energy: -32.886 tors. eta vs tors. theta energy: -71.604 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -787.645759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.645759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.546850 (E_RNA) where: Base-Base interactions energy: -509.430 where: short stacking energy: -200.794 Base-Backbone interact. energy: -2.163 local terms energy: -276.954125 where: bonds (distance) C4'-P energy: -61.407 bonds (distance) P-C4' energy: -56.208 flat angles C4'-P-C4' energy: -60.992 flat angles P-C4'-P energy: -33.696 tors. eta vs tors. theta energy: -64.650 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -759.816915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.816915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.208577 (E_RNA) where: Base-Base interactions energy: -516.298 where: short stacking energy: -206.420 Base-Backbone interact. energy: -2.399 local terms energy: -242.511328 where: bonds (distance) C4'-P energy: -48.208 bonds (distance) P-C4' energy: -51.753 flat angles C4'-P-C4' energy: -53.352 flat angles P-C4'-P energy: -35.027 tors. eta vs tors. theta energy: -54.171 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -1107.823586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.823586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.861545 (E_RNA) where: Base-Base interactions energy: -754.669 where: short stacking energy: -325.692 Base-Backbone interact. energy: -1.139 local terms energy: -353.054035 where: bonds (distance) C4'-P energy: -58.333 bonds (distance) P-C4' energy: -61.940 flat angles C4'-P-C4' energy: -81.983 flat angles P-C4'-P energy: -50.412 tors. eta vs tors. theta energy: -100.386 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -1066.317389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.317389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.629105 (E_RNA) where: Base-Base interactions energy: -716.860 where: short stacking energy: -307.142 Base-Backbone interact. energy: -2.890 local terms energy: -347.878739 where: bonds (distance) C4'-P energy: -69.050 bonds (distance) P-C4' energy: -73.263 flat angles C4'-P-C4' energy: -68.213 flat angles P-C4'-P energy: -45.155 tors. eta vs tors. theta energy: -92.199 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -1027.089057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.089057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.125255 (E_RNA) where: Base-Base interactions energy: -693.737 where: short stacking energy: -310.870 Base-Backbone interact. energy: 1.372 local terms energy: -335.760660 where: bonds (distance) C4'-P energy: -66.481 bonds (distance) P-C4' energy: -61.256 flat angles C4'-P-C4' energy: -69.733 flat angles P-C4'-P energy: -44.198 tors. eta vs tors. theta energy: -94.093 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -1000.629026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.629026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.681359 (E_RNA) where: Base-Base interactions energy: -680.940 where: short stacking energy: -274.582 Base-Backbone interact. energy: -2.130 local terms energy: -318.611396 where: bonds (distance) C4'-P energy: -46.224 bonds (distance) P-C4' energy: -65.242 flat angles C4'-P-C4' energy: -74.127 flat angles P-C4'-P energy: -44.284 tors. eta vs tors. theta energy: -88.735 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -959.527951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.527951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.157705 (E_RNA) where: Base-Base interactions energy: -651.094 where: short stacking energy: -274.883 Base-Backbone interact. energy: -1.223 local terms energy: -307.841331 where: bonds (distance) C4'-P energy: -58.705 bonds (distance) P-C4' energy: -54.709 flat angles C4'-P-C4' energy: -70.940 flat angles P-C4'-P energy: -44.879 tors. eta vs tors. theta energy: -78.608 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -918.956087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.956087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.419794 (E_RNA) where: Base-Base interactions energy: -637.033 where: short stacking energy: -258.497 Base-Backbone interact. energy: 0.095 local terms energy: -283.482201 where: bonds (distance) C4'-P energy: -50.762 bonds (distance) P-C4' energy: -57.924 flat angles C4'-P-C4' energy: -59.990 flat angles P-C4'-P energy: -43.440 tors. eta vs tors. theta energy: -71.367 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -921.570724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.570724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.380534 (E_RNA) where: Base-Base interactions energy: -640.599 where: short stacking energy: -254.407 Base-Backbone interact. energy: -0.829 local terms energy: -280.952750 where: bonds (distance) C4'-P energy: -51.740 bonds (distance) P-C4' energy: -54.523 flat angles C4'-P-C4' energy: -70.333 flat angles P-C4'-P energy: -33.961 tors. eta vs tors. theta energy: -70.395 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -856.295321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.295321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.516788 (E_RNA) where: Base-Base interactions energy: -577.451 where: short stacking energy: -245.034 Base-Backbone interact. energy: -0.610 local terms energy: -279.455310 where: bonds (distance) C4'-P energy: -54.517 bonds (distance) P-C4' energy: -47.266 flat angles C4'-P-C4' energy: -61.767 flat angles P-C4'-P energy: -41.843 tors. eta vs tors. theta energy: -74.061 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -756.144807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.144807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.597294 (E_RNA) where: Base-Base interactions energy: -517.286 where: short stacking energy: -198.057 Base-Backbone interact. energy: 0.344 local terms energy: -239.655742 where: bonds (distance) C4'-P energy: -52.088 bonds (distance) P-C4' energy: -58.052 flat angles C4'-P-C4' energy: -57.008 flat angles P-C4'-P energy: -27.388 tors. eta vs tors. theta energy: -45.119 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -762.511217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.511217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.690194 (E_RNA) where: Base-Base interactions energy: -527.999 where: short stacking energy: -216.659 Base-Backbone interact. energy: -0.863 local terms energy: -234.827970 where: bonds (distance) C4'-P energy: -49.152 bonds (distance) P-C4' energy: -67.308 flat angles C4'-P-C4' energy: -39.225 flat angles P-C4'-P energy: -22.110 tors. eta vs tors. theta energy: -57.033 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -1075.638741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.638741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.139655 (E_RNA) where: Base-Base interactions energy: -713.866 where: short stacking energy: -306.734 Base-Backbone interact. energy: -0.043 local terms energy: -363.230830 where: bonds (distance) C4'-P energy: -71.643 bonds (distance) P-C4' energy: -70.524 flat angles C4'-P-C4' energy: -72.590 flat angles P-C4'-P energy: -51.384 tors. eta vs tors. theta energy: -97.090 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -1053.359133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.359133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.255026 (E_RNA) where: Base-Base interactions energy: -717.115 where: short stacking energy: -292.960 Base-Backbone interact. energy: -2.052 local terms energy: -335.088275 where: bonds (distance) C4'-P energy: -65.756 bonds (distance) P-C4' energy: -64.824 flat angles C4'-P-C4' energy: -70.384 flat angles P-C4'-P energy: -48.669 tors. eta vs tors. theta energy: -85.456 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -1013.423014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.423014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.981617 (E_RNA) where: Base-Base interactions energy: -694.635 where: short stacking energy: -276.015 Base-Backbone interact. energy: -2.378 local terms energy: -317.968531 where: bonds (distance) C4'-P energy: -61.116 bonds (distance) P-C4' energy: -63.220 flat angles C4'-P-C4' energy: -55.970 flat angles P-C4'-P energy: -46.320 tors. eta vs tors. theta energy: -91.342 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -1005.148699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.148699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.165596 (E_RNA) where: Base-Base interactions energy: -695.003 where: short stacking energy: -275.468 Base-Backbone interact. energy: -2.328 local terms energy: -308.834409 where: bonds (distance) C4'-P energy: -51.945 bonds (distance) P-C4' energy: -62.958 flat angles C4'-P-C4' energy: -70.546 flat angles P-C4'-P energy: -45.368 tors. eta vs tors. theta energy: -78.019 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -937.237701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.237701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.831571 (E_RNA) where: Base-Base interactions energy: -646.400 where: short stacking energy: -268.885 Base-Backbone interact. energy: 0.555 local terms energy: -292.986432 where: bonds (distance) C4'-P energy: -53.207 bonds (distance) P-C4' energy: -60.484 flat angles C4'-P-C4' energy: -59.649 flat angles P-C4'-P energy: -45.414 tors. eta vs tors. theta energy: -74.233 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -925.396926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.396926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.281500 (E_RNA) where: Base-Base interactions energy: -637.238 where: short stacking energy: -265.300 Base-Backbone interact. energy: -1.401 local terms energy: -288.642810 where: bonds (distance) C4'-P energy: -60.069 bonds (distance) P-C4' energy: -56.824 flat angles C4'-P-C4' energy: -64.777 flat angles P-C4'-P energy: -28.045 tors. eta vs tors. theta energy: -78.928 Dist. restrs. and SS energy: 1.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -881.629466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.629466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.480798 (E_RNA) where: Base-Base interactions energy: -597.691 where: short stacking energy: -252.091 Base-Backbone interact. energy: -0.600 local terms energy: -284.190549 where: bonds (distance) C4'-P energy: -54.762 bonds (distance) P-C4' energy: -57.249 flat angles C4'-P-C4' energy: -68.746 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -80.018 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -878.749769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.749769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.528437 (E_RNA) where: Base-Base interactions energy: -616.113 where: short stacking energy: -247.333 Base-Backbone interact. energy: 2.886 local terms energy: -266.301684 where: bonds (distance) C4'-P energy: -49.953 bonds (distance) P-C4' energy: -46.734 flat angles C4'-P-C4' energy: -50.059 flat angles P-C4'-P energy: -42.416 tors. eta vs tors. theta energy: -77.140 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -790.638839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.638839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.391849 (E_RNA) where: Base-Base interactions energy: -533.180 where: short stacking energy: -224.096 Base-Backbone interact. energy: -1.609 local terms energy: -256.602966 where: bonds (distance) C4'-P energy: -46.971 bonds (distance) P-C4' energy: -63.052 flat angles C4'-P-C4' energy: -51.069 flat angles P-C4'-P energy: -33.312 tors. eta vs tors. theta energy: -62.199 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -735.202257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.202257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.549127 (E_RNA) where: Base-Base interactions energy: -502.101 where: short stacking energy: -199.069 Base-Backbone interact. energy: -0.896 local terms energy: -233.551890 where: bonds (distance) C4'-P energy: -44.534 bonds (distance) P-C4' energy: -55.585 flat angles C4'-P-C4' energy: -45.306 flat angles P-C4'-P energy: -45.216 tors. eta vs tors. theta energy: -42.911 Dist. restrs. and SS energy: 1.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -1073.896889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.896889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.561436 (E_RNA) where: Base-Base interactions energy: -739.374 where: short stacking energy: -300.043 Base-Backbone interact. energy: 0.942 local terms energy: -337.129405 where: bonds (distance) C4'-P energy: -63.045 bonds (distance) P-C4' energy: -64.569 flat angles C4'-P-C4' energy: -70.550 flat angles P-C4'-P energy: -48.342 tors. eta vs tors. theta energy: -90.625 Dist. restrs. and SS energy: 1.665 (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: 5 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -1054.620510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.620510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.017550 (E_RNA) where: Base-Base interactions energy: -732.460 where: short stacking energy: -311.051 Base-Backbone interact. energy: -0.324 local terms energy: -323.233360 where: bonds (distance) C4'-P energy: -57.818 bonds (distance) P-C4' energy: -61.121 flat angles C4'-P-C4' energy: -53.200 flat angles P-C4'-P energy: -54.537 tors. eta vs tors. theta energy: -96.558 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -1042.416030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.416030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.195674 (E_RNA) where: Base-Base interactions energy: -720.405 where: short stacking energy: -295.457 Base-Backbone interact. energy: -2.201 local terms energy: -320.590441 where: bonds (distance) C4'-P energy: -60.392 bonds (distance) P-C4' energy: -66.943 flat angles C4'-P-C4' energy: -62.494 flat angles P-C4'-P energy: -43.871 tors. eta vs tors. theta energy: -86.890 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -988.195941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.195941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.924487 (E_RNA) where: Base-Base interactions energy: -666.798 where: short stacking energy: -273.377 Base-Backbone interact. energy: 1.682 local terms energy: -324.809186 where: bonds (distance) C4'-P energy: -61.000 bonds (distance) P-C4' energy: -58.440 flat angles C4'-P-C4' energy: -72.452 flat angles P-C4'-P energy: -46.859 tors. eta vs tors. theta energy: -86.058 Dist. restrs. and SS energy: 1.729 (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: 1 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -978.553773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.553773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.887827 (E_RNA) where: Base-Base interactions energy: -674.222 where: short stacking energy: -279.302 Base-Backbone interact. energy: 0.509 local terms energy: -306.174607 where: bonds (distance) C4'-P energy: -56.904 bonds (distance) P-C4' energy: -48.392 flat angles C4'-P-C4' energy: -57.991 flat angles P-C4'-P energy: -54.565 tors. eta vs tors. theta energy: -88.323 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -905.952389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.952389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.353324 (E_RNA) where: Base-Base interactions energy: -644.257 where: short stacking energy: -268.534 Base-Backbone interact. energy: 0.611 local terms energy: -264.707361 where: bonds (distance) C4'-P energy: -47.249 bonds (distance) P-C4' energy: -54.534 flat angles C4'-P-C4' energy: -57.376 flat angles P-C4'-P energy: -28.357 tors. eta vs tors. theta energy: -77.192 Dist. restrs. and SS energy: 2.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -882.527876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.527876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.954394 (E_RNA) where: Base-Base interactions energy: -594.628 where: short stacking energy: -244.814 Base-Backbone interact. energy: -0.034 local terms energy: -289.292118 where: bonds (distance) C4'-P energy: -60.455 bonds (distance) P-C4' energy: -56.274 flat angles C4'-P-C4' energy: -62.140 flat angles P-C4'-P energy: -38.258 tors. eta vs tors. theta energy: -72.165 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -806.469116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.469116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.035617 (E_RNA) where: Base-Base interactions energy: -536.871 where: short stacking energy: -227.617 Base-Backbone interact. energy: 2.411 local terms energy: -272.576335 where: bonds (distance) C4'-P energy: -52.222 bonds (distance) P-C4' energy: -58.353 flat angles C4'-P-C4' energy: -65.126 flat angles P-C4'-P energy: -40.196 tors. eta vs tors. theta energy: -56.678 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -794.329520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.329520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.384734 (E_RNA) where: Base-Base interactions energy: -553.305 where: short stacking energy: -229.299 Base-Backbone interact. energy: -0.985 local terms energy: -241.094785 where: bonds (distance) C4'-P energy: -41.894 bonds (distance) P-C4' energy: -42.072 flat angles C4'-P-C4' energy: -55.058 flat angles P-C4'-P energy: -40.517 tors. eta vs tors. theta energy: -61.554 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -709.819317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.819317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.334694 (E_RNA) where: Base-Base interactions energy: -483.556 where: short stacking energy: -178.706 Base-Backbone interact. energy: -0.820 local terms energy: -229.959603 where: bonds (distance) C4'-P energy: -50.680 bonds (distance) P-C4' energy: -44.023 flat angles C4'-P-C4' energy: -60.822 flat angles P-C4'-P energy: -33.413 tors. eta vs tors. theta energy: -41.021 Dist. restrs. and SS energy: 4.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -1087.039077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.039077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.822059 (E_RNA) where: Base-Base interactions energy: -746.132 where: short stacking energy: -306.715 Base-Backbone interact. energy: -2.245 local terms energy: -339.444926 where: bonds (distance) C4'-P energy: -62.148 bonds (distance) P-C4' energy: -56.969 flat angles C4'-P-C4' energy: -80.928 flat angles P-C4'-P energy: -44.552 tors. eta vs tors. theta energy: -94.847 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -1059.570487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.570487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.670343 (E_RNA) where: Base-Base interactions energy: -728.944 where: short stacking energy: -311.379 Base-Backbone interact. energy: -2.573 local terms energy: -329.153456 where: bonds (distance) C4'-P energy: -59.855 bonds (distance) P-C4' energy: -66.413 flat angles C4'-P-C4' energy: -67.123 flat angles P-C4'-P energy: -42.722 tors. eta vs tors. theta energy: -93.040 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -1050.621948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.621948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.935391 (E_RNA) where: Base-Base interactions energy: -721.490 where: short stacking energy: -295.655 Base-Backbone interact. energy: -1.300 local terms energy: -329.145835 where: bonds (distance) C4'-P energy: -57.633 bonds (distance) P-C4' energy: -63.709 flat angles C4'-P-C4' energy: -69.717 flat angles P-C4'-P energy: -45.396 tors. eta vs tors. theta energy: -92.690 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -1033.402023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.402023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.216956 (E_RNA) where: Base-Base interactions energy: -708.555 where: short stacking energy: -286.941 Base-Backbone interact. energy: -1.433 local terms energy: -324.229602 where: bonds (distance) C4'-P energy: -61.735 bonds (distance) P-C4' energy: -62.777 flat angles C4'-P-C4' energy: -70.325 flat angles P-C4'-P energy: -43.138 tors. eta vs tors. theta energy: -86.255 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -973.499076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.499076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.702815 (E_RNA) where: Base-Base interactions energy: -653.811 where: short stacking energy: -260.287 Base-Backbone interact. energy: -1.875 local terms energy: -319.017115 where: bonds (distance) C4'-P energy: -57.178 bonds (distance) P-C4' energy: -51.929 flat angles C4'-P-C4' energy: -68.891 flat angles P-C4'-P energy: -49.312 tors. eta vs tors. theta energy: -91.708 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -860.647463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.647463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.455643 (E_RNA) where: Base-Base interactions energy: -600.556 where: short stacking energy: -235.829 Base-Backbone interact. energy: -1.629 local terms energy: -259.270883 where: bonds (distance) C4'-P energy: -48.512 bonds (distance) P-C4' energy: -39.262 flat angles C4'-P-C4' energy: -62.366 flat angles P-C4'-P energy: -44.132 tors. eta vs tors. theta energy: -64.998 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -862.561837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.561837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.573201 (E_RNA) where: Base-Base interactions energy: -588.959 where: short stacking energy: -234.864 Base-Backbone interact. energy: -1.174 local terms energy: -274.440815 where: bonds (distance) C4'-P energy: -44.014 bonds (distance) P-C4' energy: -63.096 flat angles C4'-P-C4' energy: -58.726 flat angles P-C4'-P energy: -36.860 tors. eta vs tors. theta energy: -71.745 Dist. restrs. and SS energy: 2.011 (S_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: 43 Temperature: 1.250000 Total energy: -832.517712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.517712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.600437 (E_RNA) where: Base-Base interactions energy: -567.793 where: short stacking energy: -246.757 Base-Backbone interact. energy: 4.720 local terms energy: -270.527207 where: bonds (distance) C4'-P energy: -58.502 bonds (distance) P-C4' energy: -53.529 flat angles C4'-P-C4' energy: -60.262 flat angles P-C4'-P energy: -28.166 tors. eta vs tors. theta energy: -70.069 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -784.605428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.605428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.606569 (E_RNA) where: Base-Base interactions energy: -530.217 where: short stacking energy: -226.164 Base-Backbone interact. energy: -1.905 local terms energy: -254.484805 where: bonds (distance) C4'-P energy: -48.195 bonds (distance) P-C4' energy: -52.569 flat angles C4'-P-C4' energy: -54.008 flat angles P-C4'-P energy: -34.180 tors. eta vs tors. theta energy: -65.533 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -726.512454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.512454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.112751 (E_RNA) where: Base-Base interactions energy: -476.075 where: short stacking energy: -183.179 Base-Backbone interact. energy: 2.009 local terms energy: -253.047077 where: bonds (distance) C4'-P energy: -57.713 bonds (distance) P-C4' energy: -54.750 flat angles C4'-P-C4' energy: -51.102 flat angles P-C4'-P energy: -41.434 tors. eta vs tors. theta energy: -48.048 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -1077.375567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.375567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.285204 (E_RNA) where: Base-Base interactions energy: -735.920 where: short stacking energy: -313.703 Base-Backbone interact. energy: -1.743 local terms energy: -340.622511 where: bonds (distance) C4'-P energy: -62.246 bonds (distance) P-C4' energy: -66.417 flat angles C4'-P-C4' energy: -67.609 flat angles P-C4'-P energy: -42.327 tors. eta vs tors. theta energy: -102.024 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -1079.967567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.967567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.451364 (E_RNA) where: Base-Base interactions energy: -736.775 where: short stacking energy: -303.979 Base-Backbone interact. energy: -2.239 local terms energy: -342.437860 where: bonds (distance) C4'-P energy: -69.988 bonds (distance) P-C4' energy: -55.360 flat angles C4'-P-C4' energy: -72.192 flat angles P-C4'-P energy: -49.868 tors. eta vs tors. theta energy: -95.030 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -1049.366189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.366189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.597006 (E_RNA) where: Base-Base interactions energy: -712.861 where: short stacking energy: -286.576 Base-Backbone interact. energy: -3.780 local terms energy: -333.956661 where: bonds (distance) C4'-P energy: -68.797 bonds (distance) P-C4' energy: -58.186 flat angles C4'-P-C4' energy: -67.313 flat angles P-C4'-P energy: -50.801 tors. eta vs tors. theta energy: -88.860 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -1002.313248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.313248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.432268 (E_RNA) where: Base-Base interactions energy: -675.956 where: short stacking energy: -290.445 Base-Backbone interact. energy: 0.799 local terms energy: -328.275313 where: bonds (distance) C4'-P energy: -61.214 bonds (distance) P-C4' energy: -55.789 flat angles C4'-P-C4' energy: -71.694 flat angles P-C4'-P energy: -47.126 tors. eta vs tors. theta energy: -92.453 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -971.341773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.341773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.739393 (E_RNA) where: Base-Base interactions energy: -672.320 where: short stacking energy: -287.032 Base-Backbone interact. energy: -0.400 local terms energy: -300.020099 where: bonds (distance) C4'-P energy: -67.104 bonds (distance) P-C4' energy: -39.926 flat angles C4'-P-C4' energy: -71.154 flat angles P-C4'-P energy: -37.980 tors. eta vs tors. theta energy: -83.857 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -912.351664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.351664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.604118 (E_RNA) where: Base-Base interactions energy: -620.800 where: short stacking energy: -257.049 Base-Backbone interact. energy: -2.275 local terms energy: -290.529353 where: bonds (distance) C4'-P energy: -54.594 bonds (distance) P-C4' energy: -53.849 flat angles C4'-P-C4' energy: -66.973 flat angles P-C4'-P energy: -38.579 tors. eta vs tors. theta energy: -76.535 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -866.053639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.053639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.814256 (E_RNA) where: Base-Base interactions energy: -595.166 where: short stacking energy: -244.651 Base-Backbone interact. energy: -0.484 local terms energy: -271.163387 where: bonds (distance) C4'-P energy: -53.683 bonds (distance) P-C4' energy: -46.913 flat angles C4'-P-C4' energy: -60.300 flat angles P-C4'-P energy: -39.002 tors. eta vs tors. theta energy: -71.265 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -843.488645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.488645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.196806 (E_RNA) where: Base-Base interactions energy: -573.949 where: short stacking energy: -241.095 Base-Backbone interact. energy: -0.978 local terms energy: -269.269198 where: bonds (distance) C4'-P energy: -51.367 bonds (distance) P-C4' energy: -55.336 flat angles C4'-P-C4' energy: -61.227 flat angles P-C4'-P energy: -31.754 tors. eta vs tors. theta energy: -69.584 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -779.249492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.249492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.761945 (E_RNA) where: Base-Base interactions energy: -533.776 where: short stacking energy: -216.129 Base-Backbone interact. energy: -0.780 local terms energy: -246.206129 where: bonds (distance) C4'-P energy: -53.716 bonds (distance) P-C4' energy: -56.346 flat angles C4'-P-C4' energy: -49.436 flat angles P-C4'-P energy: -26.873 tors. eta vs tors. theta energy: -59.835 Dist. restrs. and SS energy: 1.512 (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: 10 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -703.802870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.802870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.642901 (E_RNA) where: Base-Base interactions energy: -459.789 where: short stacking energy: -171.140 Base-Backbone interact. energy: 4.204 local terms energy: -253.058292 where: bonds (distance) C4'-P energy: -56.508 bonds (distance) P-C4' energy: -48.650 flat angles C4'-P-C4' energy: -51.899 flat angles P-C4'-P energy: -41.536 tors. eta vs tors. theta energy: -54.465 Dist. restrs. and SS energy: 4.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -1073.888776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.888776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.555899 (E_RNA) where: Base-Base interactions energy: -728.936 where: short stacking energy: -305.310 Base-Backbone interact. energy: -2.278 local terms energy: -343.342032 where: bonds (distance) C4'-P energy: -63.664 bonds (distance) P-C4' energy: -76.898 flat angles C4'-P-C4' energy: -63.919 flat angles P-C4'-P energy: -45.819 tors. eta vs tors. theta energy: -93.041 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -1082.835739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.835739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.746880 (E_RNA) where: Base-Base interactions energy: -742.648 where: short stacking energy: -303.647 Base-Backbone interact. energy: -2.750 local terms energy: -338.348675 where: bonds (distance) C4'-P energy: -62.809 bonds (distance) P-C4' energy: -66.531 flat angles C4'-P-C4' energy: -70.546 flat angles P-C4'-P energy: -51.667 tors. eta vs tors. theta energy: -86.796 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -1044.663257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.663257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.896311 (E_RNA) where: Base-Base interactions energy: -730.702 where: short stacking energy: -298.901 Base-Backbone interact. energy: 0.868 local terms energy: -316.062617 where: bonds (distance) C4'-P energy: -43.278 bonds (distance) P-C4' energy: -63.199 flat angles C4'-P-C4' energy: -67.515 flat angles P-C4'-P energy: -47.126 tors. eta vs tors. theta energy: -94.944 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -983.432746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.432746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.955167 (E_RNA) where: Base-Base interactions energy: -672.015 where: short stacking energy: -285.256 Base-Backbone interact. energy: -0.678 local terms energy: -311.262246 where: bonds (distance) C4'-P energy: -60.812 bonds (distance) P-C4' energy: -54.367 flat angles C4'-P-C4' energy: -61.005 flat angles P-C4'-P energy: -41.959 tors. eta vs tors. theta energy: -93.120 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -937.221448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.221448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.799422 (E_RNA) where: Base-Base interactions energy: -637.943 where: short stacking energy: -253.629 Base-Backbone interact. energy: -1.518 local terms energy: -298.338805 where: bonds (distance) C4'-P energy: -60.269 bonds (distance) P-C4' energy: -56.278 flat angles C4'-P-C4' energy: -66.023 flat angles P-C4'-P energy: -43.735 tors. eta vs tors. theta energy: -72.035 Dist. restrs. and SS energy: 0.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -898.829359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.829359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.448784 (E_RNA) where: Base-Base interactions energy: -612.974 where: short stacking energy: -256.681 Base-Backbone interact. energy: -0.509 local terms energy: -285.965983 where: bonds (distance) C4'-P energy: -58.188 bonds (distance) P-C4' energy: -54.289 flat angles C4'-P-C4' energy: -55.616 flat angles P-C4'-P energy: -42.705 tors. eta vs tors. theta energy: -75.168 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -887.036026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.036026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.216308 (E_RNA) where: Base-Base interactions energy: -594.300 where: short stacking energy: -248.508 Base-Backbone interact. energy: -0.953 local terms energy: -292.963868 where: bonds (distance) C4'-P energy: -57.046 bonds (distance) P-C4' energy: -58.053 flat angles C4'-P-C4' energy: -61.435 flat angles P-C4'-P energy: -42.133 tors. eta vs tors. theta energy: -74.298 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -811.959033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.959033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.558061 (E_RNA) where: Base-Base interactions energy: -546.010 where: short stacking energy: -231.463 Base-Backbone interact. energy: 2.312 local terms energy: -269.860117 where: bonds (distance) C4'-P energy: -53.521 bonds (distance) P-C4' energy: -53.456 flat angles C4'-P-C4' energy: -64.254 flat angles P-C4'-P energy: -37.539 tors. eta vs tors. theta energy: -61.089 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -818.754716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.754716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.363943 (E_RNA) where: Base-Base interactions energy: -560.033 where: short stacking energy: -204.388 Base-Backbone interact. energy: -1.061 local terms energy: -259.269736 where: bonds (distance) C4'-P energy: -50.279 bonds (distance) P-C4' energy: -58.634 flat angles C4'-P-C4' energy: -57.702 flat angles P-C4'-P energy: -36.975 tors. eta vs tors. theta energy: -55.680 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -733.431973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.431973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.219290 (E_RNA) where: Base-Base interactions energy: -506.314 where: short stacking energy: -191.626 Base-Backbone interact. energy: -0.637 local terms energy: -227.267591 where: bonds (distance) C4'-P energy: -41.036 bonds (distance) P-C4' energy: -42.589 flat angles C4'-P-C4' energy: -42.966 flat angles P-C4'-P energy: -41.580 tors. eta vs tors. theta energy: -59.097 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -1108.607264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.607264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.835400 (E_RNA) where: Base-Base interactions energy: -762.087 where: short stacking energy: -304.858 Base-Backbone interact. energy: -0.658 local terms energy: -347.089938 where: bonds (distance) C4'-P energy: -73.310 bonds (distance) P-C4' energy: -64.320 flat angles C4'-P-C4' energy: -64.035 flat angles P-C4'-P energy: -49.970 tors. eta vs tors. theta energy: -95.455 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -1041.982498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.982498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.318454 (E_RNA) where: Base-Base interactions energy: -708.359 where: short stacking energy: -309.347 Base-Backbone interact. energy: -2.239 local terms energy: -333.720083 where: bonds (distance) C4'-P energy: -64.295 bonds (distance) P-C4' energy: -58.552 flat angles C4'-P-C4' energy: -69.015 flat angles P-C4'-P energy: -41.671 tors. eta vs tors. theta energy: -100.187 Dist. restrs. and SS energy: 2.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -1025.672032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.672032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.526379 (E_RNA) where: Base-Base interactions energy: -705.081 where: short stacking energy: -278.977 Base-Backbone interact. energy: -0.681 local terms energy: -320.764683 where: bonds (distance) C4'-P energy: -60.291 bonds (distance) P-C4' energy: -58.551 flat angles C4'-P-C4' energy: -70.712 flat angles P-C4'-P energy: -44.813 tors. eta vs tors. theta energy: -86.397 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -1036.453773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.453773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.425128 (E_RNA) where: Base-Base interactions energy: -704.984 where: short stacking energy: -306.102 Base-Backbone interact. energy: -1.373 local terms energy: -331.068588 where: bonds (distance) C4'-P energy: -59.451 bonds (distance) P-C4' energy: -61.969 flat angles C4'-P-C4' energy: -66.681 flat angles P-C4'-P energy: -46.597 tors. eta vs tors. theta energy: -96.370 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -969.770253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.770253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.538605 (E_RNA) where: Base-Base interactions energy: -692.770 where: short stacking energy: -290.295 Base-Backbone interact. energy: 4.178 local terms energy: -281.946244 where: bonds (distance) C4'-P energy: -48.987 bonds (distance) P-C4' energy: -56.628 flat angles C4'-P-C4' energy: -60.678 flat angles P-C4'-P energy: -34.846 tors. eta vs tors. theta energy: -80.807 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -878.890457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.890457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.232008 (E_RNA) where: Base-Base interactions energy: -598.613 where: short stacking energy: -231.931 Base-Backbone interact. energy: 3.561 local terms energy: -285.179248 where: bonds (distance) C4'-P energy: -48.211 bonds (distance) P-C4' energy: -53.366 flat angles C4'-P-C4' energy: -63.652 flat angles P-C4'-P energy: -49.785 tors. eta vs tors. theta energy: -70.166 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -843.205387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.205387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.919748 (E_RNA) where: Base-Base interactions energy: -571.373 where: short stacking energy: -226.276 Base-Backbone interact. energy: -1.429 local terms energy: -271.118232 where: bonds (distance) C4'-P energy: -41.986 bonds (distance) P-C4' energy: -54.874 flat angles C4'-P-C4' energy: -63.471 flat angles P-C4'-P energy: -50.276 tors. eta vs tors. theta energy: -60.512 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -764.307437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.307437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.490969 (E_RNA) where: Base-Base interactions energy: -514.515 where: short stacking energy: -200.104 Base-Backbone interact. energy: -0.738 local terms energy: -250.237736 where: bonds (distance) C4'-P energy: -51.138 bonds (distance) P-C4' energy: -50.203 flat angles C4'-P-C4' energy: -56.347 flat angles P-C4'-P energy: -42.478 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -809.926680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.926680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.204387 (E_RNA) where: Base-Base interactions energy: -564.003 where: short stacking energy: -232.852 Base-Backbone interact. energy: 0.113 local terms energy: -248.314603 where: bonds (distance) C4'-P energy: -39.939 bonds (distance) P-C4' energy: -58.080 flat angles C4'-P-C4' energy: -55.076 flat angles P-C4'-P energy: -29.292 tors. eta vs tors. theta energy: -65.928 Dist. restrs. and SS energy: 2.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -772.790589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.790589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.495262 (E_RNA) where: Base-Base interactions energy: -537.991 where: short stacking energy: -235.231 Base-Backbone interact. energy: -0.251 local terms energy: -235.252721 where: bonds (distance) C4'-P energy: -47.693 bonds (distance) P-C4' energy: -46.690 flat angles C4'-P-C4' energy: -47.930 flat angles P-C4'-P energy: -39.413 tors. eta vs tors. theta energy: -53.527 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -1097.559429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.559429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.377750 (E_RNA) where: Base-Base interactions energy: -749.501 where: short stacking energy: -310.710 Base-Backbone interact. energy: -0.737 local terms energy: -349.140114 where: bonds (distance) C4'-P energy: -68.475 bonds (distance) P-C4' energy: -60.538 flat angles C4'-P-C4' energy: -77.657 flat angles P-C4'-P energy: -50.425 tors. eta vs tors. theta energy: -92.045 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -1080.322371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.322371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.148484 (E_RNA) where: Base-Base interactions energy: -753.046 where: short stacking energy: -315.104 Base-Backbone interact. energy: 1.902 local terms energy: -331.004589 where: bonds (distance) C4'-P energy: -63.565 bonds (distance) P-C4' energy: -63.586 flat angles C4'-P-C4' energy: -63.142 flat angles P-C4'-P energy: -45.404 tors. eta vs tors. theta energy: -95.307 Dist. restrs. and SS energy: 1.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -1036.003243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.003243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.878170 (E_RNA) where: Base-Base interactions energy: -728.743 where: short stacking energy: -284.597 Base-Backbone interact. energy: -2.053 local terms energy: -306.082096 where: bonds (distance) C4'-P energy: -44.364 bonds (distance) P-C4' energy: -60.791 flat angles C4'-P-C4' energy: -72.318 flat angles P-C4'-P energy: -36.277 tors. eta vs tors. theta energy: -92.332 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -1007.215371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.215371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.107404 (E_RNA) where: Base-Base interactions energy: -692.966 where: short stacking energy: -298.060 Base-Backbone interact. energy: -0.962 local terms energy: -314.180128 where: bonds (distance) C4'-P energy: -53.222 bonds (distance) P-C4' energy: -59.021 flat angles C4'-P-C4' energy: -68.841 flat angles P-C4'-P energy: -42.142 tors. eta vs tors. theta energy: -90.954 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -950.265669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.265669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.162120 (E_RNA) where: Base-Base interactions energy: -646.753 where: short stacking energy: -267.124 Base-Backbone interact. energy: -0.900 local terms energy: -303.509047 where: bonds (distance) C4'-P energy: -61.197 bonds (distance) P-C4' energy: -56.371 flat angles C4'-P-C4' energy: -60.245 flat angles P-C4'-P energy: -49.613 tors. eta vs tors. theta energy: -76.083 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -901.534351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.534351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.201984 (E_RNA) where: Base-Base interactions energy: -606.393 where: short stacking energy: -241.349 Base-Backbone interact. energy: 1.252 local terms energy: -298.060406 where: bonds (distance) C4'-P energy: -54.392 bonds (distance) P-C4' energy: -57.349 flat angles C4'-P-C4' energy: -61.148 flat angles P-C4'-P energy: -47.419 tors. eta vs tors. theta energy: -77.753 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -827.788682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.788682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.067590 (E_RNA) where: Base-Base interactions energy: -551.527 where: short stacking energy: -239.285 Base-Backbone interact. energy: -1.000 local terms energy: -276.540265 where: bonds (distance) C4'-P energy: -53.847 bonds (distance) P-C4' energy: -49.868 flat angles C4'-P-C4' energy: -64.760 flat angles P-C4'-P energy: -37.510 tors. eta vs tors. theta energy: -70.555 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -815.425058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.425058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.044987 (E_RNA) where: Base-Base interactions energy: -542.452 where: short stacking energy: -219.566 Base-Backbone interact. energy: -0.675 local terms energy: -272.917884 where: bonds (distance) C4'-P energy: -51.900 bonds (distance) P-C4' energy: -50.565 flat angles C4'-P-C4' energy: -57.851 flat angles P-C4'-P energy: -53.830 tors. eta vs tors. theta energy: -58.771 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -772.287045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.287045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.108527 (E_RNA) where: Base-Base interactions energy: -514.691 where: short stacking energy: -203.710 Base-Backbone interact. energy: -1.186 local terms energy: -257.231068 where: bonds (distance) C4'-P energy: -40.482 bonds (distance) P-C4' energy: -51.872 flat angles C4'-P-C4' energy: -67.622 flat angles P-C4'-P energy: -41.717 tors. eta vs tors. theta energy: -55.538 Dist. restrs. and SS energy: 0.821 (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: 10 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -742.428848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.428848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.544721 (E_RNA) where: Base-Base interactions energy: -501.105 where: short stacking energy: -205.135 Base-Backbone interact. energy: -1.587 local terms energy: -240.852639 where: bonds (distance) C4'-P energy: -45.510 bonds (distance) P-C4' energy: -47.459 flat angles C4'-P-C4' energy: -53.019 flat angles P-C4'-P energy: -35.226 tors. eta vs tors. theta energy: -59.639 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -1088.366923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.366923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.358867 (E_RNA) where: Base-Base interactions energy: -758.488 where: short stacking energy: -308.356 Base-Backbone interact. energy: -1.279 local terms energy: -330.592153 where: bonds (distance) C4'-P energy: -64.484 bonds (distance) P-C4' energy: -62.257 flat angles C4'-P-C4' energy: -67.150 flat angles P-C4'-P energy: -42.586 tors. eta vs tors. theta energy: -94.115 Dist. restrs. and SS energy: 1.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -1071.646139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.646139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.984904 (E_RNA) where: Base-Base interactions energy: -724.674 where: short stacking energy: -323.945 Base-Backbone interact. energy: -1.580 local terms energy: -345.729930 where: bonds (distance) C4'-P energy: -66.823 bonds (distance) P-C4' energy: -60.303 flat angles C4'-P-C4' energy: -67.314 flat angles P-C4'-P energy: -53.035 tors. eta vs tors. theta energy: -98.254 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -1039.000583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.000583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.687842 (E_RNA) where: Base-Base interactions energy: -698.541 where: short stacking energy: -302.053 Base-Backbone interact. energy: -0.551 local terms energy: -340.595540 where: bonds (distance) C4'-P energy: -63.023 bonds (distance) P-C4' energy: -66.435 flat angles C4'-P-C4' energy: -69.410 flat angles P-C4'-P energy: -44.982 tors. eta vs tors. theta energy: -96.745 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -990.253658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.253658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.555043 (E_RNA) where: Base-Base interactions energy: -677.178 where: short stacking energy: -268.032 Base-Backbone interact. energy: 0.200 local terms energy: -314.576829 where: bonds (distance) C4'-P energy: -52.232 bonds (distance) P-C4' energy: -65.498 flat angles C4'-P-C4' energy: -61.360 flat angles P-C4'-P energy: -51.983 tors. eta vs tors. theta energy: -83.504 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -943.602972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.602972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.852800 (E_RNA) where: Base-Base interactions energy: -639.097 where: short stacking energy: -250.549 Base-Backbone interact. energy: -0.560 local terms energy: -305.195220 where: bonds (distance) C4'-P energy: -57.106 bonds (distance) P-C4' energy: -60.761 flat angles C4'-P-C4' energy: -65.384 flat angles P-C4'-P energy: -44.109 tors. eta vs tors. theta energy: -77.835 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -917.137822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.137822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.680550 (E_RNA) where: Base-Base interactions energy: -633.336 where: short stacking energy: -249.295 Base-Backbone interact. energy: 1.306 local terms energy: -286.650057 where: bonds (distance) C4'-P energy: -54.029 bonds (distance) P-C4' energy: -58.109 flat angles C4'-P-C4' energy: -62.284 flat angles P-C4'-P energy: -34.638 tors. eta vs tors. theta energy: -77.590 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -851.613897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.613897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.018619 (E_RNA) where: Base-Base interactions energy: -575.516 where: short stacking energy: -228.217 Base-Backbone interact. energy: -0.797 local terms energy: -276.705190 where: bonds (distance) C4'-P energy: -52.610 bonds (distance) P-C4' energy: -53.126 flat angles C4'-P-C4' energy: -65.848 flat angles P-C4'-P energy: -46.563 tors. eta vs tors. theta energy: -58.558 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -821.722858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.722858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.316630 (E_RNA) where: Base-Base interactions energy: -532.724 where: short stacking energy: -214.166 Base-Backbone interact. energy: -1.431 local terms energy: -288.161825 where: bonds (distance) C4'-P energy: -53.886 bonds (distance) P-C4' energy: -63.623 flat angles C4'-P-C4' energy: -54.319 flat angles P-C4'-P energy: -47.582 tors. eta vs tors. theta energy: -68.752 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -783.129410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.129410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.274874 (E_RNA) where: Base-Base interactions energy: -537.389 where: short stacking energy: -214.441 Base-Backbone interact. energy: -0.469 local terms energy: -247.416836 where: bonds (distance) C4'-P energy: -46.534 bonds (distance) P-C4' energy: -47.089 flat angles C4'-P-C4' energy: -58.987 flat angles P-C4'-P energy: -35.771 tors. eta vs tors. theta energy: -59.035 Dist. restrs. and SS energy: 2.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -743.352840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.352840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.267679 (E_RNA) where: Base-Base interactions energy: -501.680 where: short stacking energy: -196.306 Base-Backbone interact. energy: -1.418 local terms energy: -241.169946 where: bonds (distance) C4'-P energy: -56.895 bonds (distance) P-C4' energy: -42.473 flat angles C4'-P-C4' energy: -59.812 flat angles P-C4'-P energy: -34.757 tors. eta vs tors. theta energy: -47.232 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -1089.964511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.964511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.892218 (E_RNA) where: Base-Base interactions energy: -751.089 where: short stacking energy: -295.697 Base-Backbone interact. energy: -1.435 local terms energy: -338.367637 where: bonds (distance) C4'-P energy: -65.487 bonds (distance) P-C4' energy: -59.815 flat angles C4'-P-C4' energy: -69.708 flat angles P-C4'-P energy: -52.931 tors. eta vs tors. theta energy: -90.426 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -1054.095832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.095832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.111517 (E_RNA) where: Base-Base interactions energy: -711.530 where: short stacking energy: -314.983 Base-Backbone interact. energy: -1.331 local terms energy: -342.250983 where: bonds (distance) C4'-P energy: -64.680 bonds (distance) P-C4' energy: -56.863 flat angles C4'-P-C4' energy: -68.662 flat angles P-C4'-P energy: -55.981 tors. eta vs tors. theta energy: -96.064 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -1043.781422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.781422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.504772 (E_RNA) where: Base-Base interactions energy: -707.251 where: short stacking energy: -311.385 Base-Backbone interact. energy: -0.802 local terms energy: -336.451831 where: bonds (distance) C4'-P energy: -59.066 bonds (distance) P-C4' energy: -58.529 flat angles C4'-P-C4' energy: -69.123 flat angles P-C4'-P energy: -53.683 tors. eta vs tors. theta energy: -96.052 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -975.792599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.792599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.205219 (E_RNA) where: Base-Base interactions energy: -660.783 where: short stacking energy: -271.059 Base-Backbone interact. energy: 0.662 local terms energy: -316.084446 where: bonds (distance) C4'-P energy: -62.294 bonds (distance) P-C4' energy: -58.153 flat angles C4'-P-C4' energy: -64.574 flat angles P-C4'-P energy: -42.206 tors. eta vs tors. theta energy: -88.857 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -1001.541826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.541826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.854426 (E_RNA) where: Base-Base interactions energy: -682.715 where: short stacking energy: -280.592 Base-Backbone interact. energy: 0.185 local terms energy: -320.324641 where: bonds (distance) C4'-P energy: -58.744 bonds (distance) P-C4' energy: -58.499 flat angles C4'-P-C4' energy: -70.104 flat angles P-C4'-P energy: -42.014 tors. eta vs tors. theta energy: -90.964 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -885.083214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.083214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.785979 (E_RNA) where: Base-Base interactions energy: -596.037 where: short stacking energy: -236.078 Base-Backbone interact. energy: 1.483 local terms energy: -291.231759 where: bonds (distance) C4'-P energy: -50.036 bonds (distance) P-C4' energy: -61.711 flat angles C4'-P-C4' energy: -57.957 flat angles P-C4'-P energy: -48.854 tors. eta vs tors. theta energy: -72.673 Dist. restrs. and SS energy: 0.703 (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: 2 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -819.795276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.795276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.357577 (E_RNA) where: Base-Base interactions energy: -550.832 where: short stacking energy: -214.301 Base-Backbone interact. energy: 0.088 local terms energy: -269.613481 where: bonds (distance) C4'-P energy: -54.828 bonds (distance) P-C4' energy: -51.862 flat angles C4'-P-C4' energy: -66.588 flat angles P-C4'-P energy: -35.602 tors. eta vs tors. theta energy: -60.733 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -842.006279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.006279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.640290 (E_RNA) where: Base-Base interactions energy: -572.862 where: short stacking energy: -215.320 Base-Backbone interact. energy: -1.153 local terms energy: -268.625275 where: bonds (distance) C4'-P energy: -56.086 bonds (distance) P-C4' energy: -51.864 flat angles C4'-P-C4' energy: -55.868 flat angles P-C4'-P energy: -32.397 tors. eta vs tors. theta energy: -72.410 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -797.930106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.930106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.504436 (E_RNA) where: Base-Base interactions energy: -533.424 where: short stacking energy: -194.521 Base-Backbone interact. energy: -0.357 local terms energy: -265.723295 where: bonds (distance) C4'-P energy: -54.880 bonds (distance) P-C4' energy: -55.200 flat angles C4'-P-C4' energy: -59.295 flat angles P-C4'-P energy: -38.130 tors. eta vs tors. theta energy: -58.218 Dist. restrs. and SS energy: 1.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -808.891800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.891800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.325761 (E_RNA) where: Base-Base interactions energy: -545.743 where: short stacking energy: -216.633 Base-Backbone interact. energy: -0.415 local terms energy: -264.167952 where: bonds (distance) C4'-P energy: -58.021 bonds (distance) P-C4' energy: -41.526 flat angles C4'-P-C4' energy: -61.526 flat angles P-C4'-P energy: -42.157 tors. eta vs tors. theta energy: -60.938 Dist. restrs. and SS energy: 1.434 (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: 4 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -1093.753519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.753519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.908381 (E_RNA) where: Base-Base interactions energy: -745.759 where: short stacking energy: -291.748 Base-Backbone interact. energy: -1.725 local terms energy: -347.425010 where: bonds (distance) C4'-P energy: -70.953 bonds (distance) P-C4' energy: -69.139 flat angles C4'-P-C4' energy: -71.919 flat angles P-C4'-P energy: -45.429 tors. eta vs tors. theta energy: -89.985 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -1053.645668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.645668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.601837 (E_RNA) where: Base-Base interactions energy: -713.071 where: short stacking energy: -296.934 Base-Backbone interact. energy: -0.997 local terms energy: -340.534011 where: bonds (distance) C4'-P energy: -66.343 bonds (distance) P-C4' energy: -58.647 flat angles C4'-P-C4' energy: -78.239 flat angles P-C4'-P energy: -43.554 tors. eta vs tors. theta energy: -93.751 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -1029.923154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.923154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.944765 (E_RNA) where: Base-Base interactions energy: -702.260 where: short stacking energy: -291.651 Base-Backbone interact. energy: -2.641 local terms energy: -326.044165 where: bonds (distance) C4'-P energy: -59.270 bonds (distance) P-C4' energy: -68.770 flat angles C4'-P-C4' energy: -68.984 flat angles P-C4'-P energy: -40.653 tors. eta vs tors. theta energy: -88.367 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -987.982509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.982509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.626832 (E_RNA) where: Base-Base interactions energy: -679.432 where: short stacking energy: -283.864 Base-Backbone interact. energy: -2.647 local terms energy: -306.547937 where: bonds (distance) C4'-P energy: -58.919 bonds (distance) P-C4' energy: -43.827 flat angles C4'-P-C4' energy: -67.434 flat angles P-C4'-P energy: -44.229 tors. eta vs tors. theta energy: -92.138 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -949.605715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.605715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.086239 (E_RNA) where: Base-Base interactions energy: -645.856 where: short stacking energy: -268.422 Base-Backbone interact. energy: -1.453 local terms energy: -303.776987 where: bonds (distance) C4'-P energy: -54.263 bonds (distance) P-C4' energy: -62.762 flat angles C4'-P-C4' energy: -57.184 flat angles P-C4'-P energy: -49.553 tors. eta vs tors. theta energy: -80.014 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -940.410455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.410455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.264667 (E_RNA) where: Base-Base interactions energy: -667.581 where: short stacking energy: -256.994 Base-Backbone interact. energy: -1.494 local terms energy: -272.189982 where: bonds (distance) C4'-P energy: -43.676 bonds (distance) P-C4' energy: -55.528 flat angles C4'-P-C4' energy: -60.852 flat angles P-C4'-P energy: -40.459 tors. eta vs tors. theta energy: -71.675 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -855.446604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.446604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.606348 (E_RNA) where: Base-Base interactions energy: -566.645 where: short stacking energy: -228.836 Base-Backbone interact. energy: -0.506 local terms energy: -289.455241 where: bonds (distance) C4'-P energy: -60.897 bonds (distance) P-C4' energy: -56.418 flat angles C4'-P-C4' energy: -63.833 flat angles P-C4'-P energy: -35.057 tors. eta vs tors. theta energy: -73.251 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -800.220565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.220565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.383477 (E_RNA) where: Base-Base interactions energy: -545.200 where: short stacking energy: -222.216 Base-Backbone interact. energy: -0.474 local terms energy: -255.710075 where: bonds (distance) C4'-P energy: -59.444 bonds (distance) P-C4' energy: -35.265 flat angles C4'-P-C4' energy: -57.183 flat angles P-C4'-P energy: -36.368 tors. eta vs tors. theta energy: -67.450 Dist. restrs. and SS energy: 1.163 (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: 50 Temperature: 1.300000 Total energy: -811.349025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.349025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.376560 (E_RNA) where: Base-Base interactions energy: -564.799 where: short stacking energy: -225.818 Base-Backbone interact. energy: -0.916 local terms energy: -246.661124 where: bonds (distance) C4'-P energy: -40.320 bonds (distance) P-C4' energy: -49.478 flat angles C4'-P-C4' energy: -55.258 flat angles P-C4'-P energy: -32.366 tors. eta vs tors. theta energy: -69.240 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -745.096067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.096067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.794039 (E_RNA) where: Base-Base interactions energy: -512.927 where: short stacking energy: -203.916 Base-Backbone interact. energy: 2.086 local terms energy: -234.952704 where: bonds (distance) C4'-P energy: -52.936 bonds (distance) P-C4' energy: -52.067 flat angles C4'-P-C4' energy: -48.919 flat angles P-C4'-P energy: -20.121 tors. eta vs tors. theta energy: -60.910 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -1098.482088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.482088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.830665 (E_RNA) where: Base-Base interactions energy: -756.044 where: short stacking energy: -307.543 Base-Backbone interact. energy: -1.059 local terms energy: -342.727388 where: bonds (distance) C4'-P energy: -54.357 bonds (distance) P-C4' energy: -65.586 flat angles C4'-P-C4' energy: -76.288 flat angles P-C4'-P energy: -52.726 tors. eta vs tors. theta energy: -93.771 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -1053.294301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.294301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.373437 (E_RNA) where: Base-Base interactions energy: -707.106 where: short stacking energy: -304.182 Base-Backbone interact. energy: -1.864 local terms energy: -345.403960 where: bonds (distance) C4'-P energy: -57.119 bonds (distance) P-C4' energy: -69.908 flat angles C4'-P-C4' energy: -69.479 flat angles P-C4'-P energy: -50.344 tors. eta vs tors. theta energy: -98.555 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -1018.892243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.892243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.835008 (E_RNA) where: Base-Base interactions energy: -700.936 where: short stacking energy: -296.011 Base-Backbone interact. energy: -0.601 local terms energy: -320.297929 where: bonds (distance) C4'-P energy: -63.617 bonds (distance) P-C4' energy: -61.734 flat angles C4'-P-C4' energy: -66.842 flat angles P-C4'-P energy: -49.136 tors. eta vs tors. theta energy: -78.969 Dist. restrs. and SS energy: 2.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -981.774209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.774209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.666188 (E_RNA) where: Base-Base interactions energy: -680.076 where: short stacking energy: -274.073 Base-Backbone interact. energy: 1.612 local terms energy: -304.202111 where: bonds (distance) C4'-P energy: -60.765 bonds (distance) P-C4' energy: -58.698 flat angles C4'-P-C4' energy: -65.375 flat angles P-C4'-P energy: -43.366 tors. eta vs tors. theta energy: -75.997 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -952.839453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.839453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.206420 (E_RNA) where: Base-Base interactions energy: -634.881 where: short stacking energy: -269.440 Base-Backbone interact. energy: -1.139 local terms energy: -318.186847 where: bonds (distance) C4'-P energy: -66.408 bonds (distance) P-C4' energy: -66.804 flat angles C4'-P-C4' energy: -59.061 flat angles P-C4'-P energy: -38.904 tors. eta vs tors. theta energy: -87.010 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -954.351563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.351563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.457034 (E_RNA) where: Base-Base interactions energy: -655.984 where: short stacking energy: -273.143 Base-Backbone interact. energy: -0.229 local terms energy: -299.244117 where: bonds (distance) C4'-P energy: -50.732 bonds (distance) P-C4' energy: -59.269 flat angles C4'-P-C4' energy: -67.805 flat angles P-C4'-P energy: -36.953 tors. eta vs tors. theta energy: -84.486 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -851.383517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.383517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.538525 (E_RNA) where: Base-Base interactions energy: -573.777 where: short stacking energy: -230.723 Base-Backbone interact. energy: -2.772 local terms energy: -275.989941 where: bonds (distance) C4'-P energy: -54.262 bonds (distance) P-C4' energy: -54.161 flat angles C4'-P-C4' energy: -60.629 flat angles P-C4'-P energy: -43.260 tors. eta vs tors. theta energy: -63.677 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -810.241753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.241753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.357411 (E_RNA) where: Base-Base interactions energy: -556.098 where: short stacking energy: -221.996 Base-Backbone interact. energy: -0.741 local terms energy: -254.518100 where: bonds (distance) C4'-P energy: -48.173 bonds (distance) P-C4' energy: -54.945 flat angles C4'-P-C4' energy: -59.906 flat angles P-C4'-P energy: -35.553 tors. eta vs tors. theta energy: -55.941 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -802.787745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.787745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.367326 (E_RNA) where: Base-Base interactions energy: -530.722 where: short stacking energy: -207.270 Base-Backbone interact. energy: -0.757 local terms energy: -271.887866 where: bonds (distance) C4'-P energy: -52.545 bonds (distance) P-C4' energy: -58.513 flat angles C4'-P-C4' energy: -65.480 flat angles P-C4'-P energy: -34.475 tors. eta vs tors. theta energy: -60.876 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -745.729852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.729852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.757787 (E_RNA) where: Base-Base interactions energy: -507.436 where: short stacking energy: -212.646 Base-Backbone interact. energy: -0.897 local terms energy: -238.424270 where: bonds (distance) C4'-P energy: -40.944 bonds (distance) P-C4' energy: -44.200 flat angles C4'-P-C4' energy: -63.581 flat angles P-C4'-P energy: -40.365 tors. eta vs tors. theta energy: -49.335 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -1087.145455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.145455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.560484 (E_RNA) where: Base-Base interactions energy: -734.655 where: short stacking energy: -306.460 Base-Backbone interact. energy: 0.576 local terms energy: -354.481504 where: bonds (distance) C4'-P energy: -69.181 bonds (distance) P-C4' energy: -60.465 flat angles C4'-P-C4' energy: -70.849 flat angles P-C4'-P energy: -51.860 tors. eta vs tors. theta energy: -102.127 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -1071.320840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.320840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.707873 (E_RNA) where: Base-Base interactions energy: -727.037 where: short stacking energy: -319.313 Base-Backbone interact. energy: -1.284 local terms energy: -344.386737 where: bonds (distance) C4'-P energy: -64.240 bonds (distance) P-C4' energy: -62.498 flat angles C4'-P-C4' energy: -72.892 flat angles P-C4'-P energy: -46.737 tors. eta vs tors. theta energy: -98.020 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -1059.957480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.957480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.125254 (E_RNA) where: Base-Base interactions energy: -724.232 where: short stacking energy: -300.350 Base-Backbone interact. energy: -0.326 local terms energy: -336.567725 where: bonds (distance) C4'-P energy: -54.227 bonds (distance) P-C4' energy: -59.627 flat angles C4'-P-C4' energy: -75.517 flat angles P-C4'-P energy: -49.423 tors. eta vs tors. theta energy: -97.774 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -968.198739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.198739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.724187 (E_RNA) where: Base-Base interactions energy: -666.566 where: short stacking energy: -267.064 Base-Backbone interact. energy: -1.959 local terms energy: -300.198643 where: bonds (distance) C4'-P energy: -60.861 bonds (distance) P-C4' energy: -54.667 flat angles C4'-P-C4' energy: -61.170 flat angles P-C4'-P energy: -43.457 tors. eta vs tors. theta energy: -80.044 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -911.218128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.218128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.417973 (E_RNA) where: Base-Base interactions energy: -630.850 where: short stacking energy: -271.920 Base-Backbone interact. energy: 2.584 local terms energy: -284.152119 where: bonds (distance) C4'-P energy: -46.505 bonds (distance) P-C4' energy: -59.556 flat angles C4'-P-C4' energy: -58.233 flat angles P-C4'-P energy: -37.328 tors. eta vs tors. theta energy: -82.530 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -933.107592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.107592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.917113 (E_RNA) where: Base-Base interactions energy: -646.100 where: short stacking energy: -269.595 Base-Backbone interact. energy: 1.561 local terms energy: -290.378314 where: bonds (distance) C4'-P energy: -48.547 bonds (distance) P-C4' energy: -52.639 flat angles C4'-P-C4' energy: -64.998 flat angles P-C4'-P energy: -40.455 tors. eta vs tors. theta energy: -83.740 Dist. restrs. and SS energy: 1.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -860.672740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.672740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.421263 (E_RNA) where: Base-Base interactions energy: -576.933 where: short stacking energy: -236.087 Base-Backbone interact. energy: 0.249 local terms energy: -284.737453 where: bonds (distance) C4'-P energy: -51.641 bonds (distance) P-C4' energy: -59.856 flat angles C4'-P-C4' energy: -68.539 flat angles P-C4'-P energy: -37.683 tors. eta vs tors. theta energy: -67.018 Dist. restrs. and SS energy: 0.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -831.070932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.070932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.262743 (E_RNA) where: Base-Base interactions energy: -563.731 where: short stacking energy: -235.697 Base-Backbone interact. energy: 1.070 local terms energy: -269.602142 where: bonds (distance) C4'-P energy: -61.748 bonds (distance) P-C4' energy: -60.822 flat angles C4'-P-C4' energy: -57.370 flat angles P-C4'-P energy: -31.912 tors. eta vs tors. theta energy: -57.750 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -802.198877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.198877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.287302 (E_RNA) where: Base-Base interactions energy: -570.026 where: short stacking energy: -229.402 Base-Backbone interact. energy: -1.896 local terms energy: -231.364940 where: bonds (distance) C4'-P energy: -43.913 bonds (distance) P-C4' energy: -40.787 flat angles C4'-P-C4' energy: -40.552 flat angles P-C4'-P energy: -42.729 tors. eta vs tors. theta energy: -63.384 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -734.832076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.832076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.036457 (E_RNA) where: Base-Base interactions energy: -494.387 where: short stacking energy: -196.156 Base-Backbone interact. energy: -0.547 local terms energy: -241.102975 where: bonds (distance) C4'-P energy: -43.387 bonds (distance) P-C4' energy: -53.932 flat angles C4'-P-C4' energy: -57.948 flat angles P-C4'-P energy: -35.405 tors. eta vs tors. theta energy: -50.432 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -1110.931806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.931806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.275302 (E_RNA) where: Base-Base interactions energy: -763.188 where: short stacking energy: -312.079 Base-Backbone interact. energy: 0.900 local terms energy: -349.987371 where: bonds (distance) C4'-P energy: -66.397 bonds (distance) P-C4' energy: -67.074 flat angles C4'-P-C4' energy: -75.506 flat angles P-C4'-P energy: -44.716 tors. eta vs tors. theta energy: -96.294 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -1071.115296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.115296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.165444 (E_RNA) where: Base-Base interactions energy: -717.789 where: short stacking energy: -306.099 Base-Backbone interact. energy: -1.192 local terms energy: -353.184071 where: bonds (distance) C4'-P energy: -62.189 bonds (distance) P-C4' energy: -69.643 flat angles C4'-P-C4' energy: -69.918 flat angles P-C4'-P energy: -58.005 tors. eta vs tors. theta energy: -93.429 Dist. restrs. and SS energy: 1.050 (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: 5 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -1032.089275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.089275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.309383 (E_RNA) where: Base-Base interactions energy: -693.573 where: short stacking energy: -302.084 Base-Backbone interact. energy: -0.388 local terms energy: -339.347567 where: bonds (distance) C4'-P energy: -64.724 bonds (distance) P-C4' energy: -67.478 flat angles C4'-P-C4' energy: -66.446 flat angles P-C4'-P energy: -46.230 tors. eta vs tors. theta energy: -94.470 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -1019.903930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.903930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.901804 (E_RNA) where: Base-Base interactions energy: -685.702 where: short stacking energy: -278.630 Base-Backbone interact. energy: 0.939 local terms energy: -336.139226 where: bonds (distance) C4'-P energy: -64.266 bonds (distance) P-C4' energy: -62.935 flat angles C4'-P-C4' energy: -74.019 flat angles P-C4'-P energy: -51.018 tors. eta vs tors. theta energy: -83.901 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -930.300542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.300542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.788986 (E_RNA) where: Base-Base interactions energy: -646.561 where: short stacking energy: -256.441 Base-Backbone interact. energy: -1.077 local terms energy: -284.151172 where: bonds (distance) C4'-P energy: -47.709 bonds (distance) P-C4' energy: -61.114 flat angles C4'-P-C4' energy: -65.781 flat angles P-C4'-P energy: -40.765 tors. eta vs tors. theta energy: -68.782 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -953.262972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.262972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.303815 (E_RNA) where: Base-Base interactions energy: -649.893 where: short stacking energy: -264.191 Base-Backbone interact. energy: -1.411 local terms energy: -302.999920 where: bonds (distance) C4'-P energy: -55.304 bonds (distance) P-C4' energy: -54.531 flat angles C4'-P-C4' energy: -61.367 flat angles P-C4'-P energy: -52.881 tors. eta vs tors. theta energy: -78.918 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -823.170127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.170127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.816264 (E_RNA) where: Base-Base interactions energy: -553.815 where: short stacking energy: -233.685 Base-Backbone interact. energy: 0.166 local terms energy: -271.166965 where: bonds (distance) C4'-P energy: -52.255 bonds (distance) P-C4' energy: -54.416 flat angles C4'-P-C4' energy: -63.577 flat angles P-C4'-P energy: -39.589 tors. eta vs tors. theta energy: -61.330 Dist. restrs. and SS energy: 1.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -854.755187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.755187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.215649 (E_RNA) where: Base-Base interactions energy: -567.450 where: short stacking energy: -241.247 Base-Backbone interact. energy: -0.343 local terms energy: -288.422353 where: bonds (distance) C4'-P energy: -56.346 bonds (distance) P-C4' energy: -59.455 flat angles C4'-P-C4' energy: -64.517 flat angles P-C4'-P energy: -44.742 tors. eta vs tors. theta energy: -63.362 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -822.461455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.461455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.228966 (E_RNA) where: Base-Base interactions energy: -554.666 where: short stacking energy: -208.030 Base-Backbone interact. energy: -1.742 local terms energy: -266.821373 where: bonds (distance) C4'-P energy: -51.901 bonds (distance) P-C4' energy: -46.391 flat angles C4'-P-C4' energy: -66.311 flat angles P-C4'-P energy: -40.713 tors. eta vs tors. theta energy: -61.505 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -731.565617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.565617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.535637 (E_RNA) where: Base-Base interactions energy: -494.576 where: short stacking energy: -207.911 Base-Backbone interact. energy: -1.781 local terms energy: -236.179018 where: bonds (distance) C4'-P energy: -49.499 bonds (distance) P-C4' energy: -45.649 flat angles C4'-P-C4' energy: -51.621 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -65.556 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -1097.419400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.419400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.784758 (E_RNA) where: Base-Base interactions energy: -745.219 where: short stacking energy: -306.462 Base-Backbone interact. energy: -0.369 local terms energy: -354.196650 where: bonds (distance) C4'-P energy: -68.026 bonds (distance) P-C4' energy: -60.773 flat angles C4'-P-C4' energy: -76.384 flat angles P-C4'-P energy: -55.342 tors. eta vs tors. theta energy: -93.671 Dist. restrs. and SS energy: 2.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -1057.233662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.233662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.438295 (E_RNA) where: Base-Base interactions energy: -719.348 where: short stacking energy: -295.480 Base-Backbone interact. energy: 1.151 local terms energy: -340.241366 where: bonds (distance) C4'-P energy: -71.025 bonds (distance) P-C4' energy: -53.386 flat angles C4'-P-C4' energy: -76.068 flat angles P-C4'-P energy: -47.550 tors. eta vs tors. theta energy: -92.212 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -1019.784931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.784931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.860092 (E_RNA) where: Base-Base interactions energy: -699.704 where: short stacking energy: -288.609 Base-Backbone interact. energy: -1.993 local terms energy: -319.162801 where: bonds (distance) C4'-P energy: -57.732 bonds (distance) P-C4' energy: -64.803 flat angles C4'-P-C4' energy: -65.739 flat angles P-C4'-P energy: -46.085 tors. eta vs tors. theta energy: -84.804 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -1024.779269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.779269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.240812 (E_RNA) where: Base-Base interactions energy: -704.046 where: short stacking energy: -296.198 Base-Backbone interact. energy: -1.655 local terms energy: -320.539579 where: bonds (distance) C4'-P energy: -59.882 bonds (distance) P-C4' energy: -52.614 flat angles C4'-P-C4' energy: -67.771 flat angles P-C4'-P energy: -48.156 tors. eta vs tors. theta energy: -92.117 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -950.633995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.633995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.526318 (E_RNA) where: Base-Base interactions energy: -667.520 where: short stacking energy: -277.774 Base-Backbone interact. energy: -1.756 local terms energy: -282.249846 where: bonds (distance) C4'-P energy: -51.377 bonds (distance) P-C4' energy: -56.148 flat angles C4'-P-C4' energy: -62.923 flat angles P-C4'-P energy: -35.625 tors. eta vs tors. theta energy: -76.176 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -889.178099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.178099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.455968 (E_RNA) where: Base-Base interactions energy: -596.621 where: short stacking energy: -248.430 Base-Backbone interact. energy: -0.037 local terms energy: -293.797613 where: bonds (distance) C4'-P energy: -47.958 bonds (distance) P-C4' energy: -56.400 flat angles C4'-P-C4' energy: -74.381 flat angles P-C4'-P energy: -39.738 tors. eta vs tors. theta energy: -75.320 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -843.147632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.147632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.519639 (E_RNA) where: Base-Base interactions energy: -557.528 where: short stacking energy: -227.090 Base-Backbone interact. energy: -1.284 local terms energy: -284.707627 where: bonds (distance) C4'-P energy: -54.299 bonds (distance) P-C4' energy: -63.181 flat angles C4'-P-C4' energy: -53.404 flat angles P-C4'-P energy: -46.746 tors. eta vs tors. theta energy: -67.077 Dist. restrs. and SS energy: 0.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -771.998187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.998187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.627301 (E_RNA) where: Base-Base interactions energy: -517.997 where: short stacking energy: -215.815 Base-Backbone interact. energy: 0.017 local terms energy: -254.647080 where: bonds (distance) C4'-P energy: -51.381 bonds (distance) P-C4' energy: -50.665 flat angles C4'-P-C4' energy: -65.276 flat angles P-C4'-P energy: -38.863 tors. eta vs tors. theta energy: -48.462 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -809.008663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.008663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.398105 (E_RNA) where: Base-Base interactions energy: -549.726 where: short stacking energy: -227.455 Base-Backbone interact. energy: 0.367 local terms energy: -261.039454 where: bonds (distance) C4'-P energy: -57.744 bonds (distance) P-C4' energy: -50.601 flat angles C4'-P-C4' energy: -54.129 flat angles P-C4'-P energy: -36.947 tors. eta vs tors. theta energy: -61.617 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -648.537525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.537525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.407290 (E_RNA) where: Base-Base interactions energy: -441.671 where: short stacking energy: -181.699 Base-Backbone interact. energy: 0.557 local terms energy: -209.293716 where: bonds (distance) C4'-P energy: -43.130 bonds (distance) P-C4' energy: -47.628 flat angles C4'-P-C4' energy: -52.188 flat angles P-C4'-P energy: -27.404 tors. eta vs tors. theta energy: -38.943 Dist. restrs. and SS energy: 1.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -1097.645966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.645966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.573893 (E_RNA) where: Base-Base interactions energy: -757.721 where: short stacking energy: -325.316 Base-Backbone interact. energy: -2.518 local terms energy: -338.334314 where: bonds (distance) C4'-P energy: -60.369 bonds (distance) P-C4' energy: -58.650 flat angles C4'-P-C4' energy: -72.487 flat angles P-C4'-P energy: -53.560 tors. eta vs tors. theta energy: -93.270 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -1082.972097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.972097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.827649 (E_RNA) where: Base-Base interactions energy: -745.328 where: short stacking energy: -299.570 Base-Backbone interact. energy: -2.675 local terms energy: -335.825107 where: bonds (distance) C4'-P energy: -64.017 bonds (distance) P-C4' energy: -59.406 flat angles C4'-P-C4' energy: -72.032 flat angles P-C4'-P energy: -47.522 tors. eta vs tors. theta energy: -92.848 Dist. restrs. and SS energy: 0.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -1028.066037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.066037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.811082 (E_RNA) where: Base-Base interactions energy: -703.715 where: short stacking energy: -292.006 Base-Backbone interact. energy: -1.516 local terms energy: -324.580931 where: bonds (distance) C4'-P energy: -72.305 bonds (distance) P-C4' energy: -58.915 flat angles C4'-P-C4' energy: -63.183 flat angles P-C4'-P energy: -41.417 tors. eta vs tors. theta energy: -88.761 Dist. restrs. and SS energy: 1.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -989.879305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.879305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.362736 (E_RNA) where: Base-Base interactions energy: -680.931 where: short stacking energy: -280.686 Base-Backbone interact. energy: -0.382 local terms energy: -310.049256 where: bonds (distance) C4'-P energy: -55.508 bonds (distance) P-C4' energy: -64.454 flat angles C4'-P-C4' energy: -67.024 flat angles P-C4'-P energy: -41.403 tors. eta vs tors. theta energy: -81.661 Dist. restrs. and SS energy: 1.483 (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: 9 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -958.656480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.656480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.006190 (E_RNA) where: Base-Base interactions energy: -649.311 where: short stacking energy: -276.957 Base-Backbone interact. energy: -1.228 local terms energy: -308.467265 where: bonds (distance) C4'-P energy: -54.388 bonds (distance) P-C4' energy: -54.312 flat angles C4'-P-C4' energy: -68.231 flat angles P-C4'-P energy: -45.111 tors. eta vs tors. theta energy: -86.425 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -906.217582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.217582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.801588 (E_RNA) where: Base-Base interactions energy: -602.207 where: short stacking energy: -256.769 Base-Backbone interact. energy: -0.759 local terms energy: -303.835681 where: bonds (distance) C4'-P energy: -57.850 bonds (distance) P-C4' energy: -59.963 flat angles C4'-P-C4' energy: -63.761 flat angles P-C4'-P energy: -43.116 tors. eta vs tors. theta energy: -79.146 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -834.076850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.076850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.185920 (E_RNA) where: Base-Base interactions energy: -570.804 where: short stacking energy: -230.604 Base-Backbone interact. energy: -0.088 local terms energy: -264.294093 where: bonds (distance) C4'-P energy: -64.848 bonds (distance) P-C4' energy: -54.899 flat angles C4'-P-C4' energy: -52.280 flat angles P-C4'-P energy: -38.409 tors. eta vs tors. theta energy: -53.858 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -832.322810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.322810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.547572 (E_RNA) where: Base-Base interactions energy: -574.441 where: short stacking energy: -220.079 Base-Backbone interact. energy: -0.174 local terms energy: -258.932898 where: bonds (distance) C4'-P energy: -52.226 bonds (distance) P-C4' energy: -52.690 flat angles C4'-P-C4' energy: -53.806 flat angles P-C4'-P energy: -39.822 tors. eta vs tors. theta energy: -60.388 Dist. restrs. and SS energy: 1.225 (S_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: 55 Temperature: 1.300000 Total energy: -780.212847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.212847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.102424 (E_RNA) where: Base-Base interactions energy: -519.754 where: short stacking energy: -211.219 Base-Backbone interact. energy: 1.388 local terms energy: -264.736152 where: bonds (distance) C4'-P energy: -58.481 bonds (distance) P-C4' energy: -43.607 flat angles C4'-P-C4' energy: -60.068 flat angles P-C4'-P energy: -42.943 tors. eta vs tors. theta energy: -59.638 Dist. restrs. and SS energy: 2.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -715.099583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.099583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.365179 (E_RNA) where: Base-Base interactions energy: -483.875 where: short stacking energy: -194.054 Base-Backbone interact. energy: -0.216 local terms energy: -232.274601 where: bonds (distance) C4'-P energy: -56.659 bonds (distance) P-C4' energy: -53.424 flat angles C4'-P-C4' energy: -50.547 flat angles P-C4'-P energy: -34.625 tors. eta vs tors. theta energy: -37.020 Dist. restrs. and SS energy: 1.266 (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: 4 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -1070.069235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.069235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.590698 (E_RNA) where: Base-Base interactions energy: -731.976 where: short stacking energy: -298.512 Base-Backbone interact. energy: 0.183 local terms energy: -339.797246 where: bonds (distance) C4'-P energy: -56.078 bonds (distance) P-C4' energy: -62.829 flat angles C4'-P-C4' energy: -74.810 flat angles P-C4'-P energy: -52.264 tors. eta vs tors. theta energy: -93.816 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -1076.715022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.715022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.591808 (E_RNA) where: Base-Base interactions energy: -744.436 where: short stacking energy: -303.466 Base-Backbone interact. energy: -0.877 local terms energy: -332.279066 where: bonds (distance) C4'-P energy: -63.244 bonds (distance) P-C4' energy: -55.549 flat angles C4'-P-C4' energy: -68.311 flat angles P-C4'-P energy: -49.675 tors. eta vs tors. theta energy: -95.500 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -1037.765445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.765445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.996678 (E_RNA) where: Base-Base interactions energy: -701.434 where: short stacking energy: -295.265 Base-Backbone interact. energy: -0.187 local terms energy: -337.376152 where: bonds (distance) C4'-P energy: -64.847 bonds (distance) P-C4' energy: -61.716 flat angles C4'-P-C4' energy: -70.651 flat angles P-C4'-P energy: -47.385 tors. eta vs tors. theta energy: -92.777 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -1013.469073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.469073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.107151 (E_RNA) where: Base-Base interactions energy: -689.030 where: short stacking energy: -304.374 Base-Backbone interact. energy: -2.124 local terms energy: -323.952945 where: bonds (distance) C4'-P energy: -60.607 bonds (distance) P-C4' energy: -58.139 flat angles C4'-P-C4' energy: -71.615 flat angles P-C4'-P energy: -45.920 tors. eta vs tors. theta energy: -87.672 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -968.127487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.127487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.624478 (E_RNA) where: Base-Base interactions energy: -672.103 where: short stacking energy: -271.582 Base-Backbone interact. energy: 0.628 local terms energy: -298.149421 where: bonds (distance) C4'-P energy: -58.240 bonds (distance) P-C4' energy: -58.155 flat angles C4'-P-C4' energy: -69.174 flat angles P-C4'-P energy: -33.207 tors. eta vs tors. theta energy: -79.372 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -923.576954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.576954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.733557 (E_RNA) where: Base-Base interactions energy: -643.653 where: short stacking energy: -278.542 Base-Backbone interact. energy: -0.258 local terms energy: -280.822477 where: bonds (distance) C4'-P energy: -36.923 bonds (distance) P-C4' energy: -55.344 flat angles C4'-P-C4' energy: -57.733 flat angles P-C4'-P energy: -41.017 tors. eta vs tors. theta energy: -89.806 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -856.404509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.404509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.881459 (E_RNA) where: Base-Base interactions energy: -586.271 where: short stacking energy: -234.161 Base-Backbone interact. energy: -1.476 local terms energy: -270.134688 where: bonds (distance) C4'-P energy: -44.168 bonds (distance) P-C4' energy: -56.372 flat angles C4'-P-C4' energy: -59.503 flat angles P-C4'-P energy: -45.265 tors. eta vs tors. theta energy: -64.827 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -783.633421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.633421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.560072 (E_RNA) where: Base-Base interactions energy: -533.087 where: short stacking energy: -220.437 Base-Backbone interact. energy: -1.258 local terms energy: -250.215457 where: bonds (distance) C4'-P energy: -37.924 bonds (distance) P-C4' energy: -57.039 flat angles C4'-P-C4' energy: -69.365 flat angles P-C4'-P energy: -30.909 tors. eta vs tors. theta energy: -54.978 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -685.202986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.202986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.156785 (E_RNA) where: Base-Base interactions energy: -473.165 where: short stacking energy: -190.250 Base-Backbone interact. energy: -0.630 local terms energy: -219.361199 where: bonds (distance) C4'-P energy: -41.907 bonds (distance) P-C4' energy: -49.068 flat angles C4'-P-C4' energy: -45.262 flat angles P-C4'-P energy: -36.879 tors. eta vs tors. theta energy: -46.246 Dist. restrs. and SS energy: 7.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -787.157017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.157017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.859911 (E_RNA) where: Base-Base interactions energy: -548.926 where: short stacking energy: -204.996 Base-Backbone interact. energy: 0.686 local terms energy: -240.620248 where: bonds (distance) C4'-P energy: -57.951 bonds (distance) P-C4' energy: -27.524 flat angles C4'-P-C4' energy: -58.781 flat angles P-C4'-P energy: -27.242 tors. eta vs tors. theta energy: -69.123 Dist. restrs. and SS energy: 1.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -1099.804669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.804669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.733412 (E_RNA) where: Base-Base interactions energy: -758.579 where: short stacking energy: -309.089 Base-Backbone interact. energy: 0.396 local terms energy: -342.551139 where: bonds (distance) C4'-P energy: -59.788 bonds (distance) P-C4' energy: -68.278 flat angles C4'-P-C4' energy: -67.415 flat angles P-C4'-P energy: -48.211 tors. eta vs tors. theta energy: -98.859 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -1072.507720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.507720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.082837 (E_RNA) where: Base-Base interactions energy: -742.984 where: short stacking energy: -311.606 Base-Backbone interact. energy: -1.708 local terms energy: -328.390779 where: bonds (distance) C4'-P energy: -65.569 bonds (distance) P-C4' energy: -55.694 flat angles C4'-P-C4' energy: -71.087 flat angles P-C4'-P energy: -44.562 tors. eta vs tors. theta energy: -91.478 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -1065.886682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.886682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.558625 (E_RNA) where: Base-Base interactions energy: -730.623 where: short stacking energy: -310.350 Base-Backbone interact. energy: -1.540 local terms energy: -334.396145 where: bonds (distance) C4'-P energy: -56.490 bonds (distance) P-C4' energy: -63.045 flat angles C4'-P-C4' energy: -64.917 flat angles P-C4'-P energy: -52.952 tors. eta vs tors. theta energy: -96.992 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -1027.634079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.634079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.703607 (E_RNA) where: Base-Base interactions energy: -693.381 where: short stacking energy: -284.213 Base-Backbone interact. energy: -1.842 local terms energy: -333.480431 where: bonds (distance) C4'-P energy: -66.012 bonds (distance) P-C4' energy: -61.656 flat angles C4'-P-C4' energy: -62.137 flat angles P-C4'-P energy: -55.167 tors. eta vs tors. theta energy: -88.508 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -974.759043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.759043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.143275 (E_RNA) where: Base-Base interactions energy: -673.765 where: short stacking energy: -274.030 Base-Backbone interact. energy: -0.631 local terms energy: -301.746756 where: bonds (distance) C4'-P energy: -63.347 bonds (distance) P-C4' energy: -60.061 flat angles C4'-P-C4' energy: -54.173 flat angles P-C4'-P energy: -43.413 tors. eta vs tors. theta energy: -80.753 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -869.584980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.584980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.632537 (E_RNA) where: Base-Base interactions energy: -590.441 where: short stacking energy: -226.367 Base-Backbone interact. energy: -2.524 local terms energy: -277.667639 where: bonds (distance) C4'-P energy: -50.758 bonds (distance) P-C4' energy: -54.732 flat angles C4'-P-C4' energy: -65.317 flat angles P-C4'-P energy: -37.837 tors. eta vs tors. theta energy: -69.023 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -879.099889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.099889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.068080 (E_RNA) where: Base-Base interactions energy: -602.411 where: short stacking energy: -236.801 Base-Backbone interact. energy: -0.823 local terms energy: -276.834655 where: bonds (distance) C4'-P energy: -52.678 bonds (distance) P-C4' energy: -52.151 flat angles C4'-P-C4' energy: -58.851 flat angles P-C4'-P energy: -39.910 tors. eta vs tors. theta energy: -73.244 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -795.914303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.914303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.998466 (E_RNA) where: Base-Base interactions energy: -540.114 where: short stacking energy: -223.949 Base-Backbone interact. energy: 0.440 local terms energy: -257.324008 where: bonds (distance) C4'-P energy: -54.450 bonds (distance) P-C4' energy: -58.344 flat angles C4'-P-C4' energy: -57.075 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -61.338 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -708.017142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.017142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.925361 (E_RNA) where: Base-Base interactions energy: -470.689 where: short stacking energy: -197.585 Base-Backbone interact. energy: 0.965 local terms energy: -244.200516 where: bonds (distance) C4'-P energy: -65.211 bonds (distance) P-C4' energy: -55.237 flat angles C4'-P-C4' energy: -58.401 flat angles P-C4'-P energy: -22.661 tors. eta vs tors. theta energy: -42.691 Dist. restrs. and SS energy: 5.908 (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: 3 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -759.008994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.008994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.218589 (E_RNA) where: Base-Base interactions energy: -510.351 where: short stacking energy: -207.280 Base-Backbone interact. energy: 1.914 local terms energy: -251.781667 where: bonds (distance) C4'-P energy: -56.700 bonds (distance) P-C4' energy: -49.131 flat angles C4'-P-C4' energy: -48.422 flat angles P-C4'-P energy: -47.207 tors. eta vs tors. theta energy: -50.321 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -1074.932962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.932962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.092682 (E_RNA) where: Base-Base interactions energy: -730.937 where: short stacking energy: -309.527 Base-Backbone interact. energy: -2.047 local terms energy: -344.108467 where: bonds (distance) C4'-P energy: -55.876 bonds (distance) P-C4' energy: -65.901 flat angles C4'-P-C4' energy: -76.905 flat angles P-C4'-P energy: -52.384 tors. eta vs tors. theta energy: -93.043 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -1042.004649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.004649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.149500 (E_RNA) where: Base-Base interactions energy: -718.230 where: short stacking energy: -303.392 Base-Backbone interact. energy: -0.817 local terms energy: -324.102454 where: bonds (distance) C4'-P energy: -59.378 bonds (distance) P-C4' energy: -67.975 flat angles C4'-P-C4' energy: -60.784 flat angles P-C4'-P energy: -47.910 tors. eta vs tors. theta energy: -88.056 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -1046.126438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.126438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.272456 (E_RNA) where: Base-Base interactions energy: -711.494 where: short stacking energy: -297.658 Base-Backbone interact. energy: -1.019 local terms energy: -334.759430 where: bonds (distance) C4'-P energy: -58.575 bonds (distance) P-C4' energy: -61.851 flat angles C4'-P-C4' energy: -68.750 flat angles P-C4'-P energy: -50.944 tors. eta vs tors. theta energy: -94.638 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -1034.792479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.792479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.486418 (E_RNA) where: Base-Base interactions energy: -714.315 where: short stacking energy: -295.624 Base-Backbone interact. energy: -2.986 local terms energy: -320.185216 where: bonds (distance) C4'-P energy: -61.326 bonds (distance) P-C4' energy: -52.479 flat angles C4'-P-C4' energy: -69.762 flat angles P-C4'-P energy: -49.550 tors. eta vs tors. theta energy: -87.069 Dist. restrs. and SS energy: 2.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -982.907116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.907116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.178023 (E_RNA) where: Base-Base interactions energy: -675.271 where: short stacking energy: -287.249 Base-Backbone interact. energy: 1.522 local terms energy: -310.428921 where: bonds (distance) C4'-P energy: -62.354 bonds (distance) P-C4' energy: -54.924 flat angles C4'-P-C4' energy: -62.986 flat angles P-C4'-P energy: -41.387 tors. eta vs tors. theta energy: -88.777 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -831.872854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.872854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.501030 (E_RNA) where: Base-Base interactions energy: -554.720 where: short stacking energy: -226.483 Base-Backbone interact. energy: 1.511 local terms energy: -279.292104 where: bonds (distance) C4'-P energy: -55.986 bonds (distance) P-C4' energy: -60.552 flat angles C4'-P-C4' energy: -52.054 flat angles P-C4'-P energy: -50.636 tors. eta vs tors. theta energy: -60.063 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -840.210884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.210884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.081516 (E_RNA) where: Base-Base interactions energy: -581.178 where: short stacking energy: -238.448 Base-Backbone interact. energy: 0.429 local terms energy: -260.332363 where: bonds (distance) C4'-P energy: -60.984 bonds (distance) P-C4' energy: -41.127 flat angles C4'-P-C4' energy: -59.239 flat angles P-C4'-P energy: -29.345 tors. eta vs tors. theta energy: -69.638 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -808.214436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.214436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.808869 (E_RNA) where: Base-Base interactions energy: -540.581 where: short stacking energy: -211.010 Base-Backbone interact. energy: -0.129 local terms energy: -269.098279 where: bonds (distance) C4'-P energy: -53.188 bonds (distance) P-C4' energy: -61.315 flat angles C4'-P-C4' energy: -57.994 flat angles P-C4'-P energy: -41.974 tors. eta vs tors. theta energy: -54.628 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -789.470025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.470025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.298430 (E_RNA) where: Base-Base interactions energy: -553.269 where: short stacking energy: -234.722 Base-Backbone interact. energy: 1.067 local terms energy: -239.095621 where: bonds (distance) C4'-P energy: -50.225 bonds (distance) P-C4' energy: -42.302 flat angles C4'-P-C4' energy: -58.171 flat angles P-C4'-P energy: -25.672 tors. eta vs tors. theta energy: -62.725 Dist. restrs. and SS energy: 1.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -770.700538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.700538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.592535 (E_RNA) where: Base-Base interactions energy: -520.729 where: short stacking energy: -222.025 Base-Backbone interact. energy: -1.579 local terms energy: -249.284838 where: bonds (distance) C4'-P energy: -53.678 bonds (distance) P-C4' energy: -52.554 flat angles C4'-P-C4' energy: -59.579 flat angles P-C4'-P energy: -26.791 tors. eta vs tors. theta energy: -56.682 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -1089.948943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.948943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.893217 (E_RNA) where: Base-Base interactions energy: -740.625 where: short stacking energy: -315.907 Base-Backbone interact. energy: 1.041 local terms energy: -351.309175 where: bonds (distance) C4'-P energy: -67.342 bonds (distance) P-C4' energy: -70.058 flat angles C4'-P-C4' energy: -69.702 flat angles P-C4'-P energy: -46.111 tors. eta vs tors. theta energy: -98.096 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -1068.093859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.093859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.070247 (E_RNA) where: Base-Base interactions energy: -719.767 where: short stacking energy: -298.576 Base-Backbone interact. energy: 0.925 local terms energy: -350.227916 where: bonds (distance) C4'-P energy: -57.103 bonds (distance) P-C4' energy: -64.726 flat angles C4'-P-C4' energy: -77.011 flat angles P-C4'-P energy: -57.219 tors. eta vs tors. theta energy: -94.169 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -1061.346437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.346437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.053283 (E_RNA) where: Base-Base interactions energy: -718.742 where: short stacking energy: -299.272 Base-Backbone interact. energy: -2.752 local terms energy: -341.559455 where: bonds (distance) C4'-P energy: -67.016 bonds (distance) P-C4' energy: -61.807 flat angles C4'-P-C4' energy: -71.281 flat angles P-C4'-P energy: -45.712 tors. eta vs tors. theta energy: -95.745 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -999.524898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.524898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.092835 (E_RNA) where: Base-Base interactions energy: -694.449 where: short stacking energy: -299.525 Base-Backbone interact. energy: -0.360 local terms energy: -305.284496 where: bonds (distance) C4'-P energy: -62.611 bonds (distance) P-C4' energy: -66.395 flat angles C4'-P-C4' energy: -55.802 flat angles P-C4'-P energy: -34.514 tors. eta vs tors. theta energy: -85.963 Dist. restrs. and SS energy: 0.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -952.749041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.749041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.629532 (E_RNA) where: Base-Base interactions energy: -664.777 where: short stacking energy: -255.882 Base-Backbone interact. energy: -0.371 local terms energy: -288.481671 where: bonds (distance) C4'-P energy: -56.270 bonds (distance) P-C4' energy: -49.447 flat angles C4'-P-C4' energy: -68.756 flat angles P-C4'-P energy: -44.903 tors. eta vs tors. theta energy: -69.106 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -848.161972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.161972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.434326 (E_RNA) where: Base-Base interactions energy: -569.002 where: short stacking energy: -223.443 Base-Backbone interact. energy: 2.671 local terms energy: -284.103085 where: bonds (distance) C4'-P energy: -64.059 bonds (distance) P-C4' energy: -58.928 flat angles C4'-P-C4' energy: -58.404 flat angles P-C4'-P energy: -38.818 tors. eta vs tors. theta energy: -63.895 Dist. restrs. and SS energy: 2.272 (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: 7 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -884.745504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.745504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.728861 (E_RNA) where: Base-Base interactions energy: -610.999 where: short stacking energy: -254.097 Base-Backbone interact. energy: -4.074 local terms energy: -270.655662 where: bonds (distance) C4'-P energy: -58.213 bonds (distance) P-C4' energy: -31.384 flat angles C4'-P-C4' energy: -58.150 flat angles P-C4'-P energy: -47.779 tors. eta vs tors. theta energy: -75.130 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -829.085260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.085260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.399794 (E_RNA) where: Base-Base interactions energy: -570.235 where: short stacking energy: -216.813 Base-Backbone interact. energy: 0.449 local terms energy: -260.613760 where: bonds (distance) C4'-P energy: -52.959 bonds (distance) P-C4' energy: -53.660 flat angles C4'-P-C4' energy: -54.691 flat angles P-C4'-P energy: -36.744 tors. eta vs tors. theta energy: -62.560 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -795.363276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.363276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.203486 (E_RNA) where: Base-Base interactions energy: -542.836 where: short stacking energy: -224.049 Base-Backbone interact. energy: -2.079 local terms energy: -252.288442 where: bonds (distance) C4'-P energy: -46.150 bonds (distance) P-C4' energy: -49.811 flat angles C4'-P-C4' energy: -53.871 flat angles P-C4'-P energy: -39.652 tors. eta vs tors. theta energy: -62.806 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -792.622904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.622904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.455082 (E_RNA) where: Base-Base interactions energy: -533.742 where: short stacking energy: -222.542 Base-Backbone interact. energy: 1.295 local terms energy: -261.008471 where: bonds (distance) C4'-P energy: -51.968 bonds (distance) P-C4' energy: -64.572 flat angles C4'-P-C4' energy: -55.583 flat angles P-C4'-P energy: -38.331 tors. eta vs tors. theta energy: -50.554 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -1110.832166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.832166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.699590 (E_RNA) where: Base-Base interactions energy: -761.913 where: short stacking energy: -310.706 Base-Backbone interact. energy: -0.945 local terms energy: -348.841272 where: bonds (distance) C4'-P energy: -61.307 bonds (distance) P-C4' energy: -68.375 flat angles C4'-P-C4' energy: -72.254 flat angles P-C4'-P energy: -52.320 tors. eta vs tors. theta energy: -94.585 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -1063.355767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.355767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.838644 (E_RNA) where: Base-Base interactions energy: -717.381 where: short stacking energy: -309.367 Base-Backbone interact. energy: -1.072 local terms energy: -346.385143 where: bonds (distance) C4'-P energy: -64.486 bonds (distance) P-C4' energy: -67.260 flat angles C4'-P-C4' energy: -69.742 flat angles P-C4'-P energy: -54.943 tors. eta vs tors. theta energy: -89.954 Dist. restrs. and SS energy: 1.483 (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: 4 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -1036.748272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.748272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.028441 (E_RNA) where: Base-Base interactions energy: -710.297 where: short stacking energy: -299.065 Base-Backbone interact. energy: -0.118 local terms energy: -327.612764 where: bonds (distance) C4'-P energy: -55.533 bonds (distance) P-C4' energy: -65.779 flat angles C4'-P-C4' energy: -65.652 flat angles P-C4'-P energy: -51.460 tors. eta vs tors. theta energy: -89.189 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -1007.823991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.823991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.608881 (E_RNA) where: Base-Base interactions energy: -676.177 where: short stacking energy: -290.018 Base-Backbone interact. energy: -1.241 local terms energy: -331.190694 where: bonds (distance) C4'-P energy: -59.190 bonds (distance) P-C4' energy: -62.111 flat angles C4'-P-C4' energy: -65.022 flat angles P-C4'-P energy: -50.215 tors. eta vs tors. theta energy: -94.652 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -949.278973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.278973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.500341 (E_RNA) where: Base-Base interactions energy: -653.844 where: short stacking energy: -278.226 Base-Backbone interact. energy: -1.298 local terms energy: -295.358073 where: bonds (distance) C4'-P energy: -55.526 bonds (distance) P-C4' energy: -55.754 flat angles C4'-P-C4' energy: -57.078 flat angles P-C4'-P energy: -44.605 tors. eta vs tors. theta energy: -82.395 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -879.136736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.136736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.989946 (E_RNA) where: Base-Base interactions energy: -586.612 where: short stacking energy: -234.585 Base-Backbone interact. energy: 0.099 local terms energy: -293.477492 where: bonds (distance) C4'-P energy: -54.622 bonds (distance) P-C4' energy: -56.719 flat angles C4'-P-C4' energy: -68.518 flat angles P-C4'-P energy: -44.699 tors. eta vs tors. theta energy: -68.920 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -889.628472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.628472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.606957 (E_RNA) where: Base-Base interactions energy: -607.294 where: short stacking energy: -234.523 Base-Backbone interact. energy: -1.829 local terms energy: -281.483115 where: bonds (distance) C4'-P energy: -52.000 bonds (distance) P-C4' energy: -60.475 flat angles C4'-P-C4' energy: -57.888 flat angles P-C4'-P energy: -41.901 tors. eta vs tors. theta energy: -69.219 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -822.659411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.659411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.229132 (E_RNA) where: Base-Base interactions energy: -551.047 where: short stacking energy: -221.005 Base-Backbone interact. energy: -2.884 local terms energy: -269.297986 where: bonds (distance) C4'-P energy: -55.368 bonds (distance) P-C4' energy: -51.973 flat angles C4'-P-C4' energy: -60.334 flat angles P-C4'-P energy: -40.266 tors. eta vs tors. theta energy: -61.356 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -766.336904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.336904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.327083 (E_RNA) where: Base-Base interactions energy: -505.491 where: short stacking energy: -203.773 Base-Backbone interact. energy: -0.358 local terms energy: -262.477855 where: bonds (distance) C4'-P energy: -53.662 bonds (distance) P-C4' energy: -52.566 flat angles C4'-P-C4' energy: -60.412 flat angles P-C4'-P energy: -44.307 tors. eta vs tors. theta energy: -51.531 Dist. restrs. and SS energy: 1.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -719.003167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.003167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.766335 (E_RNA) where: Base-Base interactions energy: -502.495 where: short stacking energy: -194.280 Base-Backbone interact. energy: -0.786 local terms energy: -217.485153 where: bonds (distance) C4'-P energy: -39.044 bonds (distance) P-C4' energy: -48.734 flat angles C4'-P-C4' energy: -52.404 flat angles P-C4'-P energy: -32.366 tors. eta vs tors. theta energy: -44.938 Dist. restrs. and SS energy: 1.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -1102.367769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.367769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.340974 (E_RNA) where: Base-Base interactions energy: -759.343 where: short stacking energy: -315.452 Base-Backbone interact. energy: -1.000 local terms energy: -342.998406 where: bonds (distance) C4'-P energy: -63.877 bonds (distance) P-C4' energy: -63.198 flat angles C4'-P-C4' energy: -70.502 flat angles P-C4'-P energy: -47.912 tors. eta vs tors. theta energy: -97.510 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -1055.156105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.156105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.970098 (E_RNA) where: Base-Base interactions energy: -721.107 where: short stacking energy: -307.167 Base-Backbone interact. energy: -0.026 local terms energy: -335.837194 where: bonds (distance) C4'-P energy: -56.030 bonds (distance) P-C4' energy: -63.676 flat angles C4'-P-C4' energy: -66.954 flat angles P-C4'-P energy: -58.213 tors. eta vs tors. theta energy: -90.964 Dist. restrs. and SS energy: 1.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -1035.160452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.160452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.140784 (E_RNA) where: Base-Base interactions energy: -710.590 where: short stacking energy: -285.769 Base-Backbone interact. energy: -0.772 local terms energy: -324.778074 where: bonds (distance) C4'-P energy: -72.654 bonds (distance) P-C4' energy: -61.079 flat angles C4'-P-C4' energy: -59.084 flat angles P-C4'-P energy: -45.548 tors. eta vs tors. theta energy: -86.414 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -1015.750741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.750741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.276454 (E_RNA) where: Base-Base interactions energy: -705.983 where: short stacking energy: -317.853 Base-Backbone interact. energy: -1.346 local terms energy: -309.947357 where: bonds (distance) C4'-P energy: -43.416 bonds (distance) P-C4' energy: -61.363 flat angles C4'-P-C4' energy: -68.895 flat angles P-C4'-P energy: -46.696 tors. eta vs tors. theta energy: -89.577 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -954.031525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.031525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.058424 (E_RNA) where: Base-Base interactions energy: -664.672 where: short stacking energy: -273.578 Base-Backbone interact. energy: -1.077 local terms energy: -290.309175 where: bonds (distance) C4'-P energy: -64.866 bonds (distance) P-C4' energy: -47.964 flat angles C4'-P-C4' energy: -68.989 flat angles P-C4'-P energy: -32.012 tors. eta vs tors. theta energy: -76.478 Dist. restrs. and SS energy: 2.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -918.412569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.412569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.147872 (E_RNA) where: Base-Base interactions energy: -625.446 where: short stacking energy: -264.829 Base-Backbone interact. energy: 0.257 local terms energy: -293.958835 where: bonds (distance) C4'-P energy: -58.190 bonds (distance) P-C4' energy: -55.373 flat angles C4'-P-C4' energy: -64.029 flat angles P-C4'-P energy: -41.376 tors. eta vs tors. theta energy: -74.991 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -869.952618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.952618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.958292 (E_RNA) where: Base-Base interactions energy: -602.014 where: short stacking energy: -236.820 Base-Backbone interact. energy: -0.004 local terms energy: -268.939938 where: bonds (distance) C4'-P energy: -52.049 bonds (distance) P-C4' energy: -51.029 flat angles C4'-P-C4' energy: -65.285 flat angles P-C4'-P energy: -32.843 tors. eta vs tors. theta energy: -67.734 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -787.520140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.520140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.951091 (E_RNA) where: Base-Base interactions energy: -535.843 where: short stacking energy: -209.233 Base-Backbone interact. energy: -0.625 local terms energy: -252.483377 where: bonds (distance) C4'-P energy: -49.674 bonds (distance) P-C4' energy: -55.444 flat angles C4'-P-C4' energy: -74.127 flat angles P-C4'-P energy: -31.185 tors. eta vs tors. theta energy: -42.053 Dist. restrs. and SS energy: 1.431 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -764.970490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.970490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.487726 (E_RNA) where: Base-Base interactions energy: -516.763 where: short stacking energy: -223.516 Base-Backbone interact. energy: -0.317 local terms energy: -249.408124 where: bonds (distance) C4'-P energy: -33.765 bonds (distance) P-C4' energy: -55.330 flat angles C4'-P-C4' energy: -55.010 flat angles P-C4'-P energy: -40.001 tors. eta vs tors. theta energy: -65.302 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -749.048050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.048050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.009507 (E_RNA) where: Base-Base interactions energy: -518.328 where: short stacking energy: -212.842 Base-Backbone interact. energy: -0.777 local terms energy: -230.904029 where: bonds (distance) C4'-P energy: -46.659 bonds (distance) P-C4' energy: -47.142 flat angles C4'-P-C4' energy: -54.881 flat angles P-C4'-P energy: -32.189 tors. eta vs tors. theta energy: -50.034 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -1102.842751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.842751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.082471 (E_RNA) where: Base-Base interactions energy: -742.397 where: short stacking energy: -329.871 Base-Backbone interact. energy: -0.175 local terms energy: -361.509865 where: bonds (distance) C4'-P energy: -63.642 bonds (distance) P-C4' energy: -71.006 flat angles C4'-P-C4' energy: -76.005 flat angles P-C4'-P energy: -48.195 tors. eta vs tors. theta energy: -102.662 Dist. restrs. and SS energy: 1.240 (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: 1 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -1084.426592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.426592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.845190 (E_RNA) where: Base-Base interactions energy: -737.261 where: short stacking energy: -302.887 Base-Backbone interact. energy: -0.681 local terms energy: -347.902677 where: bonds (distance) C4'-P energy: -57.917 bonds (distance) P-C4' energy: -66.755 flat angles C4'-P-C4' energy: -73.909 flat angles P-C4'-P energy: -54.931 tors. eta vs tors. theta energy: -94.390 Dist. restrs. and SS energy: 1.419 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -1026.486310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.486310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.238300 (E_RNA) where: Base-Base interactions energy: -704.579 where: short stacking energy: -293.941 Base-Backbone interact. energy: -2.422 local terms energy: -320.236937 where: bonds (distance) C4'-P energy: -62.637 bonds (distance) P-C4' energy: -42.012 flat angles C4'-P-C4' energy: -81.230 flat angles P-C4'-P energy: -49.620 tors. eta vs tors. theta energy: -84.738 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -1018.986124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.986124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.258924 (E_RNA) where: Base-Base interactions energy: -689.121 where: short stacking energy: -288.903 Base-Backbone interact. energy: -0.678 local terms energy: -331.459607 where: bonds (distance) C4'-P energy: -57.281 bonds (distance) P-C4' energy: -60.140 flat angles C4'-P-C4' energy: -73.302 flat angles P-C4'-P energy: -49.796 tors. eta vs tors. theta energy: -90.940 Dist. restrs. and SS energy: 2.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -935.555915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.555915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.890745 (E_RNA) where: Base-Base interactions energy: -649.342 where: short stacking energy: -259.588 Base-Backbone interact. energy: -1.060 local terms energy: -285.489221 where: bonds (distance) C4'-P energy: -63.119 bonds (distance) P-C4' energy: -49.349 flat angles C4'-P-C4' energy: -57.685 flat angles P-C4'-P energy: -43.397 tors. eta vs tors. theta energy: -71.939 Dist. restrs. and SS energy: 0.335 (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: 8 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -904.232137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.232137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.370913 (E_RNA) where: Base-Base interactions energy: -623.289 where: short stacking energy: -254.226 Base-Backbone interact. energy: -0.873 local terms energy: -281.209019 where: bonds (distance) C4'-P energy: -52.434 bonds (distance) P-C4' energy: -47.138 flat angles C4'-P-C4' energy: -66.407 flat angles P-C4'-P energy: -47.478 tors. eta vs tors. theta energy: -67.751 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -838.283533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.283533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.443955 (E_RNA) where: Base-Base interactions energy: -570.246 where: short stacking energy: -238.266 Base-Backbone interact. energy: 0.084 local terms energy: -269.281967 where: bonds (distance) C4'-P energy: -55.087 bonds (distance) P-C4' energy: -57.056 flat angles C4'-P-C4' energy: -55.455 flat angles P-C4'-P energy: -43.804 tors. eta vs tors. theta energy: -57.881 Dist. restrs. and SS energy: 1.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -786.749443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.749443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.452260 (E_RNA) where: Base-Base interactions energy: -525.475 where: short stacking energy: -223.994 Base-Backbone interact. energy: -0.681 local terms energy: -261.296338 where: bonds (distance) C4'-P energy: -69.644 bonds (distance) P-C4' energy: -47.733 flat angles C4'-P-C4' energy: -62.816 flat angles P-C4'-P energy: -22.303 tors. eta vs tors. theta energy: -58.801 Dist. restrs. and SS energy: 0.703 (S_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: 62 Temperature: 1.300000 Total energy: -772.783227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.783227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.316912 (E_RNA) where: Base-Base interactions energy: -518.221 where: short stacking energy: -221.332 Base-Backbone interact. energy: -0.939 local terms energy: -255.156621 where: bonds (distance) C4'-P energy: -48.909 bonds (distance) P-C4' energy: -51.420 flat angles C4'-P-C4' energy: -61.625 flat angles P-C4'-P energy: -32.891 tors. eta vs tors. theta energy: -60.311 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -719.795014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.795014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.809819 (E_RNA) where: Base-Base interactions energy: -478.198 where: short stacking energy: -193.400 Base-Backbone interact. energy: -1.914 local terms energy: -241.697816 where: bonds (distance) C4'-P energy: -50.735 bonds (distance) P-C4' energy: -42.564 flat angles C4'-P-C4' energy: -63.477 flat angles P-C4'-P energy: -41.176 tors. eta vs tors. theta energy: -43.746 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -1081.189463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.189463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.915257 (E_RNA) where: Base-Base interactions energy: -739.620 where: short stacking energy: -328.991 Base-Backbone interact. energy: -0.243 local terms energy: -342.053015 where: bonds (distance) C4'-P energy: -66.215 bonds (distance) P-C4' energy: -64.254 flat angles C4'-P-C4' energy: -72.929 flat angles P-C4'-P energy: -43.993 tors. eta vs tors. theta energy: -94.663 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -1057.157042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.157042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.851933 (E_RNA) where: Base-Base interactions energy: -734.998 where: short stacking energy: -304.361 Base-Backbone interact. energy: 3.677 local terms energy: -327.530399 where: bonds (distance) C4'-P energy: -55.706 bonds (distance) P-C4' energy: -68.502 flat angles C4'-P-C4' energy: -76.005 flat angles P-C4'-P energy: -33.462 tors. eta vs tors. theta energy: -93.857 Dist. restrs. and SS energy: 1.695 (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: 1 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -1023.115612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.115612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.785411 (E_RNA) where: Base-Base interactions energy: -700.808 where: short stacking energy: -291.178 Base-Backbone interact. energy: 3.254 local terms energy: -328.231130 where: bonds (distance) C4'-P energy: -59.170 bonds (distance) P-C4' energy: -60.580 flat angles C4'-P-C4' energy: -66.107 flat angles P-C4'-P energy: -51.134 tors. eta vs tors. theta energy: -91.241 Dist. restrs. and SS energy: 2.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -1001.862035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.862035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.105779 (E_RNA) where: Base-Base interactions energy: -680.598 where: short stacking energy: -278.349 Base-Backbone interact. energy: -1.605 local terms energy: -320.902327 where: bonds (distance) C4'-P energy: -57.145 bonds (distance) P-C4' energy: -65.555 flat angles C4'-P-C4' energy: -56.854 flat angles P-C4'-P energy: -55.066 tors. eta vs tors. theta energy: -86.283 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -1022.125088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.125088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.559416 (E_RNA) where: Base-Base interactions energy: -700.540 where: short stacking energy: -292.427 Base-Backbone interact. energy: -0.558 local terms energy: -322.461795 where: bonds (distance) C4'-P energy: -56.655 bonds (distance) P-C4' energy: -60.370 flat angles C4'-P-C4' energy: -65.562 flat angles P-C4'-P energy: -49.845 tors. eta vs tors. theta energy: -90.030 Dist. restrs. and SS energy: 1.434 (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: 7 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -907.950383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.950383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.553188 (E_RNA) where: Base-Base interactions energy: -620.790 where: short stacking energy: -261.513 Base-Backbone interact. energy: 1.315 local terms energy: -289.078428 where: bonds (distance) C4'-P energy: -60.301 bonds (distance) P-C4' energy: -52.518 flat angles C4'-P-C4' energy: -59.790 flat angles P-C4'-P energy: -36.578 tors. eta vs tors. theta energy: -79.891 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -841.776958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.776958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.876812 (E_RNA) where: Base-Base interactions energy: -570.302 where: short stacking energy: -254.165 Base-Backbone interact. energy: 0.036 local terms energy: -272.610640 where: bonds (distance) C4'-P energy: -50.191 bonds (distance) P-C4' energy: -57.367 flat angles C4'-P-C4' energy: -57.759 flat angles P-C4'-P energy: -35.427 tors. eta vs tors. theta energy: -71.866 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -822.870866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.870866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.430345 (E_RNA) where: Base-Base interactions energy: -549.224 where: short stacking energy: -237.607 Base-Backbone interact. energy: 1.895 local terms energy: -277.101474 where: bonds (distance) C4'-P energy: -53.486 bonds (distance) P-C4' energy: -49.467 flat angles C4'-P-C4' energy: -60.325 flat angles P-C4'-P energy: -44.718 tors. eta vs tors. theta energy: -69.106 Dist. restrs. and SS energy: 1.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -768.438865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.438865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.492383 (E_RNA) where: Base-Base interactions energy: -524.801 where: short stacking energy: -206.415 Base-Backbone interact. energy: 1.119 local terms energy: -245.810276 where: bonds (distance) C4'-P energy: -47.124 bonds (distance) P-C4' energy: -59.578 flat angles C4'-P-C4' energy: -43.258 flat angles P-C4'-P energy: -42.615 tors. eta vs tors. theta energy: -53.235 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -712.336218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.336218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.799943 (E_RNA) where: Base-Base interactions energy: -487.400 where: short stacking energy: -193.107 Base-Backbone interact. energy: -0.824 local terms energy: -229.575795 where: bonds (distance) C4'-P energy: -44.429 bonds (distance) P-C4' energy: -48.619 flat angles C4'-P-C4' energy: -54.960 flat angles P-C4'-P energy: -31.711 tors. eta vs tors. theta energy: -49.857 Dist. restrs. and SS energy: 5.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -1082.994773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.994773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.091524 (E_RNA) where: Base-Base interactions energy: -724.715 where: short stacking energy: -326.910 Base-Backbone interact. energy: -2.007 local terms energy: -357.369476 where: bonds (distance) C4'-P energy: -69.907 bonds (distance) P-C4' energy: -61.503 flat angles C4'-P-C4' energy: -74.812 flat angles P-C4'-P energy: -52.239 tors. eta vs tors. theta energy: -98.909 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -1058.316323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.316323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.510040 (E_RNA) where: Base-Base interactions energy: -731.599 where: short stacking energy: -304.048 Base-Backbone interact. energy: -1.086 local terms energy: -326.825380 where: bonds (distance) C4'-P energy: -58.714 bonds (distance) P-C4' energy: -60.029 flat angles C4'-P-C4' energy: -68.866 flat angles P-C4'-P energy: -44.960 tors. eta vs tors. theta energy: -94.257 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -1025.375365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.375365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.736517 (E_RNA) where: Base-Base interactions energy: -699.771 where: short stacking energy: -282.146 Base-Backbone interact. energy: -1.371 local terms energy: -325.593853 where: bonds (distance) C4'-P energy: -65.364 bonds (distance) P-C4' energy: -55.484 flat angles C4'-P-C4' energy: -69.449 flat angles P-C4'-P energy: -42.988 tors. eta vs tors. theta energy: -92.308 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -1005.076071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.076071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.846684 (E_RNA) where: Base-Base interactions energy: -678.238 where: short stacking energy: -295.943 Base-Backbone interact. energy: -1.859 local terms energy: -325.749250 where: bonds (distance) C4'-P energy: -64.320 bonds (distance) P-C4' energy: -58.106 flat angles C4'-P-C4' energy: -72.066 flat angles P-C4'-P energy: -38.671 tors. eta vs tors. theta energy: -92.585 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -1005.641280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.641280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.962498 (E_RNA) where: Base-Base interactions energy: -700.139 where: short stacking energy: -288.842 Base-Backbone interact. energy: 0.721 local terms energy: -307.545375 where: bonds (distance) C4'-P energy: -53.673 bonds (distance) P-C4' energy: -51.193 flat angles C4'-P-C4' energy: -69.338 flat angles P-C4'-P energy: -41.224 tors. eta vs tors. theta energy: -92.117 Dist. restrs. and SS energy: 1.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -893.266589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.266589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.106838 (E_RNA) where: Base-Base interactions energy: -607.766 where: short stacking energy: -240.630 Base-Backbone interact. energy: 2.739 local terms energy: -289.079592 where: bonds (distance) C4'-P energy: -55.888 bonds (distance) P-C4' energy: -59.185 flat angles C4'-P-C4' energy: -60.152 flat angles P-C4'-P energy: -35.919 tors. eta vs tors. theta energy: -77.936 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -829.700810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.700810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.066686 (E_RNA) where: Base-Base interactions energy: -572.598 where: short stacking energy: -222.813 Base-Backbone interact. energy: -1.786 local terms energy: -255.682295 where: bonds (distance) C4'-P energy: -52.609 bonds (distance) P-C4' energy: -60.083 flat angles C4'-P-C4' energy: -53.549 flat angles P-C4'-P energy: -37.373 tors. eta vs tors. theta energy: -52.069 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -836.802442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.802442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.471657 (E_RNA) where: Base-Base interactions energy: -566.135 where: short stacking energy: -219.297 Base-Backbone interact. energy: -0.211 local terms energy: -272.126254 where: bonds (distance) C4'-P energy: -47.483 bonds (distance) P-C4' energy: -66.949 flat angles C4'-P-C4' energy: -52.661 flat angles P-C4'-P energy: -42.087 tors. eta vs tors. theta energy: -62.947 Dist. restrs. and SS energy: 1.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -739.899286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.899286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.614113 (E_RNA) where: Base-Base interactions energy: -510.774 where: short stacking energy: -200.055 Base-Backbone interact. energy: -1.695 local terms energy: -228.145301 where: bonds (distance) C4'-P energy: -47.811 bonds (distance) P-C4' energy: -49.062 flat angles C4'-P-C4' energy: -47.862 flat angles P-C4'-P energy: -29.562 tors. eta vs tors. theta energy: -53.848 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -710.362764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.362764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.457786 (E_RNA) where: Base-Base interactions energy: -490.962 where: short stacking energy: -192.266 Base-Backbone interact. energy: 2.528 local terms energy: -223.023639 where: bonds (distance) C4'-P energy: -47.247 bonds (distance) P-C4' energy: -50.740 flat angles C4'-P-C4' energy: -55.152 flat angles P-C4'-P energy: -28.610 tors. eta vs tors. theta energy: -41.275 Dist. restrs. and SS energy: 1.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -1101.692773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.692773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.875577 (E_RNA) where: Base-Base interactions energy: -753.508 where: short stacking energy: -336.529 Base-Backbone interact. energy: -0.570 local terms energy: -349.797499 where: bonds (distance) C4'-P energy: -61.236 bonds (distance) P-C4' energy: -62.491 flat angles C4'-P-C4' energy: -73.699 flat angles P-C4'-P energy: -53.908 tors. eta vs tors. theta energy: -98.464 Dist. restrs. and SS energy: 2.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -1057.294568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.294568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.417133 (E_RNA) where: Base-Base interactions energy: -728.694 where: short stacking energy: -290.458 Base-Backbone interact. energy: -1.948 local terms energy: -327.774938 where: bonds (distance) C4'-P energy: -55.300 bonds (distance) P-C4' energy: -65.881 flat angles C4'-P-C4' energy: -72.590 flat angles P-C4'-P energy: -46.278 tors. eta vs tors. theta energy: -87.726 Dist. restrs. and SS energy: 1.123 (S_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: 65 Temperature: 1.000000 Total energy: -1015.688615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.688615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.935226 (E_RNA) where: Base-Base interactions energy: -703.282 where: short stacking energy: -297.779 Base-Backbone interact. energy: 1.142 local terms energy: -314.795203 where: bonds (distance) C4'-P energy: -57.779 bonds (distance) P-C4' energy: -61.943 flat angles C4'-P-C4' energy: -67.868 flat angles P-C4'-P energy: -35.896 tors. eta vs tors. theta energy: -91.309 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -1000.255818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.255818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.076870 (E_RNA) where: Base-Base interactions energy: -687.992 where: short stacking energy: -298.519 Base-Backbone interact. energy: -0.549 local terms energy: -312.536124 where: bonds (distance) C4'-P energy: -56.335 bonds (distance) P-C4' energy: -59.334 flat angles C4'-P-C4' energy: -62.931 flat angles P-C4'-P energy: -46.760 tors. eta vs tors. theta energy: -87.177 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -984.718741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.718741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.718018 (E_RNA) where: Base-Base interactions energy: -675.002 where: short stacking energy: -282.086 Base-Backbone interact. energy: 0.164 local terms energy: -310.880047 where: bonds (distance) C4'-P energy: -61.316 bonds (distance) P-C4' energy: -46.412 flat angles C4'-P-C4' energy: -72.697 flat angles P-C4'-P energy: -39.717 tors. eta vs tors. theta energy: -90.739 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -894.648311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.648311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.943988 (E_RNA) where: Base-Base interactions energy: -604.421 where: short stacking energy: -253.823 Base-Backbone interact. energy: -1.751 local terms energy: -288.771670 where: bonds (distance) C4'-P energy: -58.207 bonds (distance) P-C4' energy: -53.068 flat angles C4'-P-C4' energy: -62.281 flat angles P-C4'-P energy: -44.581 tors. eta vs tors. theta energy: -70.634 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -849.737013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.737013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.323663 (E_RNA) where: Base-Base interactions energy: -569.241 where: short stacking energy: -246.931 Base-Backbone interact. energy: -0.547 local terms energy: -281.535990 where: bonds (distance) C4'-P energy: -42.203 bonds (distance) P-C4' energy: -46.260 flat angles C4'-P-C4' energy: -73.865 flat angles P-C4'-P energy: -40.184 tors. eta vs tors. theta energy: -79.023 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -803.057840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.057840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.729299 (E_RNA) where: Base-Base interactions energy: -549.778 where: short stacking energy: -221.479 Base-Backbone interact. energy: 0.550 local terms energy: -255.502270 where: bonds (distance) C4'-P energy: -45.399 bonds (distance) P-C4' energy: -55.923 flat angles C4'-P-C4' energy: -61.298 flat angles P-C4'-P energy: -32.471 tors. eta vs tors. theta energy: -60.412 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -781.471983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.471983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.623593 (E_RNA) where: Base-Base interactions energy: -530.275 where: short stacking energy: -218.495 Base-Backbone interact. energy: -0.944 local terms energy: -252.404425 where: bonds (distance) C4'-P energy: -45.926 bonds (distance) P-C4' energy: -46.444 flat angles C4'-P-C4' energy: -54.231 flat angles P-C4'-P energy: -51.517 tors. eta vs tors. theta energy: -54.287 Dist. restrs. and SS energy: 2.152 (S_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: 65 Temperature: 1.350000 Total energy: -761.889967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.889967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.164348 (E_RNA) where: Base-Base interactions energy: -523.505 where: short stacking energy: -213.463 Base-Backbone interact. energy: 2.041 local terms energy: -244.700427 where: bonds (distance) C4'-P energy: -50.660 bonds (distance) P-C4' energy: -50.935 flat angles C4'-P-C4' energy: -51.358 flat angles P-C4'-P energy: -30.711 tors. eta vs tors. theta energy: -61.037 Dist. restrs. and SS energy: 4.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -1101.751766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.751766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.329189 (E_RNA) where: Base-Base interactions energy: -754.684 where: short stacking energy: -312.928 Base-Backbone interact. energy: -0.036 local terms energy: -348.608972 where: bonds (distance) C4'-P energy: -63.021 bonds (distance) P-C4' energy: -65.329 flat angles C4'-P-C4' energy: -74.049 flat angles P-C4'-P energy: -47.556 tors. eta vs tors. theta energy: -98.654 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -1072.582245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.582245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.470964 (E_RNA) where: Base-Base interactions energy: -739.526 where: short stacking energy: -303.113 Base-Backbone interact. energy: -0.871 local terms energy: -333.073719 where: bonds (distance) C4'-P energy: -64.063 bonds (distance) P-C4' energy: -68.673 flat angles C4'-P-C4' energy: -69.210 flat angles P-C4'-P energy: -45.359 tors. eta vs tors. theta energy: -85.769 Dist. restrs. and SS energy: 0.889 (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: 9 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -1012.567692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.567692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.200109 (E_RNA) where: Base-Base interactions energy: -697.602 where: short stacking energy: -269.809 Base-Backbone interact. energy: -0.682 local terms energy: -314.915922 where: bonds (distance) C4'-P energy: -64.024 bonds (distance) P-C4' energy: -68.085 flat angles C4'-P-C4' energy: -61.516 flat angles P-C4'-P energy: -43.919 tors. eta vs tors. theta energy: -77.372 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -1018.598423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.598423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.280503 (E_RNA) where: Base-Base interactions energy: -707.458 where: short stacking energy: -283.136 Base-Backbone interact. energy: -1.747 local terms energy: -311.075539 where: bonds (distance) C4'-P energy: -50.063 bonds (distance) P-C4' energy: -60.138 flat angles C4'-P-C4' energy: -73.029 flat angles P-C4'-P energy: -39.310 tors. eta vs tors. theta energy: -88.536 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -987.840827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.840827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.131449 (E_RNA) where: Base-Base interactions energy: -690.419 where: short stacking energy: -289.607 Base-Backbone interact. energy: -1.212 local terms energy: -297.500063 where: bonds (distance) C4'-P energy: -48.739 bonds (distance) P-C4' energy: -57.999 flat angles C4'-P-C4' energy: -70.249 flat angles P-C4'-P energy: -37.604 tors. eta vs tors. theta energy: -82.910 Dist. restrs. and SS energy: 1.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -912.708653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.708653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.338763 (E_RNA) where: Base-Base interactions energy: -625.420 where: short stacking energy: -257.934 Base-Backbone interact. energy: -0.124 local terms energy: -288.794245 where: bonds (distance) C4'-P energy: -54.881 bonds (distance) P-C4' energy: -56.027 flat angles C4'-P-C4' energy: -58.955 flat angles P-C4'-P energy: -43.117 tors. eta vs tors. theta energy: -75.813 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -867.859408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.859408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.605767 (E_RNA) where: Base-Base interactions energy: -575.867 where: short stacking energy: -233.876 Base-Backbone interact. energy: -2.102 local terms energy: -291.636293 where: bonds (distance) C4'-P energy: -64.940 bonds (distance) P-C4' energy: -56.174 flat angles C4'-P-C4' energy: -66.196 flat angles P-C4'-P energy: -36.865 tors. eta vs tors. theta energy: -67.462 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -812.493045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.493045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.014743 (E_RNA) where: Base-Base interactions energy: -548.028 where: short stacking energy: -224.866 Base-Backbone interact. energy: -0.594 local terms energy: -265.393003 where: bonds (distance) C4'-P energy: -57.496 bonds (distance) P-C4' energy: -50.799 flat angles C4'-P-C4' energy: -60.368 flat angles P-C4'-P energy: -40.378 tors. eta vs tors. theta energy: -56.352 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -800.659189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.659189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.438813 (E_RNA) where: Base-Base interactions energy: -560.857 where: short stacking energy: -229.484 Base-Backbone interact. energy: -0.316 local terms energy: -240.264974 where: bonds (distance) C4'-P energy: -56.465 bonds (distance) P-C4' energy: -40.341 flat angles C4'-P-C4' energy: -61.911 flat angles P-C4'-P energy: -26.976 tors. eta vs tors. theta energy: -54.572 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -731.088720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.088720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.262410 (E_RNA) where: Base-Base interactions energy: -496.850 where: short stacking energy: -214.973 Base-Backbone interact. energy: -0.492 local terms energy: -234.920566 where: bonds (distance) C4'-P energy: -57.722 bonds (distance) P-C4' energy: -45.179 flat angles C4'-P-C4' energy: -56.299 flat angles P-C4'-P energy: -26.757 tors. eta vs tors. theta energy: -48.964 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -1108.129087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.129087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.295276 (E_RNA) where: Base-Base interactions energy: -750.728 where: short stacking energy: -309.425 Base-Backbone interact. energy: 0.868 local terms energy: -359.434942 where: bonds (distance) C4'-P energy: -70.665 bonds (distance) P-C4' energy: -69.940 flat angles C4'-P-C4' energy: -71.033 flat angles P-C4'-P energy: -44.568 tors. eta vs tors. theta energy: -103.229 Dist. restrs. and SS energy: 1.166 (S_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: 67 Temperature: 0.950000 Total energy: -1067.206776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.206776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.165201 (E_RNA) where: Base-Base interactions energy: -727.650 where: short stacking energy: -301.700 Base-Backbone interact. energy: 0.232 local terms energy: -340.747435 where: bonds (distance) C4'-P energy: -64.140 bonds (distance) P-C4' energy: -54.464 flat angles C4'-P-C4' energy: -79.262 flat angles P-C4'-P energy: -56.769 tors. eta vs tors. theta energy: -86.113 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -1051.132120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.132120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.643546 (E_RNA) where: Base-Base interactions energy: -723.159 where: short stacking energy: -299.732 Base-Backbone interact. energy: -0.136 local terms energy: -329.348876 where: bonds (distance) C4'-P energy: -62.240 bonds (distance) P-C4' energy: -61.402 flat angles C4'-P-C4' energy: -68.350 flat angles P-C4'-P energy: -44.348 tors. eta vs tors. theta energy: -93.009 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -990.964883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.964883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.655647 (E_RNA) where: Base-Base interactions energy: -684.753 where: short stacking energy: -285.468 Base-Backbone interact. energy: -0.918 local terms energy: -305.984644 where: bonds (distance) C4'-P energy: -48.650 bonds (distance) P-C4' energy: -58.569 flat angles C4'-P-C4' energy: -63.387 flat angles P-C4'-P energy: -48.647 tors. eta vs tors. theta energy: -86.731 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -956.244942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.244942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.022220 (E_RNA) where: Base-Base interactions energy: -637.581 where: short stacking energy: -271.476 Base-Backbone interact. energy: 0.976 local terms energy: -320.417383 where: bonds (distance) C4'-P energy: -65.023 bonds (distance) P-C4' energy: -55.636 flat angles C4'-P-C4' energy: -66.824 flat angles P-C4'-P energy: -49.124 tors. eta vs tors. theta energy: -83.810 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -892.343276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.343276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.042538 (E_RNA) where: Base-Base interactions energy: -613.696 where: short stacking energy: -251.793 Base-Backbone interact. energy: 0.563 local terms energy: -280.909383 where: bonds (distance) C4'-P energy: -60.590 bonds (distance) P-C4' energy: -52.922 flat angles C4'-P-C4' energy: -58.400 flat angles P-C4'-P energy: -34.593 tors. eta vs tors. theta energy: -74.404 Dist. restrs. and SS energy: 1.699 (S_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: -865.036826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.036826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.224941 (E_RNA) where: Base-Base interactions energy: -608.453 where: short stacking energy: -258.661 Base-Backbone interact. energy: -1.235 local terms energy: -256.536371 where: bonds (distance) C4'-P energy: -44.740 bonds (distance) P-C4' energy: -42.987 flat angles C4'-P-C4' energy: -62.943 flat angles P-C4'-P energy: -34.235 tors. eta vs tors. theta energy: -71.631 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -815.354864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.354864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.152562 (E_RNA) where: Base-Base interactions energy: -582.478 where: short stacking energy: -234.368 Base-Backbone interact. energy: -1.327 local terms energy: -233.348133 where: bonds (distance) C4'-P energy: -43.736 bonds (distance) P-C4' energy: -55.113 flat angles C4'-P-C4' energy: -53.935 flat angles P-C4'-P energy: -19.494 tors. eta vs tors. theta energy: -61.070 Dist. restrs. and SS energy: 1.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -770.778901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.778901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.628818 (E_RNA) where: Base-Base interactions energy: -533.218 where: short stacking energy: -206.456 Base-Backbone interact. energy: 5.446 local terms energy: -243.857386 where: bonds (distance) C4'-P energy: -46.696 bonds (distance) P-C4' energy: -62.672 flat angles C4'-P-C4' energy: -44.856 flat angles P-C4'-P energy: -38.689 tors. eta vs tors. theta energy: -50.945 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -726.624875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.624875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.502733 (E_RNA) where: Base-Base interactions energy: -504.014 where: short stacking energy: -210.940 Base-Backbone interact. energy: -0.058 local terms energy: -223.431117 where: bonds (distance) C4'-P energy: -40.347 bonds (distance) P-C4' energy: -46.771 flat angles C4'-P-C4' energy: -48.192 flat angles P-C4'-P energy: -34.464 tors. eta vs tors. theta energy: -53.658 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -1088.543460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.543460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.184099 (E_RNA) where: Base-Base interactions energy: -750.093 where: short stacking energy: -317.015 Base-Backbone interact. energy: -2.631 local terms energy: -336.459848 where: bonds (distance) C4'-P energy: -57.968 bonds (distance) P-C4' energy: -63.370 flat angles C4'-P-C4' energy: -66.845 flat angles P-C4'-P energy: -48.706 tors. eta vs tors. theta energy: -99.572 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -1061.602705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.602705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.953740 (E_RNA) where: Base-Base interactions energy: -727.296 where: short stacking energy: -289.857 Base-Backbone interact. energy: -2.646 local terms energy: -333.012098 where: bonds (distance) C4'-P energy: -60.004 bonds (distance) P-C4' energy: -68.081 flat angles C4'-P-C4' energy: -79.318 flat angles P-C4'-P energy: -36.523 tors. eta vs tors. theta energy: -89.087 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -1036.741953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.741953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.059110 (E_RNA) where: Base-Base interactions energy: -720.396 where: short stacking energy: -305.170 Base-Backbone interact. energy: 0.249 local terms energy: -317.912156 where: bonds (distance) C4'-P energy: -55.036 bonds (distance) P-C4' energy: -63.574 flat angles C4'-P-C4' energy: -66.124 flat angles P-C4'-P energy: -46.662 tors. eta vs tors. theta energy: -86.516 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -1015.284364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.284364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.088664 (E_RNA) where: Base-Base interactions energy: -703.142 where: short stacking energy: -293.455 Base-Backbone interact. energy: -0.794 local terms energy: -312.151837 where: bonds (distance) C4'-P energy: -52.023 bonds (distance) P-C4' energy: -52.868 flat angles C4'-P-C4' energy: -73.410 flat angles P-C4'-P energy: -46.637 tors. eta vs tors. theta energy: -87.214 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -951.801306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.801306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.604751 (E_RNA) where: Base-Base interactions energy: -641.569 where: short stacking energy: -257.026 Base-Backbone interact. energy: -0.085 local terms energy: -310.950491 where: bonds (distance) C4'-P energy: -55.157 bonds (distance) P-C4' energy: -52.383 flat angles C4'-P-C4' energy: -64.092 flat angles P-C4'-P energy: -53.117 tors. eta vs tors. theta energy: -86.202 Dist. restrs. and SS energy: 0.803 (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: 8 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -878.342117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.342117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.825185 (E_RNA) where: Base-Base interactions energy: -581.719 where: short stacking energy: -242.583 Base-Backbone interact. energy: -2.877 local terms energy: -294.229245 where: bonds (distance) C4'-P energy: -47.407 bonds (distance) P-C4' energy: -58.305 flat angles C4'-P-C4' energy: -67.927 flat angles P-C4'-P energy: -39.126 tors. eta vs tors. theta energy: -81.463 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -874.282169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.282169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.282175 (E_RNA) where: Base-Base interactions energy: -598.081 where: short stacking energy: -234.481 Base-Backbone interact. energy: -0.661 local terms energy: -277.539962 where: bonds (distance) C4'-P energy: -48.579 bonds (distance) P-C4' energy: -51.750 flat angles C4'-P-C4' energy: -65.792 flat angles P-C4'-P energy: -39.281 tors. eta vs tors. theta energy: -72.139 Dist. restrs. and SS energy: 2.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -804.269247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.269247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.472743 (E_RNA) where: Base-Base interactions energy: -543.137 where: short stacking energy: -214.305 Base-Backbone interact. energy: -0.610 local terms energy: -262.726004 where: bonds (distance) C4'-P energy: -45.551 bonds (distance) P-C4' energy: -55.524 flat angles C4'-P-C4' energy: -62.732 flat angles P-C4'-P energy: -40.875 tors. eta vs tors. theta energy: -58.044 Dist. restrs. and SS energy: 2.203 (S_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: 68 Temperature: 1.300000 Total energy: -781.056623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.056623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.983495 (E_RNA) where: Base-Base interactions energy: -513.578 where: short stacking energy: -199.221 Base-Backbone interact. energy: -0.757 local terms energy: -267.648628 where: bonds (distance) C4'-P energy: -54.685 bonds (distance) P-C4' energy: -60.996 flat angles C4'-P-C4' energy: -66.241 flat angles P-C4'-P energy: -36.250 tors. eta vs tors. theta energy: -49.477 Dist. restrs. and SS energy: 0.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -757.503326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.503326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.812666 (E_RNA) where: Base-Base interactions energy: -519.607 where: short stacking energy: -204.252 Base-Backbone interact. energy: -0.717 local terms energy: -238.489106 where: bonds (distance) C4'-P energy: -43.563 bonds (distance) P-C4' energy: -45.118 flat angles C4'-P-C4' energy: -56.303 flat angles P-C4'-P energy: -35.960 tors. eta vs tors. theta energy: -57.546 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -1084.444419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.444419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.703719 (E_RNA) where: Base-Base interactions energy: -731.013 where: short stacking energy: -298.093 Base-Backbone interact. energy: -1.717 local terms energy: -352.973765 where: bonds (distance) C4'-P energy: -69.492 bonds (distance) P-C4' energy: -67.374 flat angles C4'-P-C4' energy: -71.110 flat angles P-C4'-P energy: -51.875 tors. eta vs tors. theta energy: -93.123 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -1060.731581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.731581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.648159 (E_RNA) where: Base-Base interactions energy: -733.995 where: short stacking energy: -305.570 Base-Backbone interact. energy: -0.662 local terms energy: -326.991244 where: bonds (distance) C4'-P energy: -55.521 bonds (distance) P-C4' energy: -56.158 flat angles C4'-P-C4' energy: -70.571 flat angles P-C4'-P energy: -46.097 tors. eta vs tors. theta energy: -98.644 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -1020.744482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.744482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.951515 (E_RNA) where: Base-Base interactions energy: -700.474 where: short stacking energy: -291.722 Base-Backbone interact. energy: -1.051 local terms energy: -320.426840 where: bonds (distance) C4'-P energy: -61.437 bonds (distance) P-C4' energy: -63.284 flat angles C4'-P-C4' energy: -59.577 flat angles P-C4'-P energy: -46.149 tors. eta vs tors. theta energy: -89.979 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 69 Temperature: 1.050000 Total energy: -1003.908944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.908944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.540176 (E_RNA) where: Base-Base interactions energy: -692.879 where: short stacking energy: -305.942 Base-Backbone interact. energy: -0.746 local terms energy: -310.915242 where: bonds (distance) C4'-P energy: -47.989 bonds (distance) P-C4' energy: -53.167 flat angles C4'-P-C4' energy: -74.828 flat angles P-C4'-P energy: -39.018 tors. eta vs tors. theta energy: -95.913 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -983.817303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.817303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.713903 (E_RNA) where: Base-Base interactions energy: -680.024 where: short stacking energy: -280.061 Base-Backbone interact. energy: -0.872 local terms energy: -303.817810 where: bonds (distance) C4'-P energy: -57.716 bonds (distance) P-C4' energy: -64.271 flat angles C4'-P-C4' energy: -61.386 flat angles P-C4'-P energy: -38.155 tors. eta vs tors. theta energy: -82.290 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -867.921868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.921868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.422871 (E_RNA) where: Base-Base interactions energy: -601.943 where: short stacking energy: -240.086 Base-Backbone interact. energy: -1.347 local terms energy: -265.133379 where: bonds (distance) C4'-P energy: -51.242 bonds (distance) P-C4' energy: -58.031 flat angles C4'-P-C4' energy: -59.791 flat angles P-C4'-P energy: -34.244 tors. eta vs tors. theta energy: -61.826 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -885.490858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.490858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.197154 (E_RNA) where: Base-Base interactions energy: -612.526 where: short stacking energy: -241.950 Base-Backbone interact. energy: -1.240 local terms energy: -273.430529 where: bonds (distance) C4'-P energy: -52.282 bonds (distance) P-C4' energy: -55.080 flat angles C4'-P-C4' energy: -55.023 flat angles P-C4'-P energy: -35.491 tors. eta vs tors. theta energy: -75.555 Dist. restrs. and SS energy: 1.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -813.245674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.245674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.949374 (E_RNA) where: Base-Base interactions energy: -574.641 where: short stacking energy: -249.105 Base-Backbone interact. energy: -0.608 local terms energy: -238.700538 where: bonds (distance) C4'-P energy: -44.847 bonds (distance) P-C4' energy: -36.935 flat angles C4'-P-C4' energy: -52.923 flat angles P-C4'-P energy: -38.505 tors. eta vs tors. theta energy: -65.490 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -761.277236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.277236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.492317 (E_RNA) where: Base-Base interactions energy: -509.607 where: short stacking energy: -215.705 Base-Backbone interact. energy: -0.966 local terms energy: -251.918683 where: bonds (distance) C4'-P energy: -56.838 bonds (distance) P-C4' energy: -42.256 flat angles C4'-P-C4' energy: -52.450 flat angles P-C4'-P energy: -38.181 tors. eta vs tors. theta energy: -62.193 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -718.883356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.883356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.657300 (E_RNA) where: Base-Base interactions energy: -496.991 where: short stacking energy: -190.902 Base-Backbone interact. energy: -0.944 local terms energy: -221.722656 where: bonds (distance) C4'-P energy: -49.356 bonds (distance) P-C4' energy: -43.461 flat angles C4'-P-C4' energy: -56.662 flat angles P-C4'-P energy: -28.014 tors. eta vs tors. theta energy: -44.229 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -1082.622594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.622594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.528463 (E_RNA) where: Base-Base interactions energy: -729.313 where: short stacking energy: -322.578 Base-Backbone interact. energy: -3.779 local terms energy: -350.436342 where: bonds (distance) C4'-P energy: -57.810 bonds (distance) P-C4' energy: -65.173 flat angles C4'-P-C4' energy: -75.843 flat angles P-C4'-P energy: -52.900 tors. eta vs tors. theta energy: -98.710 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -1062.625034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.625034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.585132 (E_RNA) where: Base-Base interactions energy: -731.644 where: short stacking energy: -298.397 Base-Backbone interact. energy: 1.554 local terms energy: -333.494672 where: bonds (distance) C4'-P energy: -62.197 bonds (distance) P-C4' energy: -60.898 flat angles C4'-P-C4' energy: -74.444 flat angles P-C4'-P energy: -51.011 tors. eta vs tors. theta energy: -84.944 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -1035.345099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.345099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.031041 (E_RNA) where: Base-Base interactions energy: -709.569 where: short stacking energy: -298.516 Base-Backbone interact. energy: -1.499 local terms energy: -324.963362 where: bonds (distance) C4'-P energy: -56.011 bonds (distance) P-C4' energy: -64.316 flat angles C4'-P-C4' energy: -71.326 flat angles P-C4'-P energy: -42.159 tors. eta vs tors. theta energy: -91.151 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -993.487879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.487879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.736370 (E_RNA) where: Base-Base interactions energy: -668.916 where: short stacking energy: -280.838 Base-Backbone interact. energy: -1.170 local terms energy: -325.650086 where: bonds (distance) C4'-P energy: -64.468 bonds (distance) P-C4' energy: -64.604 flat angles C4'-P-C4' energy: -73.636 flat angles P-C4'-P energy: -37.918 tors. eta vs tors. theta energy: -85.024 Dist. restrs. and SS energy: 2.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -985.433577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.433577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.402485 (E_RNA) where: Base-Base interactions energy: -673.118 where: short stacking energy: -270.986 Base-Backbone interact. energy: 0.519 local terms energy: -313.803363 where: bonds (distance) C4'-P energy: -55.462 bonds (distance) P-C4' energy: -60.837 flat angles C4'-P-C4' energy: -71.859 flat angles P-C4'-P energy: -41.718 tors. eta vs tors. theta energy: -83.927 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -900.713768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.713768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.486378 (E_RNA) where: Base-Base interactions energy: -623.162 where: short stacking energy: -262.924 Base-Backbone interact. energy: 0.206 local terms energy: -279.530515 where: bonds (distance) C4'-P energy: -47.087 bonds (distance) P-C4' energy: -51.427 flat angles C4'-P-C4' energy: -62.187 flat angles P-C4'-P energy: -41.936 tors. eta vs tors. theta energy: -76.893 Dist. restrs. and SS energy: 1.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -891.919668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.919668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.813275 (E_RNA) where: Base-Base interactions energy: -604.702 where: short stacking energy: -238.473 Base-Backbone interact. energy: -1.782 local terms energy: -288.329164 where: bonds (distance) C4'-P energy: -60.009 bonds (distance) P-C4' energy: -52.729 flat angles C4'-P-C4' energy: -58.362 flat angles P-C4'-P energy: -43.397 tors. eta vs tors. theta energy: -73.832 Dist. restrs. and SS energy: 2.894 (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: 70 Temperature: 1.250000 Total energy: -841.321326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.321326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.051777 (E_RNA) where: Base-Base interactions energy: -579.953 where: short stacking energy: -233.997 Base-Backbone interact. energy: 1.336 local terms energy: -263.434963 where: bonds (distance) C4'-P energy: -50.713 bonds (distance) P-C4' energy: -49.990 flat angles C4'-P-C4' energy: -66.523 flat angles P-C4'-P energy: -31.216 tors. eta vs tors. theta energy: -64.993 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -751.449948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.449948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.164590 (E_RNA) where: Base-Base interactions energy: -518.120 where: short stacking energy: -225.340 Base-Backbone interact. energy: 0.509 local terms energy: -234.553724 where: bonds (distance) C4'-P energy: -57.123 bonds (distance) P-C4' energy: -49.296 flat angles C4'-P-C4' energy: -44.958 flat angles P-C4'-P energy: -34.945 tors. eta vs tors. theta energy: -48.231 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -703.020437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.020437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.028013 (E_RNA) where: Base-Base interactions energy: -492.880 where: short stacking energy: -203.263 Base-Backbone interact. energy: -0.903 local terms energy: -210.245142 where: bonds (distance) C4'-P energy: -43.523 bonds (distance) P-C4' energy: -39.185 flat angles C4'-P-C4' energy: -47.915 flat angles P-C4'-P energy: -35.077 tors. eta vs tors. theta energy: -44.546 Dist. restrs. and SS energy: 1.008 (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: 9 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -1103.658640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.658640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.082604 (E_RNA) where: Base-Base interactions energy: -756.813 where: short stacking energy: -307.861 Base-Backbone interact. energy: -0.615 local terms energy: -347.655271 where: bonds (distance) C4'-P energy: -67.723 bonds (distance) P-C4' energy: -67.222 flat angles C4'-P-C4' energy: -67.536 flat angles P-C4'-P energy: -54.704 tors. eta vs tors. theta energy: -90.470 Dist. restrs. and SS energy: 1.424 (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: 6 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -1059.358467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.358467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.540158 (E_RNA) where: Base-Base interactions energy: -727.311 where: short stacking energy: -287.035 Base-Backbone interact. energy: 0.543 local terms energy: -333.772165 where: bonds (distance) C4'-P energy: -53.544 bonds (distance) P-C4' energy: -65.796 flat angles C4'-P-C4' energy: -76.963 flat angles P-C4'-P energy: -51.975 tors. eta vs tors. theta energy: -85.493 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -1018.931920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.931920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.869211 (E_RNA) where: Base-Base interactions energy: -706.369 where: short stacking energy: -292.913 Base-Backbone interact. energy: -0.385 local terms energy: -313.114972 where: bonds (distance) C4'-P energy: -49.962 bonds (distance) P-C4' energy: -61.387 flat angles C4'-P-C4' energy: -65.770 flat angles P-C4'-P energy: -48.170 tors. eta vs tors. theta energy: -87.826 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -1014.373621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.373621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.873835 (E_RNA) where: Base-Base interactions energy: -700.736 where: short stacking energy: -293.904 Base-Backbone interact. energy: 0.732 local terms energy: -314.869812 where: bonds (distance) C4'-P energy: -53.463 bonds (distance) P-C4' energy: -56.067 flat angles C4'-P-C4' energy: -70.287 flat angles P-C4'-P energy: -47.896 tors. eta vs tors. theta energy: -87.157 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -969.146864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.146864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.842912 (E_RNA) where: Base-Base interactions energy: -662.803 where: short stacking energy: -262.813 Base-Backbone interact. energy: -0.981 local terms energy: -307.058411 where: bonds (distance) C4'-P energy: -69.003 bonds (distance) P-C4' energy: -60.927 flat angles C4'-P-C4' energy: -63.280 flat angles P-C4'-P energy: -33.574 tors. eta vs tors. theta energy: -80.275 Dist. restrs. and SS energy: 1.696 (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: 7 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -897.201995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.201995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.017487 (E_RNA) where: Base-Base interactions energy: -606.846 where: short stacking energy: -248.273 Base-Backbone interact. energy: 1.560 local terms energy: -292.731772 where: bonds (distance) C4'-P energy: -63.870 bonds (distance) P-C4' energy: -51.521 flat angles C4'-P-C4' energy: -59.705 flat angles P-C4'-P energy: -41.700 tors. eta vs tors. theta energy: -75.936 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -901.480995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.480995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.484797 (E_RNA) where: Base-Base interactions energy: -619.844 where: short stacking energy: -249.088 Base-Backbone interact. energy: -0.739 local terms energy: -282.901687 where: bonds (distance) C4'-P energy: -60.152 bonds (distance) P-C4' energy: -62.248 flat angles C4'-P-C4' energy: -55.978 flat angles P-C4'-P energy: -32.024 tors. eta vs tors. theta energy: -72.501 Dist. restrs. and SS energy: 2.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -805.688556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.688556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.424423 (E_RNA) where: Base-Base interactions energy: -548.902 where: short stacking energy: -226.746 Base-Backbone interact. energy: -1.436 local terms energy: -256.085867 where: bonds (distance) C4'-P energy: -33.742 bonds (distance) P-C4' energy: -68.454 flat angles C4'-P-C4' energy: -59.277 flat angles P-C4'-P energy: -33.142 tors. eta vs tors. theta energy: -61.470 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -790.625562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.625562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.030957 (E_RNA) where: Base-Base interactions energy: -513.349 where: short stacking energy: -209.396 Base-Backbone interact. energy: -1.205 local terms energy: -277.477607 where: bonds (distance) C4'-P energy: -58.221 bonds (distance) P-C4' energy: -61.975 flat angles C4'-P-C4' energy: -59.596 flat angles P-C4'-P energy: -36.069 tors. eta vs tors. theta energy: -61.616 Dist. restrs. and SS energy: 1.405 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -727.423475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.423475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.876965 (E_RNA) where: Base-Base interactions energy: -496.423 where: short stacking energy: -203.139 Base-Backbone interact. energy: 0.237 local terms energy: -231.691137 where: bonds (distance) C4'-P energy: -43.908 bonds (distance) P-C4' energy: -53.295 flat angles C4'-P-C4' energy: -52.040 flat angles P-C4'-P energy: -35.735 tors. eta vs tors. theta energy: -46.713 Dist. restrs. and SS energy: 0.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -1108.962511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.962511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.860554 (E_RNA) where: Base-Base interactions energy: -770.021 where: short stacking energy: -307.518 Base-Backbone interact. energy: -1.431 local terms energy: -338.407912 where: bonds (distance) C4'-P energy: -61.630 bonds (distance) P-C4' energy: -67.075 flat angles C4'-P-C4' energy: -72.254 flat angles P-C4'-P energy: -47.406 tors. eta vs tors. theta energy: -90.043 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -1052.309172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.309172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.753874 (E_RNA) where: Base-Base interactions energy: -727.515 where: short stacking energy: -307.832 Base-Backbone interact. energy: -1.161 local terms energy: -325.078531 where: bonds (distance) C4'-P energy: -63.114 bonds (distance) P-C4' energy: -56.488 flat angles C4'-P-C4' energy: -71.010 flat angles P-C4'-P energy: -38.264 tors. eta vs tors. theta energy: -96.202 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -1030.785195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.785195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.546816 (E_RNA) where: Base-Base interactions energy: -712.435 where: short stacking energy: -296.097 Base-Backbone interact. energy: 0.633 local terms energy: -319.744784 where: bonds (distance) C4'-P energy: -54.725 bonds (distance) P-C4' energy: -58.534 flat angles C4'-P-C4' energy: -67.155 flat angles P-C4'-P energy: -44.641 tors. eta vs tors. theta energy: -94.690 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -972.114333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.114333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.664210 (E_RNA) where: Base-Base interactions energy: -671.700 where: short stacking energy: -278.952 Base-Backbone interact. energy: 0.093 local terms energy: -302.057563 where: bonds (distance) C4'-P energy: -57.966 bonds (distance) P-C4' energy: -56.901 flat angles C4'-P-C4' energy: -67.944 flat angles P-C4'-P energy: -39.946 tors. eta vs tors. theta energy: -79.299 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -953.762564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.762564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.667543 (E_RNA) where: Base-Base interactions energy: -655.166 where: short stacking energy: -266.115 Base-Backbone interact. energy: 0.865 local terms energy: -300.366541 where: bonds (distance) C4'-P energy: -52.496 bonds (distance) P-C4' energy: -57.950 flat angles C4'-P-C4' energy: -55.612 flat angles P-C4'-P energy: -50.943 tors. eta vs tors. theta energy: -83.366 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -869.968550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.968550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.638320 (E_RNA) where: Base-Base interactions energy: -591.244 where: short stacking energy: -242.906 Base-Backbone interact. energy: 0.776 local terms energy: -280.170195 where: bonds (distance) C4'-P energy: -52.511 bonds (distance) P-C4' energy: -53.146 flat angles C4'-P-C4' energy: -68.693 flat angles P-C4'-P energy: -38.579 tors. eta vs tors. theta energy: -67.240 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -859.227794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.227794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.042527 (E_RNA) where: Base-Base interactions energy: -573.197 where: short stacking energy: -230.001 Base-Backbone interact. energy: -0.356 local terms energy: -286.489841 where: bonds (distance) C4'-P energy: -63.494 bonds (distance) P-C4' energy: -53.297 flat angles C4'-P-C4' energy: -56.156 flat angles P-C4'-P energy: -44.051 tors. eta vs tors. theta energy: -69.491 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -792.631457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.631457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.942896 (E_RNA) where: Base-Base interactions energy: -531.045 where: short stacking energy: -213.826 Base-Backbone interact. energy: 0.663 local terms energy: -263.560872 where: bonds (distance) C4'-P energy: -63.174 bonds (distance) P-C4' energy: -51.902 flat angles C4'-P-C4' energy: -58.844 flat angles P-C4'-P energy: -37.452 tors. eta vs tors. theta energy: -52.190 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -770.315130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.315130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.601883 (E_RNA) where: Base-Base interactions energy: -510.370 where: short stacking energy: -207.694 Base-Backbone interact. energy: 0.138 local terms energy: -261.369993 where: bonds (distance) C4'-P energy: -55.972 bonds (distance) P-C4' energy: -50.221 flat angles C4'-P-C4' energy: -62.646 flat angles P-C4'-P energy: -34.700 tors. eta vs tors. theta energy: -57.831 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -726.851365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.851365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.495644 (E_RNA) where: Base-Base interactions energy: -509.488 where: short stacking energy: -192.952 Base-Backbone interact. energy: -1.848 local terms energy: -217.159507 where: bonds (distance) C4'-P energy: -49.540 bonds (distance) P-C4' energy: -42.704 flat angles C4'-P-C4' energy: -43.165 flat angles P-C4'-P energy: -37.665 tors. eta vs tors. theta energy: -44.086 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -1085.504794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.504794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.325480 (E_RNA) where: Base-Base interactions energy: -739.957 where: short stacking energy: -307.046 Base-Backbone interact. energy: -3.100 local terms energy: -343.268257 where: bonds (distance) C4'-P energy: -64.424 bonds (distance) P-C4' energy: -62.014 flat angles C4'-P-C4' energy: -70.870 flat angles P-C4'-P energy: -51.143 tors. eta vs tors. theta energy: -94.817 Dist. restrs. and SS energy: 0.821 (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: 6 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -1055.855545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.855545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.593977 (E_RNA) where: Base-Base interactions energy: -722.126 where: short stacking energy: -297.920 Base-Backbone interact. energy: -1.910 local terms energy: -332.558664 where: bonds (distance) C4'-P energy: -65.538 bonds (distance) P-C4' energy: -57.330 flat angles C4'-P-C4' energy: -68.594 flat angles P-C4'-P energy: -49.450 tors. eta vs tors. theta energy: -91.646 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -1030.491386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.491386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.648590 (E_RNA) where: Base-Base interactions energy: -728.840 where: short stacking energy: -310.139 Base-Backbone interact. energy: -0.666 local terms energy: -302.143076 where: bonds (distance) C4'-P energy: -59.200 bonds (distance) P-C4' energy: -46.500 flat angles C4'-P-C4' energy: -65.438 flat angles P-C4'-P energy: -41.006 tors. eta vs tors. theta energy: -90.000 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -973.108375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.108375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.141018 (E_RNA) where: Base-Base interactions energy: -658.371 where: short stacking energy: -272.396 Base-Backbone interact. energy: -1.919 local terms energy: -313.851140 where: bonds (distance) C4'-P energy: -61.844 bonds (distance) P-C4' energy: -57.893 flat angles C4'-P-C4' energy: -63.973 flat angles P-C4'-P energy: -49.907 tors. eta vs tors. theta energy: -80.234 Dist. restrs. and SS energy: 1.033 (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: 4 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -955.008608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.008608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.442034 (E_RNA) where: Base-Base interactions energy: -649.263 where: short stacking energy: -267.187 Base-Backbone interact. energy: -0.791 local terms energy: -307.387720 where: bonds (distance) C4'-P energy: -63.549 bonds (distance) P-C4' energy: -53.183 flat angles C4'-P-C4' energy: -62.243 flat angles P-C4'-P energy: -40.840 tors. eta vs tors. theta energy: -87.574 Dist. restrs. and SS energy: 2.433 (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: 7 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -897.247688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.247688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.984371 (E_RNA) where: Base-Base interactions energy: -604.354 where: short stacking energy: -236.578 Base-Backbone interact. energy: -1.379 local terms energy: -292.251243 where: bonds (distance) C4'-P energy: -56.875 bonds (distance) P-C4' energy: -56.905 flat angles C4'-P-C4' energy: -71.714 flat angles P-C4'-P energy: -37.221 tors. eta vs tors. theta energy: -69.536 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -884.605263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.605263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.993952 (E_RNA) where: Base-Base interactions energy: -589.086 where: short stacking energy: -248.389 Base-Backbone interact. energy: 1.015 local terms energy: -297.922819 where: bonds (distance) C4'-P energy: -56.459 bonds (distance) P-C4' energy: -65.084 flat angles C4'-P-C4' energy: -60.707 flat angles P-C4'-P energy: -42.170 tors. eta vs tors. theta energy: -73.504 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -780.361521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.361521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.684937 (E_RNA) where: Base-Base interactions energy: -524.647 where: short stacking energy: -217.115 Base-Backbone interact. energy: 0.012 local terms energy: -257.049997 where: bonds (distance) C4'-P energy: -46.112 bonds (distance) P-C4' energy: -45.295 flat angles C4'-P-C4' energy: -58.340 flat angles P-C4'-P energy: -39.695 tors. eta vs tors. theta energy: -67.607 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -782.986358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.986358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.782195 (E_RNA) where: Base-Base interactions energy: -523.689 where: short stacking energy: -216.083 Base-Backbone interact. energy: 0.838 local terms energy: -260.931299 where: bonds (distance) C4'-P energy: -62.807 bonds (distance) P-C4' energy: -39.666 flat angles C4'-P-C4' energy: -63.496 flat angles P-C4'-P energy: -35.640 tors. eta vs tors. theta energy: -59.323 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -710.461648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.461648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.171682 (E_RNA) where: Base-Base interactions energy: -489.286 where: short stacking energy: -185.235 Base-Backbone interact. energy: 3.126 local terms energy: -225.011604 where: bonds (distance) C4'-P energy: -48.143 bonds (distance) P-C4' energy: -52.886 flat angles C4'-P-C4' energy: -51.093 flat angles P-C4'-P energy: -25.913 tors. eta vs tors. theta energy: -46.978 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -1102.088696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.088696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.937355 (E_RNA) where: Base-Base interactions energy: -753.336 where: short stacking energy: -315.726 Base-Backbone interact. energy: -1.772 local terms energy: -347.829419 where: bonds (distance) C4'-P energy: -61.689 bonds (distance) P-C4' energy: -68.691 flat angles C4'-P-C4' energy: -65.501 flat angles P-C4'-P energy: -53.688 tors. eta vs tors. theta energy: -98.261 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -1068.512490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.512490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.625097 (E_RNA) where: Base-Base interactions energy: -727.199 where: short stacking energy: -303.696 Base-Backbone interact. energy: -2.029 local terms energy: -340.397249 where: bonds (distance) C4'-P energy: -66.040 bonds (distance) P-C4' energy: -65.805 flat angles C4'-P-C4' energy: -69.278 flat angles P-C4'-P energy: -45.345 tors. eta vs tors. theta energy: -93.929 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -1044.164637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.164637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.878861 (E_RNA) where: Base-Base interactions energy: -705.828 where: short stacking energy: -294.864 Base-Backbone interact. energy: -0.728 local terms energy: -338.322797 where: bonds (distance) C4'-P energy: -59.165 bonds (distance) P-C4' energy: -65.334 flat angles C4'-P-C4' energy: -67.726 flat angles P-C4'-P energy: -52.754 tors. eta vs tors. theta energy: -93.343 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -991.346408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.346408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.975749 (E_RNA) where: Base-Base interactions energy: -675.115 where: short stacking energy: -291.883 Base-Backbone interact. energy: -2.665 local terms energy: -315.196351 where: bonds (distance) C4'-P energy: -59.199 bonds (distance) P-C4' energy: -52.547 flat angles C4'-P-C4' energy: -69.075 flat angles P-C4'-P energy: -45.751 tors. eta vs tors. theta energy: -88.624 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -944.959327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.959327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.110708 (E_RNA) where: Base-Base interactions energy: -644.353 where: short stacking energy: -258.147 Base-Backbone interact. energy: -1.441 local terms energy: -300.317210 where: bonds (distance) C4'-P energy: -54.308 bonds (distance) P-C4' energy: -53.239 flat angles C4'-P-C4' energy: -71.895 flat angles P-C4'-P energy: -34.330 tors. eta vs tors. theta energy: -86.546 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -890.492497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.492497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.199541 (E_RNA) where: Base-Base interactions energy: -609.478 where: short stacking energy: -265.564 Base-Backbone interact. energy: -1.003 local terms energy: -280.719349 where: bonds (distance) C4'-P energy: -51.025 bonds (distance) P-C4' energy: -54.913 flat angles C4'-P-C4' energy: -64.279 flat angles P-C4'-P energy: -45.287 tors. eta vs tors. theta energy: -65.215 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -866.025919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.025919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.728699 (E_RNA) where: Base-Base interactions energy: -579.183 where: short stacking energy: -246.041 Base-Backbone interact. energy: -0.340 local terms energy: -287.205147 where: bonds (distance) C4'-P energy: -60.732 bonds (distance) P-C4' energy: -59.493 flat angles C4'-P-C4' energy: -60.320 flat angles P-C4'-P energy: -34.364 tors. eta vs tors. theta energy: -72.296 Dist. restrs. and SS energy: 0.703 (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: 2 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -809.422433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.422433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.086597 (E_RNA) where: Base-Base interactions energy: -556.003 where: short stacking energy: -240.956 Base-Backbone interact. energy: 0.786 local terms energy: -255.869528 where: bonds (distance) C4'-P energy: -47.782 bonds (distance) P-C4' energy: -49.898 flat angles C4'-P-C4' energy: -58.937 flat angles P-C4'-P energy: -39.735 tors. eta vs tors. theta energy: -59.516 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -775.848232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.848232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.901567 (E_RNA) where: Base-Base interactions energy: -541.749 where: short stacking energy: -220.356 Base-Backbone interact. energy: 0.437 local terms energy: -235.589990 where: bonds (distance) C4'-P energy: -43.419 bonds (distance) P-C4' energy: -53.872 flat angles C4'-P-C4' energy: -43.750 flat angles P-C4'-P energy: -36.228 tors. eta vs tors. theta energy: -58.322 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -736.660375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.660375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.041639 (E_RNA) where: Base-Base interactions energy: -493.854 where: short stacking energy: -203.440 Base-Backbone interact. energy: -0.164 local terms energy: -244.024067 where: bonds (distance) C4'-P energy: -32.522 bonds (distance) P-C4' energy: -56.545 flat angles C4'-P-C4' energy: -60.134 flat angles P-C4'-P energy: -33.505 tors. eta vs tors. theta energy: -61.318 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -1089.802631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.802631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.753874 (E_RNA) where: Base-Base interactions energy: -752.980 where: short stacking energy: -302.444 Base-Backbone interact. energy: -0.816 local terms energy: -336.957743 where: bonds (distance) C4'-P energy: -60.200 bonds (distance) P-C4' energy: -65.232 flat angles C4'-P-C4' energy: -73.571 flat angles P-C4'-P energy: -47.063 tors. eta vs tors. theta energy: -90.892 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -1078.417271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.417271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.566199 (E_RNA) where: Base-Base interactions energy: -740.907 where: short stacking energy: -315.134 Base-Backbone interact. energy: -0.795 local terms energy: -337.863872 where: bonds (distance) C4'-P energy: -66.633 bonds (distance) P-C4' energy: -62.035 flat angles C4'-P-C4' energy: -74.407 flat angles P-C4'-P energy: -50.098 tors. eta vs tors. theta energy: -84.691 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -1044.385821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.385821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.019689 (E_RNA) where: Base-Base interactions energy: -704.344 where: short stacking energy: -315.275 Base-Backbone interact. energy: -0.764 local terms energy: -339.911887 where: bonds (distance) C4'-P energy: -64.665 bonds (distance) P-C4' energy: -57.917 flat angles C4'-P-C4' energy: -73.423 flat angles P-C4'-P energy: -50.533 tors. eta vs tors. theta energy: -93.373 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -993.326064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.326064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.843056 (E_RNA) where: Base-Base interactions energy: -685.444 where: short stacking energy: -275.373 Base-Backbone interact. energy: -1.466 local terms energy: -307.932702 where: bonds (distance) C4'-P energy: -56.832 bonds (distance) P-C4' energy: -65.229 flat angles C4'-P-C4' energy: -64.682 flat angles P-C4'-P energy: -41.980 tors. eta vs tors. theta energy: -79.210 Dist. restrs. and SS energy: 1.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -943.191421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.191421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.690363 (E_RNA) where: Base-Base interactions energy: -633.573 where: short stacking energy: -258.225 Base-Backbone interact. energy: -0.812 local terms energy: -309.305065 where: bonds (distance) C4'-P energy: -58.575 bonds (distance) P-C4' energy: -62.179 flat angles C4'-P-C4' energy: -61.840 flat angles P-C4'-P energy: -49.686 tors. eta vs tors. theta energy: -77.026 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -909.554877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.554877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.486461 (E_RNA) where: Base-Base interactions energy: -610.689 where: short stacking energy: -263.039 Base-Backbone interact. energy: -1.095 local terms energy: -298.702899 where: bonds (distance) C4'-P energy: -64.574 bonds (distance) P-C4' energy: -59.900 flat angles C4'-P-C4' energy: -55.587 flat angles P-C4'-P energy: -46.139 tors. eta vs tors. theta energy: -72.503 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -858.461018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.461018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.160154 (E_RNA) where: Base-Base interactions energy: -582.084 where: short stacking energy: -251.788 Base-Backbone interact. energy: -0.718 local terms energy: -277.358342 where: bonds (distance) C4'-P energy: -48.258 bonds (distance) P-C4' energy: -56.382 flat angles C4'-P-C4' energy: -65.307 flat angles P-C4'-P energy: -39.919 tors. eta vs tors. theta energy: -67.492 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -811.337576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.337576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.266285 (E_RNA) where: Base-Base interactions energy: -573.361 where: short stacking energy: -220.003 Base-Backbone interact. energy: -1.406 local terms energy: -237.499757 where: bonds (distance) C4'-P energy: -49.147 bonds (distance) P-C4' energy: -47.595 flat angles C4'-P-C4' energy: -48.249 flat angles P-C4'-P energy: -32.632 tors. eta vs tors. theta energy: -59.877 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -787.376381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.376381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.939000 (E_RNA) where: Base-Base interactions energy: -535.336 where: short stacking energy: -226.474 Base-Backbone interact. energy: 1.699 local terms energy: -254.302047 where: bonds (distance) C4'-P energy: -35.901 bonds (distance) P-C4' energy: -54.944 flat angles C4'-P-C4' energy: -65.709 flat angles P-C4'-P energy: -34.911 tors. eta vs tors. theta energy: -62.838 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -754.170621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.170621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.035726 (E_RNA) where: Base-Base interactions energy: -513.651 where: short stacking energy: -215.272 Base-Backbone interact. energy: -0.468 local terms energy: -240.917142 where: bonds (distance) C4'-P energy: -49.080 bonds (distance) P-C4' energy: -47.022 flat angles C4'-P-C4' energy: -51.733 flat angles P-C4'-P energy: -37.745 tors. eta vs tors. theta energy: -55.338 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -1079.683154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.683154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.537773 (E_RNA) where: Base-Base interactions energy: -732.300 where: short stacking energy: -315.266 Base-Backbone interact. energy: -1.875 local terms energy: -346.362563 where: bonds (distance) C4'-P energy: -60.502 bonds (distance) P-C4' energy: -60.434 flat angles C4'-P-C4' energy: -78.234 flat angles P-C4'-P energy: -46.603 tors. eta vs tors. theta energy: -100.591 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -1078.105986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.105986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.960706 (E_RNA) where: Base-Base interactions energy: -750.510 where: short stacking energy: -314.193 Base-Backbone interact. energy: -0.346 local terms energy: -328.104622 where: bonds (distance) C4'-P energy: -52.946 bonds (distance) P-C4' energy: -59.997 flat angles C4'-P-C4' energy: -74.174 flat angles P-C4'-P energy: -46.598 tors. eta vs tors. theta energy: -94.390 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -1017.057114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.057114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.276148 (E_RNA) where: Base-Base interactions energy: -687.987 where: short stacking energy: -294.930 Base-Backbone interact. energy: -1.062 local terms energy: -329.227210 where: bonds (distance) C4'-P energy: -66.480 bonds (distance) P-C4' energy: -53.220 flat angles C4'-P-C4' energy: -71.418 flat angles P-C4'-P energy: -50.349 tors. eta vs tors. theta energy: -87.759 Dist. restrs. and SS energy: 1.219 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -1029.245430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.245430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.050119 (E_RNA) where: Base-Base interactions energy: -698.096 where: short stacking energy: -290.013 Base-Backbone interact. energy: -1.313 local terms energy: -330.640959 where: bonds (distance) C4'-P energy: -77.259 bonds (distance) P-C4' energy: -52.201 flat angles C4'-P-C4' energy: -63.744 flat angles P-C4'-P energy: -48.986 tors. eta vs tors. theta energy: -88.451 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 76 Temperature: 1.100000 Total energy: -937.897216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.897216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.883019 (E_RNA) where: Base-Base interactions energy: -650.643 where: short stacking energy: -269.219 Base-Backbone interact. energy: -0.262 local terms energy: -287.977598 where: bonds (distance) C4'-P energy: -44.039 bonds (distance) P-C4' energy: -55.135 flat angles C4'-P-C4' energy: -65.957 flat angles P-C4'-P energy: -43.362 tors. eta vs tors. theta energy: -79.486 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -947.919042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.919042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.819368 (E_RNA) where: Base-Base interactions energy: -652.355 where: short stacking energy: -279.426 Base-Backbone interact. energy: -1.620 local terms energy: -295.843793 where: bonds (distance) C4'-P energy: -50.446 bonds (distance) P-C4' energy: -59.415 flat angles C4'-P-C4' energy: -60.944 flat angles P-C4'-P energy: -37.262 tors. eta vs tors. theta energy: -87.775 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -874.601021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.601021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.950046 (E_RNA) where: Base-Base interactions energy: -597.683 where: short stacking energy: -248.460 Base-Backbone interact. energy: 0.925 local terms energy: -278.192596 where: bonds (distance) C4'-P energy: -62.459 bonds (distance) P-C4' energy: -51.768 flat angles C4'-P-C4' energy: -59.029 flat angles P-C4'-P energy: -37.931 tors. eta vs tors. theta energy: -67.007 Dist. restrs. and SS energy: 0.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -829.013442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.013442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.129998 (E_RNA) where: Base-Base interactions energy: -552.766 where: short stacking energy: -237.779 Base-Backbone interact. energy: -0.643 local terms energy: -278.721042 where: bonds (distance) C4'-P energy: -59.571 bonds (distance) P-C4' energy: -47.597 flat angles C4'-P-C4' energy: -66.272 flat angles P-C4'-P energy: -36.007 tors. eta vs tors. theta energy: -69.274 Dist. restrs. and SS energy: 3.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -792.704671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.704671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.499542 (E_RNA) where: Base-Base interactions energy: -527.549 where: short stacking energy: -215.129 Base-Backbone interact. energy: -1.749 local terms energy: -264.201826 where: bonds (distance) C4'-P energy: -45.657 bonds (distance) P-C4' energy: -57.371 flat angles C4'-P-C4' energy: -65.747 flat angles P-C4'-P energy: -43.428 tors. eta vs tors. theta energy: -51.998 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -726.414781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.414781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.568723 (E_RNA) where: Base-Base interactions energy: -494.560 where: short stacking energy: -192.047 Base-Backbone interact. energy: -1.310 local terms energy: -231.699101 where: bonds (distance) C4'-P energy: -42.532 bonds (distance) P-C4' energy: -58.523 flat angles C4'-P-C4' energy: -51.415 flat angles P-C4'-P energy: -30.239 tors. eta vs tors. theta energy: -48.989 Dist. restrs. and SS energy: 1.154 (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: 6 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -1084.761406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.761406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.635953 (E_RNA) where: Base-Base interactions energy: -732.602 where: short stacking energy: -317.666 Base-Backbone interact. energy: -0.799 local terms energy: -352.234447 where: bonds (distance) C4'-P energy: -54.608 bonds (distance) P-C4' energy: -70.494 flat angles C4'-P-C4' energy: -78.517 flat angles P-C4'-P energy: -49.944 tors. eta vs tors. theta energy: -98.671 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -1056.840587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.840587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.937406 (E_RNA) where: Base-Base interactions energy: -731.680 where: short stacking energy: -305.750 Base-Backbone interact. energy: 3.211 local terms energy: -329.468719 where: bonds (distance) C4'-P energy: -68.101 bonds (distance) P-C4' energy: -58.830 flat angles C4'-P-C4' energy: -64.634 flat angles P-C4'-P energy: -47.621 tors. eta vs tors. theta energy: -90.283 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -1013.629438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.629438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.978316 (E_RNA) where: Base-Base interactions energy: -681.428 where: short stacking energy: -283.915 Base-Backbone interact. energy: -2.174 local terms energy: -331.376658 where: bonds (distance) C4'-P energy: -58.972 bonds (distance) P-C4' energy: -63.860 flat angles C4'-P-C4' energy: -75.837 flat angles P-C4'-P energy: -51.137 tors. eta vs tors. theta energy: -81.571 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -982.073096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.073096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.655659 (E_RNA) where: Base-Base interactions energy: -661.011 where: short stacking energy: -287.037 Base-Backbone interact. energy: -1.550 local terms energy: -321.094802 where: bonds (distance) C4'-P energy: -46.493 bonds (distance) P-C4' energy: -64.063 flat angles C4'-P-C4' energy: -74.134 flat angles P-C4'-P energy: -45.670 tors. eta vs tors. theta energy: -90.733 Dist. restrs. and SS energy: 1.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -895.433732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.433732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.940710 (E_RNA) where: Base-Base interactions energy: -598.303 where: short stacking energy: -249.774 Base-Backbone interact. energy: -0.566 local terms energy: -297.071876 where: bonds (distance) C4'-P energy: -61.488 bonds (distance) P-C4' energy: -60.580 flat angles C4'-P-C4' energy: -57.012 flat angles P-C4'-P energy: -46.105 tors. eta vs tors. theta energy: -71.887 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -920.677619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.677619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.773260 (E_RNA) where: Base-Base interactions energy: -620.503 where: short stacking energy: -260.277 Base-Backbone interact. energy: -1.266 local terms energy: -300.004777 where: bonds (distance) C4'-P energy: -54.057 bonds (distance) P-C4' energy: -61.681 flat angles C4'-P-C4' energy: -64.295 flat angles P-C4'-P energy: -42.914 tors. eta vs tors. theta energy: -77.057 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -872.238314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.238314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.736169 (E_RNA) where: Base-Base interactions energy: -609.730 where: short stacking energy: -266.017 Base-Backbone interact. energy: -0.152 local terms energy: -263.853598 where: bonds (distance) C4'-P energy: -45.452 bonds (distance) P-C4' energy: -44.907 flat angles C4'-P-C4' energy: -63.244 flat angles P-C4'-P energy: -28.292 tors. eta vs tors. theta energy: -81.959 Dist. restrs. and SS energy: 1.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -802.279595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.279595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.798865 (E_RNA) where: Base-Base interactions energy: -538.862 where: short stacking energy: -228.301 Base-Backbone interact. energy: 1.391 local terms energy: -266.327429 where: bonds (distance) C4'-P energy: -63.743 bonds (distance) P-C4' energy: -57.898 flat angles C4'-P-C4' energy: -55.887 flat angles P-C4'-P energy: -29.881 tors. eta vs tors. theta energy: -58.918 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -769.035485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.035485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.342693 (E_RNA) where: Base-Base interactions energy: -523.687 where: short stacking energy: -209.243 Base-Backbone interact. energy: 2.266 local terms energy: -248.920805 where: bonds (distance) C4'-P energy: -59.750 bonds (distance) P-C4' energy: -52.766 flat angles C4'-P-C4' energy: -57.340 flat angles P-C4'-P energy: -26.639 tors. eta vs tors. theta energy: -52.427 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -755.360132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.360132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.586677 (E_RNA) where: Base-Base interactions energy: -511.931 where: short stacking energy: -215.150 Base-Backbone interact. energy: -1.553 local terms energy: -244.103168 where: bonds (distance) C4'-P energy: -49.544 bonds (distance) P-C4' energy: -49.230 flat angles C4'-P-C4' energy: -58.173 flat angles P-C4'-P energy: -36.944 tors. eta vs tors. theta energy: -50.213 Dist. restrs. and SS energy: 2.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -1100.309763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.309763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.182359 (E_RNA) where: Base-Base interactions energy: -747.717 where: short stacking energy: -333.348 Base-Backbone interact. energy: -2.009 local terms energy: -351.456001 where: bonds (distance) C4'-P energy: -63.854 bonds (distance) P-C4' energy: -60.613 flat angles C4'-P-C4' energy: -74.747 flat angles P-C4'-P energy: -47.420 tors. eta vs tors. theta energy: -104.823 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -1036.556089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.556089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.326267 (E_RNA) where: Base-Base interactions energy: -715.837 where: short stacking energy: -301.658 Base-Backbone interact. energy: 1.936 local terms energy: -323.425063 where: bonds (distance) C4'-P energy: -60.027 bonds (distance) P-C4' energy: -70.013 flat angles C4'-P-C4' energy: -63.436 flat angles P-C4'-P energy: -45.503 tors. eta vs tors. theta energy: -84.446 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -1014.223035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.223035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.770112 (E_RNA) where: Base-Base interactions energy: -701.307 where: short stacking energy: -286.778 Base-Backbone interact. energy: -2.454 local terms energy: -311.009087 where: bonds (distance) C4'-P energy: -57.638 bonds (distance) P-C4' energy: -60.186 flat angles C4'-P-C4' energy: -69.500 flat angles P-C4'-P energy: -50.357 tors. eta vs tors. theta energy: -73.328 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -997.954241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.954241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.730365 (E_RNA) where: Base-Base interactions energy: -688.221 where: short stacking energy: -297.237 Base-Backbone interact. energy: 0.008 local terms energy: -311.516510 where: bonds (distance) C4'-P energy: -59.332 bonds (distance) P-C4' energy: -60.903 flat angles C4'-P-C4' energy: -61.073 flat angles P-C4'-P energy: -41.994 tors. eta vs tors. theta energy: -88.215 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -922.697008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.697008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.320573 (E_RNA) where: Base-Base interactions energy: -632.157 where: short stacking energy: -268.675 Base-Backbone interact. energy: -1.075 local terms energy: -291.088675 where: bonds (distance) C4'-P energy: -55.724 bonds (distance) P-C4' energy: -50.686 flat angles C4'-P-C4' energy: -66.956 flat angles P-C4'-P energy: -38.627 tors. eta vs tors. theta energy: -79.096 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -878.526778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.526778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.950594 (E_RNA) where: Base-Base interactions energy: -609.262 where: short stacking energy: -248.441 Base-Backbone interact. energy: 1.708 local terms energy: -271.395889 where: bonds (distance) C4'-P energy: -50.337 bonds (distance) P-C4' energy: -48.530 flat angles C4'-P-C4' energy: -61.637 flat angles P-C4'-P energy: -44.275 tors. eta vs tors. theta energy: -66.617 Dist. restrs. and SS energy: 0.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -839.726697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.726697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.670080 (E_RNA) where: Base-Base interactions energy: -561.709 where: short stacking energy: -245.523 Base-Backbone interact. energy: -0.223 local terms energy: -278.738298 where: bonds (distance) C4'-P energy: -57.047 bonds (distance) P-C4' energy: -54.172 flat angles C4'-P-C4' energy: -60.077 flat angles P-C4'-P energy: -33.925 tors. eta vs tors. theta energy: -73.517 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -830.788320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.788320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.662554 (E_RNA) where: Base-Base interactions energy: -554.829 where: short stacking energy: -223.100 Base-Backbone interact. energy: -1.449 local terms energy: -275.383632 where: bonds (distance) C4'-P energy: -58.480 bonds (distance) P-C4' energy: -60.111 flat angles C4'-P-C4' energy: -68.665 flat angles P-C4'-P energy: -31.425 tors. eta vs tors. theta energy: -56.702 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -816.822649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.822649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.379020 (E_RNA) where: Base-Base interactions energy: -554.360 where: short stacking energy: -209.529 Base-Backbone interact. energy: -1.124 local terms energy: -261.894580 where: bonds (distance) C4'-P energy: -66.928 bonds (distance) P-C4' energy: -56.195 flat angles C4'-P-C4' energy: -52.737 flat angles P-C4'-P energy: -23.115 tors. eta vs tors. theta energy: -62.919 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -735.121101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.121101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.247530 (E_RNA) where: Base-Base interactions energy: -472.154 where: short stacking energy: -201.011 Base-Backbone interact. energy: -0.897 local terms energy: -263.196205 where: bonds (distance) C4'-P energy: -53.841 bonds (distance) P-C4' energy: -51.712 flat angles C4'-P-C4' energy: -64.084 flat angles P-C4'-P energy: -36.165 tors. eta vs tors. theta energy: -57.394 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -1097.597120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.597120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.967864 (E_RNA) where: Base-Base interactions energy: -745.353 where: short stacking energy: -310.003 Base-Backbone interact. energy: -0.393 local terms energy: -352.221515 where: bonds (distance) C4'-P energy: -61.992 bonds (distance) P-C4' energy: -67.327 flat angles C4'-P-C4' energy: -75.224 flat angles P-C4'-P energy: -52.606 tors. eta vs tors. theta energy: -95.073 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -1057.991846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.991846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.584365 (E_RNA) where: Base-Base interactions energy: -720.830 where: short stacking energy: -300.249 Base-Backbone interact. energy: -0.014 local terms energy: -337.739726 where: bonds (distance) C4'-P energy: -61.903 bonds (distance) P-C4' energy: -62.211 flat angles C4'-P-C4' energy: -75.407 flat angles P-C4'-P energy: -44.948 tors. eta vs tors. theta energy: -93.270 Dist. restrs. and SS energy: 0.593 (S_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: 79 Temperature: 1.000000 Total energy: -1011.057076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.057076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.826775 (E_RNA) where: Base-Base interactions energy: -695.128 where: short stacking energy: -290.213 Base-Backbone interact. energy: 1.745 local terms energy: -319.443038 where: bonds (distance) C4'-P energy: -67.287 bonds (distance) P-C4' energy: -59.464 flat angles C4'-P-C4' energy: -67.593 flat angles P-C4'-P energy: -39.618 tors. eta vs tors. theta energy: -85.482 Dist. restrs. and SS energy: 1.770 (S_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: 79 Temperature: 1.050000 Total energy: -1003.818217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.818217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.255422 (E_RNA) where: Base-Base interactions energy: -678.138 where: short stacking energy: -287.848 Base-Backbone interact. energy: -0.257 local terms energy: -325.860532 where: bonds (distance) C4'-P energy: -58.805 bonds (distance) P-C4' energy: -57.319 flat angles C4'-P-C4' energy: -72.339 flat angles P-C4'-P energy: -45.141 tors. eta vs tors. theta energy: -92.257 Dist. restrs. and SS energy: 0.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -954.919394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.919394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.523466 (E_RNA) where: Base-Base interactions energy: -641.366 where: short stacking energy: -254.402 Base-Backbone interact. energy: 0.089 local terms energy: -314.246281 where: bonds (distance) C4'-P energy: -56.451 bonds (distance) P-C4' energy: -62.249 flat angles C4'-P-C4' energy: -63.988 flat angles P-C4'-P energy: -51.484 tors. eta vs tors. theta energy: -80.074 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -901.849957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.849957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.902837 (E_RNA) where: Base-Base interactions energy: -603.649 where: short stacking energy: -247.411 Base-Backbone interact. energy: -1.657 local terms energy: -297.597297 where: bonds (distance) C4'-P energy: -56.799 bonds (distance) P-C4' energy: -58.913 flat angles C4'-P-C4' energy: -68.049 flat angles P-C4'-P energy: -39.919 tors. eta vs tors. theta energy: -73.918 Dist. restrs. and SS energy: 1.053 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -864.921552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.921552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.184538 (E_RNA) where: Base-Base interactions energy: -574.594 where: short stacking energy: -242.043 Base-Backbone interact. energy: 0.250 local terms energy: -291.840836 where: bonds (distance) C4'-P energy: -58.812 bonds (distance) P-C4' energy: -47.994 flat angles C4'-P-C4' energy: -67.494 flat angles P-C4'-P energy: -38.130 tors. eta vs tors. theta energy: -79.412 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -822.900720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.900720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.786799 (E_RNA) where: Base-Base interactions energy: -553.926 where: short stacking energy: -223.482 Base-Backbone interact. energy: -1.573 local terms energy: -268.288154 where: bonds (distance) C4'-P energy: -58.064 bonds (distance) P-C4' energy: -53.176 flat angles C4'-P-C4' energy: -58.645 flat angles P-C4'-P energy: -34.859 tors. eta vs tors. theta energy: -63.544 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -821.376470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.376470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.653696 (E_RNA) where: Base-Base interactions energy: -559.974 where: short stacking energy: -218.410 Base-Backbone interact. energy: -0.731 local terms energy: -261.949555 where: bonds (distance) C4'-P energy: -60.589 bonds (distance) P-C4' energy: -54.797 flat angles C4'-P-C4' energy: -52.487 flat angles P-C4'-P energy: -36.021 tors. eta vs tors. theta energy: -58.055 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -726.900575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.900575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.963260 (E_RNA) where: Base-Base interactions energy: -495.654 where: short stacking energy: -195.394 Base-Backbone interact. energy: 0.003 local terms energy: -233.311635 where: bonds (distance) C4'-P energy: -50.390 bonds (distance) P-C4' energy: -43.863 flat angles C4'-P-C4' energy: -50.632 flat angles P-C4'-P energy: -41.304 tors. eta vs tors. theta energy: -47.123 Dist. restrs. and SS energy: 2.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -1097.197307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.197307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.747553 (E_RNA) where: Base-Base interactions energy: -750.533 where: short stacking energy: -313.128 Base-Backbone interact. energy: -0.483 local terms energy: -346.731355 where: bonds (distance) C4'-P energy: -61.433 bonds (distance) P-C4' energy: -63.593 flat angles C4'-P-C4' energy: -76.230 flat angles P-C4'-P energy: -44.966 tors. eta vs tors. theta energy: -100.508 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -1058.944830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.944830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.786932 (E_RNA) where: Base-Base interactions energy: -722.719 where: short stacking energy: -304.429 Base-Backbone interact. energy: -0.456 local terms energy: -336.612298 where: bonds (distance) C4'-P energy: -64.234 bonds (distance) P-C4' energy: -56.195 flat angles C4'-P-C4' energy: -69.212 flat angles P-C4'-P energy: -49.472 tors. eta vs tors. theta energy: -97.499 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -1044.397374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.397374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.251396 (E_RNA) where: Base-Base interactions energy: -697.633 where: short stacking energy: -290.538 Base-Backbone interact. energy: -0.444 local terms energy: -347.174707 where: bonds (distance) C4'-P energy: -64.553 bonds (distance) P-C4' energy: -59.993 flat angles C4'-P-C4' energy: -74.014 flat angles P-C4'-P energy: -56.164 tors. eta vs tors. theta energy: -92.452 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -1023.539335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.539335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.752417 (E_RNA) where: Base-Base interactions energy: -711.489 where: short stacking energy: -291.153 Base-Backbone interact. energy: 1.235 local terms energy: -314.498297 where: bonds (distance) C4'-P energy: -60.070 bonds (distance) P-C4' energy: -55.340 flat angles C4'-P-C4' energy: -69.971 flat angles P-C4'-P energy: -46.113 tors. eta vs tors. theta energy: -83.004 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -919.040054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.040054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.345825 (E_RNA) where: Base-Base interactions energy: -625.430 where: short stacking energy: -262.617 Base-Backbone interact. energy: -0.198 local terms energy: -295.717923 where: bonds (distance) C4'-P energy: -54.520 bonds (distance) P-C4' energy: -51.727 flat angles C4'-P-C4' energy: -66.821 flat angles P-C4'-P energy: -38.970 tors. eta vs tors. theta energy: -83.680 Dist. restrs. and SS energy: 2.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -896.111283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.111283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.176783 (E_RNA) where: Base-Base interactions energy: -598.705 where: short stacking energy: -258.604 Base-Backbone interact. energy: -0.097 local terms energy: -298.374482 where: bonds (distance) C4'-P energy: -53.704 bonds (distance) P-C4' energy: -65.080 flat angles C4'-P-C4' energy: -59.919 flat angles P-C4'-P energy: -46.105 tors. eta vs tors. theta energy: -73.566 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -846.902088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.902088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.280096 (E_RNA) where: Base-Base interactions energy: -562.419 where: short stacking energy: -240.621 Base-Backbone interact. energy: 2.881 local terms energy: -287.741661 where: bonds (distance) C4'-P energy: -55.261 bonds (distance) P-C4' energy: -57.517 flat angles C4'-P-C4' energy: -59.884 flat angles P-C4'-P energy: -43.428 tors. eta vs tors. theta energy: -71.651 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -848.808653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.808653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.506451 (E_RNA) where: Base-Base interactions energy: -576.765 where: short stacking energy: -227.561 Base-Backbone interact. energy: -0.935 local terms energy: -271.806462 where: bonds (distance) C4'-P energy: -52.598 bonds (distance) P-C4' energy: -53.363 flat angles C4'-P-C4' energy: -61.293 flat angles P-C4'-P energy: -33.678 tors. eta vs tors. theta energy: -70.875 Dist. restrs. and SS energy: 0.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -755.692770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.692770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.524747 (E_RNA) where: Base-Base interactions energy: -531.246 where: short stacking energy: -208.750 Base-Backbone interact. energy: -0.433 local terms energy: -224.846130 where: bonds (distance) C4'-P energy: -42.306 bonds (distance) P-C4' energy: -52.791 flat angles C4'-P-C4' energy: -52.569 flat angles P-C4'-P energy: -27.419 tors. eta vs tors. theta energy: -49.762 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -740.276100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.276100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.241806 (E_RNA) where: Base-Base interactions energy: -500.728 where: short stacking energy: -199.694 Base-Backbone interact. energy: -0.862 local terms energy: -244.651283 where: bonds (distance) C4'-P energy: -58.041 bonds (distance) P-C4' energy: -39.349 flat angles C4'-P-C4' energy: -57.028 flat angles P-C4'-P energy: -33.013 tors. eta vs tors. theta energy: -57.219 Dist. restrs. and SS energy: 5.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -1093.263650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.263650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.137362 (E_RNA) where: Base-Base interactions energy: -744.131 where: short stacking energy: -325.213 Base-Backbone interact. energy: -0.210 local terms energy: -349.796836 where: bonds (distance) C4'-P energy: -62.046 bonds (distance) P-C4' energy: -69.889 flat angles C4'-P-C4' energy: -67.408 flat angles P-C4'-P energy: -51.671 tors. eta vs tors. theta energy: -98.782 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -1049.661683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.661683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.152475 (E_RNA) where: Base-Base interactions energy: -721.194 where: short stacking energy: -300.324 Base-Backbone interact. energy: -1.154 local terms energy: -327.804346 where: bonds (distance) C4'-P energy: -53.034 bonds (distance) P-C4' energy: -64.581 flat angles C4'-P-C4' energy: -73.763 flat angles P-C4'-P energy: -48.728 tors. eta vs tors. theta energy: -87.699 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -1054.726514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.726514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.239696 (E_RNA) where: Base-Base interactions energy: -724.480 where: short stacking energy: -301.671 Base-Backbone interact. energy: -1.001 local terms energy: -330.758074 where: bonds (distance) C4'-P energy: -67.775 bonds (distance) P-C4' energy: -63.877 flat angles C4'-P-C4' energy: -68.718 flat angles P-C4'-P energy: -35.682 tors. eta vs tors. theta energy: -94.706 Dist. restrs. and SS energy: 1.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -1007.223755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.223755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.555248 (E_RNA) where: Base-Base interactions energy: -695.546 where: short stacking energy: -295.154 Base-Backbone interact. energy: -1.200 local terms energy: -311.809507 where: bonds (distance) C4'-P energy: -62.748 bonds (distance) P-C4' energy: -46.523 flat angles C4'-P-C4' energy: -67.935 flat angles P-C4'-P energy: -45.365 tors. eta vs tors. theta energy: -89.238 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -921.646814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.646814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.201411 (E_RNA) where: Base-Base interactions energy: -617.234 where: short stacking energy: -251.418 Base-Backbone interact. energy: -2.203 local terms energy: -302.764892 where: bonds (distance) C4'-P energy: -57.454 bonds (distance) P-C4' energy: -63.152 flat angles C4'-P-C4' energy: -67.346 flat angles P-C4'-P energy: -49.001 tors. eta vs tors. theta energy: -65.812 Dist. restrs. and SS energy: 0.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -918.050367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.050367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.138897 (E_RNA) where: Base-Base interactions energy: -633.310 where: short stacking energy: -261.655 Base-Backbone interact. energy: -0.298 local terms energy: -285.530649 where: bonds (distance) C4'-P energy: -56.860 bonds (distance) P-C4' energy: -55.502 flat angles C4'-P-C4' energy: -63.419 flat angles P-C4'-P energy: -33.343 tors. eta vs tors. theta energy: -76.407 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -828.384037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.384037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.435445 (E_RNA) where: Base-Base interactions energy: -552.375 where: short stacking energy: -232.405 Base-Backbone interact. energy: 0.604 local terms energy: -278.664633 where: bonds (distance) C4'-P energy: -51.296 bonds (distance) P-C4' energy: -56.172 flat angles C4'-P-C4' energy: -65.975 flat angles P-C4'-P energy: -43.992 tors. eta vs tors. theta energy: -61.230 Dist. restrs. and SS energy: 2.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -870.221253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.221253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.448999 (E_RNA) where: Base-Base interactions energy: -601.213 where: short stacking energy: -248.302 Base-Backbone interact. energy: -2.165 local terms energy: -268.070484 where: bonds (distance) C4'-P energy: -49.445 bonds (distance) P-C4' energy: -51.014 flat angles C4'-P-C4' energy: -62.852 flat angles P-C4'-P energy: -35.044 tors. eta vs tors. theta energy: -69.715 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -787.471651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.471651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.044688 (E_RNA) where: Base-Base interactions energy: -530.104 where: short stacking energy: -200.330 Base-Backbone interact. energy: -0.621 local terms energy: -257.319825 where: bonds (distance) C4'-P energy: -55.926 bonds (distance) P-C4' energy: -51.124 flat angles C4'-P-C4' energy: -56.530 flat angles P-C4'-P energy: -39.370 tors. eta vs tors. theta energy: -54.369 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -711.276702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.276702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.945157 (E_RNA) where: Base-Base interactions energy: -469.286 where: short stacking energy: -189.454 Base-Backbone interact. energy: 2.524 local terms energy: -248.183653 where: bonds (distance) C4'-P energy: -47.372 bonds (distance) P-C4' energy: -61.420 flat angles C4'-P-C4' energy: -56.591 flat angles P-C4'-P energy: -33.806 tors. eta vs tors. theta energy: -48.994 Dist. restrs. and SS energy: 3.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -1107.049812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.049812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.395173 (E_RNA) where: Base-Base interactions energy: -758.551 where: short stacking energy: -312.678 Base-Backbone interact. energy: -0.109 local terms energy: -350.735285 where: bonds (distance) C4'-P energy: -60.428 bonds (distance) P-C4' energy: -70.693 flat angles C4'-P-C4' energy: -74.857 flat angles P-C4'-P energy: -55.144 tors. eta vs tors. theta energy: -89.613 Dist. restrs. and SS energy: 2.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -1050.062715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.062715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.912176 (E_RNA) where: Base-Base interactions energy: -746.713 where: short stacking energy: -303.253 Base-Backbone interact. energy: 0.560 local terms energy: -304.759015 where: bonds (distance) C4'-P energy: -54.117 bonds (distance) P-C4' energy: -56.286 flat angles C4'-P-C4' energy: -67.420 flat angles P-C4'-P energy: -39.403 tors. eta vs tors. theta energy: -87.535 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -1033.152674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.152674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.644317 (E_RNA) where: Base-Base interactions energy: -726.930 where: short stacking energy: -308.698 Base-Backbone interact. energy: -0.435 local terms energy: -307.279694 where: bonds (distance) C4'-P energy: -60.363 bonds (distance) P-C4' energy: -59.627 flat angles C4'-P-C4' energy: -61.375 flat angles P-C4'-P energy: -38.071 tors. eta vs tors. theta energy: -87.844 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -1026.633242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.633242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.760105 (E_RNA) where: Base-Base interactions energy: -699.366 where: short stacking energy: -311.269 Base-Backbone interact. energy: -2.901 local terms energy: -325.493395 where: bonds (distance) C4'-P energy: -55.084 bonds (distance) P-C4' energy: -59.136 flat angles C4'-P-C4' energy: -70.712 flat angles P-C4'-P energy: -48.163 tors. eta vs tors. theta energy: -92.399 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -956.756580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.756580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.325935 (E_RNA) where: Base-Base interactions energy: -648.760 where: short stacking energy: -281.641 Base-Backbone interact. energy: -1.111 local terms energy: -308.454518 where: bonds (distance) C4'-P energy: -56.037 bonds (distance) P-C4' energy: -65.223 flat angles C4'-P-C4' energy: -69.196 flat angles P-C4'-P energy: -34.036 tors. eta vs tors. theta energy: -83.963 Dist. restrs. and SS energy: 1.569 (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: 1 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -887.749118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.749118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.668044 (E_RNA) where: Base-Base interactions energy: -604.125 where: short stacking energy: -245.705 Base-Backbone interact. energy: -0.628 local terms energy: -283.915236 where: bonds (distance) C4'-P energy: -54.819 bonds (distance) P-C4' energy: -60.023 flat angles C4'-P-C4' energy: -65.622 flat angles P-C4'-P energy: -32.015 tors. eta vs tors. theta energy: -71.436 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -868.957840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.957840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.701704 (E_RNA) where: Base-Base interactions energy: -594.337 where: short stacking energy: -222.038 Base-Backbone interact. energy: -0.710 local terms energy: -274.654241 where: bonds (distance) C4'-P energy: -69.974 bonds (distance) P-C4' energy: -44.132 flat angles C4'-P-C4' energy: -58.478 flat angles P-C4'-P energy: -36.603 tors. eta vs tors. theta energy: -65.467 Dist. restrs. and SS energy: 0.744 (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: 2 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -823.914561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.914561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.270456 (E_RNA) where: Base-Base interactions energy: -559.825 where: short stacking energy: -232.748 Base-Backbone interact. energy: -0.298 local terms energy: -265.148328 where: bonds (distance) C4'-P energy: -54.700 bonds (distance) P-C4' energy: -48.897 flat angles C4'-P-C4' energy: -60.398 flat angles P-C4'-P energy: -42.106 tors. eta vs tors. theta energy: -59.046 Dist. restrs. and SS energy: 1.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -778.435968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.435968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.372347 (E_RNA) where: Base-Base interactions energy: -519.146 where: short stacking energy: -208.237 Base-Backbone interact. energy: 1.113 local terms energy: -262.339814 where: bonds (distance) C4'-P energy: -62.559 bonds (distance) P-C4' energy: -49.734 flat angles C4'-P-C4' energy: -61.199 flat angles P-C4'-P energy: -39.837 tors. eta vs tors. theta energy: -49.010 Dist. restrs. and SS energy: 1.936 (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: 82 Temperature: 1.350000 Total energy: -755.736650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.736650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.232883 (E_RNA) where: Base-Base interactions energy: -499.415 where: short stacking energy: -213.343 Base-Backbone interact. energy: 1.228 local terms energy: -259.045793 where: bonds (distance) C4'-P energy: -46.474 bonds (distance) P-C4' energy: -51.573 flat angles C4'-P-C4' energy: -59.233 flat angles P-C4'-P energy: -37.199 tors. eta vs tors. theta energy: -64.568 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -1086.987256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.987256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.373255 (E_RNA) where: Base-Base interactions energy: -742.978 where: short stacking energy: -313.684 Base-Backbone interact. energy: -0.357 local terms energy: -346.038515 where: bonds (distance) C4'-P energy: -68.345 bonds (distance) P-C4' energy: -68.335 flat angles C4'-P-C4' energy: -63.680 flat angles P-C4'-P energy: -50.003 tors. eta vs tors. theta energy: -95.676 Dist. restrs. and SS energy: 2.386 (S_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: 83 Temperature: 0.950000 Total energy: -1070.431705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.431705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.764610 (E_RNA) where: Base-Base interactions energy: -735.937 where: short stacking energy: -302.913 Base-Backbone interact. energy: -2.133 local terms energy: -333.694421 where: bonds (distance) C4'-P energy: -61.983 bonds (distance) P-C4' energy: -60.559 flat angles C4'-P-C4' energy: -64.791 flat angles P-C4'-P energy: -49.536 tors. eta vs tors. theta energy: -96.825 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -1024.607759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.607759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.551502 (E_RNA) where: Base-Base interactions energy: -689.716 where: short stacking energy: -272.815 Base-Backbone interact. energy: 1.274 local terms energy: -337.109727 where: bonds (distance) C4'-P energy: -63.764 bonds (distance) P-C4' energy: -71.498 flat angles C4'-P-C4' energy: -65.851 flat angles P-C4'-P energy: -49.336 tors. eta vs tors. theta energy: -86.661 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -1015.965564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.965564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.071220 (E_RNA) where: Base-Base interactions energy: -691.002 where: short stacking energy: -296.044 Base-Backbone interact. energy: -0.346 local terms energy: -325.723370 where: bonds (distance) C4'-P energy: -64.889 bonds (distance) P-C4' energy: -62.761 flat angles C4'-P-C4' energy: -64.995 flat angles P-C4'-P energy: -47.337 tors. eta vs tors. theta energy: -85.741 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -960.607915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.607915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.668446 (E_RNA) where: Base-Base interactions energy: -664.360 where: short stacking energy: -292.652 Base-Backbone interact. energy: -0.844 local terms energy: -296.463794 where: bonds (distance) C4'-P energy: -40.581 bonds (distance) P-C4' energy: -61.885 flat angles C4'-P-C4' energy: -63.387 flat angles P-C4'-P energy: -46.111 tors. eta vs tors. theta energy: -84.500 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -945.626630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.626630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.365861 (E_RNA) where: Base-Base interactions energy: -624.412 where: short stacking energy: -256.017 Base-Backbone interact. energy: 2.155 local terms energy: -324.109330 where: bonds (distance) C4'-P energy: -61.260 bonds (distance) P-C4' energy: -70.727 flat angles C4'-P-C4' energy: -71.302 flat angles P-C4'-P energy: -52.697 tors. eta vs tors. theta energy: -68.123 Dist. restrs. and SS energy: 0.739 (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: 1 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -887.374091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.374091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.013943 (E_RNA) where: Base-Base interactions energy: -606.004 where: short stacking energy: -251.337 Base-Backbone interact. energy: -0.374 local terms energy: -282.635566 where: bonds (distance) C4'-P energy: -46.588 bonds (distance) P-C4' energy: -55.526 flat angles C4'-P-C4' energy: -64.783 flat angles P-C4'-P energy: -40.069 tors. eta vs tors. theta energy: -75.669 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -801.703404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.703404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.586557 (E_RNA) where: Base-Base interactions energy: -530.268 where: short stacking energy: -207.341 Base-Backbone interact. energy: -2.065 local terms energy: -270.253406 where: bonds (distance) C4'-P energy: -51.259 bonds (distance) P-C4' energy: -50.866 flat angles C4'-P-C4' energy: -61.791 flat angles P-C4'-P energy: -38.774 tors. eta vs tors. theta energy: -67.564 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -781.117545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.117545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.736508 (E_RNA) where: Base-Base interactions energy: -522.163 where: short stacking energy: -221.730 Base-Backbone interact. energy: -2.424 local terms energy: -258.149391 where: bonds (distance) C4'-P energy: -47.148 bonds (distance) P-C4' energy: -62.119 flat angles C4'-P-C4' energy: -61.796 flat angles P-C4'-P energy: -34.851 tors. eta vs tors. theta energy: -52.235 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -760.965767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.965767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.646633 (E_RNA) where: Base-Base interactions energy: -507.462 where: short stacking energy: -192.029 Base-Backbone interact. energy: -0.830 local terms energy: -253.353908 where: bonds (distance) C4'-P energy: -59.156 bonds (distance) P-C4' energy: -61.041 flat angles C4'-P-C4' energy: -49.116 flat angles P-C4'-P energy: -34.408 tors. eta vs tors. theta energy: -49.634 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -1122.664035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.664035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.373851 (E_RNA) where: Base-Base interactions energy: -769.336 where: short stacking energy: -326.443 Base-Backbone interact. energy: -0.847 local terms energy: -354.191021 where: bonds (distance) C4'-P energy: -56.384 bonds (distance) P-C4' energy: -68.844 flat angles C4'-P-C4' energy: -78.309 flat angles P-C4'-P energy: -49.965 tors. eta vs tors. theta energy: -100.689 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -1055.634437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.634437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.646915 (E_RNA) where: Base-Base interactions energy: -728.677 where: short stacking energy: -304.800 Base-Backbone interact. energy: -1.122 local terms energy: -326.848016 where: bonds (distance) C4'-P energy: -66.121 bonds (distance) P-C4' energy: -54.080 flat angles C4'-P-C4' energy: -67.903 flat angles P-C4'-P energy: -42.415 tors. eta vs tors. theta energy: -96.329 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -1049.550364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.550364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.768489 (E_RNA) where: Base-Base interactions energy: -742.021 where: short stacking energy: -296.571 Base-Backbone interact. energy: 0.555 local terms energy: -309.302215 where: bonds (distance) C4'-P energy: -58.924 bonds (distance) P-C4' energy: -56.769 flat angles C4'-P-C4' energy: -58.734 flat angles P-C4'-P energy: -43.484 tors. eta vs tors. theta energy: -91.392 Dist. restrs. and SS energy: 1.218 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -1009.177566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.177566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.266667 (E_RNA) where: Base-Base interactions energy: -708.490 where: short stacking energy: -284.338 Base-Backbone interact. energy: 0.652 local terms energy: -301.429188 where: bonds (distance) C4'-P energy: -49.941 bonds (distance) P-C4' energy: -58.465 flat angles C4'-P-C4' energy: -61.748 flat angles P-C4'-P energy: -39.959 tors. eta vs tors. theta energy: -91.316 Dist. restrs. and SS energy: 0.089 (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: 7 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -958.102416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.102416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.175042 (E_RNA) where: Base-Base interactions energy: -668.619 where: short stacking energy: -275.974 Base-Backbone interact. energy: -0.343 local terms energy: -290.213320 where: bonds (distance) C4'-P energy: -45.913 bonds (distance) P-C4' energy: -56.247 flat angles C4'-P-C4' energy: -64.890 flat angles P-C4'-P energy: -43.820 tors. eta vs tors. theta energy: -79.344 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -943.187858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.187858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.958984 (E_RNA) where: Base-Base interactions energy: -660.554 where: short stacking energy: -256.778 Base-Backbone interact. energy: -1.150 local terms energy: -282.255431 where: bonds (distance) C4'-P energy: -40.570 bonds (distance) P-C4' energy: -56.166 flat angles C4'-P-C4' energy: -69.521 flat angles P-C4'-P energy: -40.902 tors. eta vs tors. theta energy: -75.095 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -884.412504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.412504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.269609 (E_RNA) where: Base-Base interactions energy: -598.019 where: short stacking energy: -241.891 Base-Backbone interact. energy: 1.542 local terms energy: -289.792893 where: bonds (distance) C4'-P energy: -60.068 bonds (distance) P-C4' energy: -54.409 flat angles C4'-P-C4' energy: -57.143 flat angles P-C4'-P energy: -43.151 tors. eta vs tors. theta energy: -75.021 Dist. restrs. and SS energy: 1.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -830.112739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.112739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.579197 (E_RNA) where: Base-Base interactions energy: -563.944 where: short stacking energy: -239.594 Base-Backbone interact. energy: 0.535 local terms energy: -268.170053 where: bonds (distance) C4'-P energy: -60.322 bonds (distance) P-C4' energy: -55.168 flat angles C4'-P-C4' energy: -57.256 flat angles P-C4'-P energy: -34.257 tors. eta vs tors. theta energy: -61.166 Dist. restrs. and SS energy: 1.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -760.444315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.444315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.210730 (E_RNA) where: Base-Base interactions energy: -520.397 where: short stacking energy: -208.943 Base-Backbone interact. energy: -0.026 local terms energy: -240.787711 where: bonds (distance) C4'-P energy: -46.451 bonds (distance) P-C4' energy: -47.408 flat angles C4'-P-C4' energy: -57.773 flat angles P-C4'-P energy: -37.560 tors. eta vs tors. theta energy: -51.596 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -727.541277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.541277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.805592 (E_RNA) where: Base-Base interactions energy: -505.139 where: short stacking energy: -206.594 Base-Backbone interact. energy: 2.626 local terms energy: -227.291775 where: bonds (distance) C4'-P energy: -43.910 bonds (distance) P-C4' energy: -56.720 flat angles C4'-P-C4' energy: -55.871 flat angles P-C4'-P energy: -23.819 tors. eta vs tors. theta energy: -46.971 Dist. restrs. and SS energy: 2.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -1095.375224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.375224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.485208 (E_RNA) where: Base-Base interactions energy: -751.500 where: short stacking energy: -315.962 Base-Backbone interact. energy: -0.240 local terms energy: -344.745179 where: bonds (distance) C4'-P energy: -64.104 bonds (distance) P-C4' energy: -61.889 flat angles C4'-P-C4' energy: -78.238 flat angles P-C4'-P energy: -49.561 tors. eta vs tors. theta energy: -90.953 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -1075.379017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.379017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.039875 (E_RNA) where: Base-Base interactions energy: -733.367 where: short stacking energy: -316.332 Base-Backbone interact. energy: -1.064 local terms energy: -342.609194 where: bonds (distance) C4'-P energy: -57.160 bonds (distance) P-C4' energy: -58.781 flat angles C4'-P-C4' energy: -76.583 flat angles P-C4'-P energy: -49.400 tors. eta vs tors. theta energy: -100.685 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -1052.149690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.149690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.371990 (E_RNA) where: Base-Base interactions energy: -706.628 where: short stacking energy: -295.787 Base-Backbone interact. energy: -3.904 local terms energy: -342.840634 where: bonds (distance) C4'-P energy: -63.000 bonds (distance) P-C4' energy: -63.072 flat angles C4'-P-C4' energy: -66.627 flat angles P-C4'-P energy: -49.378 tors. eta vs tors. theta energy: -100.763 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -999.416865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.416865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.184697 (E_RNA) where: Base-Base interactions energy: -696.933 where: short stacking energy: -288.770 Base-Backbone interact. energy: 2.644 local terms energy: -305.895003 where: bonds (distance) C4'-P energy: -52.436 bonds (distance) P-C4' energy: -59.767 flat angles C4'-P-C4' energy: -64.841 flat angles P-C4'-P energy: -46.182 tors. eta vs tors. theta energy: -82.668 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -944.284371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.284371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.910572 (E_RNA) where: Base-Base interactions energy: -627.984 where: short stacking energy: -259.857 Base-Backbone interact. energy: -0.044 local terms energy: -316.881974 where: bonds (distance) C4'-P energy: -61.988 bonds (distance) P-C4' energy: -53.493 flat angles C4'-P-C4' energy: -73.955 flat angles P-C4'-P energy: -44.740 tors. eta vs tors. theta energy: -82.705 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -890.973926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.973926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.670370 (E_RNA) where: Base-Base interactions energy: -601.361 where: short stacking energy: -233.224 Base-Backbone interact. energy: 1.359 local terms energy: -291.668524 where: bonds (distance) C4'-P energy: -56.138 bonds (distance) P-C4' energy: -53.831 flat angles C4'-P-C4' energy: -65.530 flat angles P-C4'-P energy: -45.724 tors. eta vs tors. theta energy: -70.445 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -858.625706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.625706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.864372 (E_RNA) where: Base-Base interactions energy: -589.040 where: short stacking energy: -230.487 Base-Backbone interact. energy: -0.874 local terms energy: -269.950156 where: bonds (distance) C4'-P energy: -59.525 bonds (distance) P-C4' energy: -47.029 flat angles C4'-P-C4' energy: -58.623 flat angles P-C4'-P energy: -36.024 tors. eta vs tors. theta energy: -68.749 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -846.858517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.858517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.083047 (E_RNA) where: Base-Base interactions energy: -579.782 where: short stacking energy: -245.183 Base-Backbone interact. energy: 1.686 local terms energy: -269.987308 where: bonds (distance) C4'-P energy: -58.334 bonds (distance) P-C4' energy: -55.238 flat angles C4'-P-C4' energy: -53.386 flat angles P-C4'-P energy: -29.341 tors. eta vs tors. theta energy: -73.688 Dist. restrs. and SS energy: 1.225 (S_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: 85 Temperature: 1.300000 Total energy: -748.693491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.693491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.694556 (E_RNA) where: Base-Base interactions energy: -522.363 where: short stacking energy: -215.402 Base-Backbone interact. energy: -0.992 local terms energy: -226.339469 where: bonds (distance) C4'-P energy: -46.484 bonds (distance) P-C4' energy: -40.508 flat angles C4'-P-C4' energy: -56.741 flat angles P-C4'-P energy: -35.333 tors. eta vs tors. theta energy: -47.273 Dist. restrs. and SS energy: 1.001 (S_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: 85 Temperature: 1.350000 Total energy: -721.451788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.451788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.513804 (E_RNA) where: Base-Base interactions energy: -492.390 where: short stacking energy: -193.287 Base-Backbone interact. energy: 0.483 local terms energy: -231.606488 where: bonds (distance) C4'-P energy: -44.283 bonds (distance) P-C4' energy: -52.672 flat angles C4'-P-C4' energy: -52.354 flat angles P-C4'-P energy: -33.122 tors. eta vs tors. theta energy: -49.177 Dist. restrs. and SS energy: 2.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -1077.642187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.642187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.343249 (E_RNA) where: Base-Base interactions energy: -724.110 where: short stacking energy: -316.148 Base-Backbone interact. energy: -1.418 local terms energy: -352.815013 where: bonds (distance) C4'-P energy: -64.359 bonds (distance) P-C4' energy: -68.124 flat angles C4'-P-C4' energy: -76.221 flat angles P-C4'-P energy: -49.174 tors. eta vs tors. theta energy: -94.937 Dist. restrs. and SS energy: 0.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -1064.472879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.472879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.639681 (E_RNA) where: Base-Base interactions energy: -717.629 where: short stacking energy: -321.104 Base-Backbone interact. energy: -2.284 local terms energy: -345.727144 where: bonds (distance) C4'-P energy: -70.525 bonds (distance) P-C4' energy: -68.206 flat angles C4'-P-C4' energy: -64.790 flat angles P-C4'-P energy: -44.738 tors. eta vs tors. theta energy: -97.468 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -1029.985497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.985497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.363129 (E_RNA) where: Base-Base interactions energy: -708.048 where: short stacking energy: -302.571 Base-Backbone interact. energy: 3.332 local terms energy: -325.646868 where: bonds (distance) C4'-P energy: -60.969 bonds (distance) P-C4' energy: -63.785 flat angles C4'-P-C4' energy: -68.598 flat angles P-C4'-P energy: -38.665 tors. eta vs tors. theta energy: -93.629 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -982.551484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.551484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.428348 (E_RNA) where: Base-Base interactions energy: -687.478 where: short stacking energy: -275.852 Base-Backbone interact. energy: -1.369 local terms energy: -294.581634 where: bonds (distance) C4'-P energy: -59.511 bonds (distance) P-C4' energy: -54.645 flat angles C4'-P-C4' energy: -63.891 flat angles P-C4'-P energy: -40.270 tors. eta vs tors. theta energy: -76.264 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -1001.938534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.938534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.165468 (E_RNA) where: Base-Base interactions energy: -677.036 where: short stacking energy: -288.778 Base-Backbone interact. energy: -0.179 local terms energy: -325.951001 where: bonds (distance) C4'-P energy: -57.067 bonds (distance) P-C4' energy: -64.886 flat angles C4'-P-C4' energy: -68.086 flat angles P-C4'-P energy: -42.709 tors. eta vs tors. theta energy: -93.203 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -884.946114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.946114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.550052 (E_RNA) where: Base-Base interactions energy: -608.601 where: short stacking energy: -255.333 Base-Backbone interact. energy: -0.449 local terms energy: -277.500890 where: bonds (distance) C4'-P energy: -60.167 bonds (distance) P-C4' energy: -54.982 flat angles C4'-P-C4' energy: -48.534 flat angles P-C4'-P energy: -41.275 tors. eta vs tors. theta energy: -72.543 Dist. restrs. and SS energy: 1.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -861.211617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.211617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.828637 (E_RNA) where: Base-Base interactions energy: -613.398 where: short stacking energy: -235.736 Base-Backbone interact. energy: -0.073 local terms energy: -248.356902 where: bonds (distance) C4'-P energy: -49.918 bonds (distance) P-C4' energy: -47.719 flat angles C4'-P-C4' energy: -47.235 flat angles P-C4'-P energy: -38.435 tors. eta vs tors. theta energy: -65.050 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -804.485051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.485051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.460956 (E_RNA) where: Base-Base interactions energy: -552.850 where: short stacking energy: -229.880 Base-Backbone interact. energy: 3.601 local terms energy: -256.212088 where: bonds (distance) C4'-P energy: -49.892 bonds (distance) P-C4' energy: -48.337 flat angles C4'-P-C4' energy: -61.664 flat angles P-C4'-P energy: -34.896 tors. eta vs tors. theta energy: -61.423 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -788.760350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.760350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.595339 (E_RNA) where: Base-Base interactions energy: -552.822 where: short stacking energy: -216.368 Base-Backbone interact. energy: 5.715 local terms energy: -242.488339 where: bonds (distance) C4'-P energy: -47.538 bonds (distance) P-C4' energy: -44.309 flat angles C4'-P-C4' energy: -59.788 flat angles P-C4'-P energy: -34.298 tors. eta vs tors. theta energy: -56.556 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -704.241731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.241731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.577494 (E_RNA) where: Base-Base interactions energy: -493.715 where: short stacking energy: -187.440 Base-Backbone interact. energy: 3.137 local terms energy: -214.999614 where: bonds (distance) C4'-P energy: -35.952 bonds (distance) P-C4' energy: -50.452 flat angles C4'-P-C4' energy: -50.505 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -57.387 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -1116.538483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.538483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.424101 (E_RNA) where: Base-Base interactions energy: -773.482 where: short stacking energy: -318.562 Base-Backbone interact. energy: -3.491 local terms energy: -340.451741 where: bonds (distance) C4'-P energy: -67.043 bonds (distance) P-C4' energy: -56.144 flat angles C4'-P-C4' energy: -76.566 flat angles P-C4'-P energy: -43.672 tors. eta vs tors. theta energy: -97.026 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -1091.576490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.576490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.090221 (E_RNA) where: Base-Base interactions energy: -740.144 where: short stacking energy: -312.010 Base-Backbone interact. energy: -1.957 local terms energy: -349.989167 where: bonds (distance) C4'-P energy: -61.169 bonds (distance) P-C4' energy: -67.007 flat angles C4'-P-C4' energy: -66.034 flat angles P-C4'-P energy: -56.557 tors. eta vs tors. theta energy: -99.222 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -1030.885468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.885468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.042527 (E_RNA) where: Base-Base interactions energy: -685.160 where: short stacking energy: -275.222 Base-Backbone interact. energy: -3.140 local terms energy: -343.742595 where: bonds (distance) C4'-P energy: -68.300 bonds (distance) P-C4' energy: -69.908 flat angles C4'-P-C4' energy: -64.619 flat angles P-C4'-P energy: -51.396 tors. eta vs tors. theta energy: -89.520 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -976.349396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.349396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.801027 (E_RNA) where: Base-Base interactions energy: -657.849 where: short stacking energy: -271.607 Base-Backbone interact. energy: -0.821 local terms energy: -319.130999 where: bonds (distance) C4'-P energy: -53.475 bonds (distance) P-C4' energy: -62.065 flat angles C4'-P-C4' energy: -65.716 flat angles P-C4'-P energy: -50.913 tors. eta vs tors. theta energy: -86.963 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -978.326238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.326238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.098454 (E_RNA) where: Base-Base interactions energy: -670.938 where: short stacking energy: -283.133 Base-Backbone interact. energy: 1.886 local terms energy: -311.046817 where: bonds (distance) C4'-P energy: -56.499 bonds (distance) P-C4' energy: -60.534 flat angles C4'-P-C4' energy: -64.144 flat angles P-C4'-P energy: -49.292 tors. eta vs tors. theta energy: -80.578 Dist. restrs. and SS energy: 1.772 (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: 1 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -885.833384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.833384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.563258 (E_RNA) where: Base-Base interactions energy: -600.901 where: short stacking energy: -243.116 Base-Backbone interact. energy: -1.380 local terms energy: -284.281925 where: bonds (distance) C4'-P energy: -58.420 bonds (distance) P-C4' energy: -58.471 flat angles C4'-P-C4' energy: -61.799 flat angles P-C4'-P energy: -42.378 tors. eta vs tors. theta energy: -63.213 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -862.818824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.818824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.198174 (E_RNA) where: Base-Base interactions energy: -574.779 where: short stacking energy: -253.578 Base-Backbone interact. energy: 3.393 local terms energy: -292.812362 where: bonds (distance) C4'-P energy: -50.106 bonds (distance) P-C4' energy: -58.920 flat angles C4'-P-C4' energy: -64.287 flat angles P-C4'-P energy: -35.795 tors. eta vs tors. theta energy: -83.705 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -846.951498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.951498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.531650 (E_RNA) where: Base-Base interactions energy: -576.207 where: short stacking energy: -239.888 Base-Backbone interact. energy: -3.299 local terms energy: -268.025943 where: bonds (distance) C4'-P energy: -50.579 bonds (distance) P-C4' energy: -60.325 flat angles C4'-P-C4' energy: -55.313 flat angles P-C4'-P energy: -38.130 tors. eta vs tors. theta energy: -63.679 Dist. restrs. and SS energy: 0.580 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -765.454483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.454483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.386405 (E_RNA) where: Base-Base interactions energy: -526.018 where: short stacking energy: -210.733 Base-Backbone interact. energy: 0.226 local terms energy: -241.594326 where: bonds (distance) C4'-P energy: -35.980 bonds (distance) P-C4' energy: -58.336 flat angles C4'-P-C4' energy: -50.532 flat angles P-C4'-P energy: -39.844 tors. eta vs tors. theta energy: -56.902 Dist. restrs. and SS energy: 1.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -716.963548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.963548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.415162 (E_RNA) where: Base-Base interactions energy: -479.679 where: short stacking energy: -193.891 Base-Backbone interact. energy: -0.838 local terms energy: -237.898178 where: bonds (distance) C4'-P energy: -57.566 bonds (distance) P-C4' energy: -43.119 flat angles C4'-P-C4' energy: -46.775 flat angles P-C4'-P energy: -38.719 tors. eta vs tors. theta energy: -51.719 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -1115.956231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.956231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.057579 (E_RNA) where: Base-Base interactions energy: -775.186 where: short stacking energy: -322.851 Base-Backbone interact. energy: -0.959 local terms energy: -340.912517 where: bonds (distance) C4'-P energy: -66.205 bonds (distance) P-C4' energy: -60.576 flat angles C4'-P-C4' energy: -72.298 flat angles P-C4'-P energy: -49.274 tors. eta vs tors. theta energy: -92.559 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -1067.362377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.362377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.413637 (E_RNA) where: Base-Base interactions energy: -725.511 where: short stacking energy: -306.279 Base-Backbone interact. energy: -0.401 local terms energy: -342.501404 where: bonds (distance) C4'-P energy: -65.795 bonds (distance) P-C4' energy: -68.592 flat angles C4'-P-C4' energy: -69.276 flat angles P-C4'-P energy: -44.868 tors. eta vs tors. theta energy: -93.970 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -1043.033869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.033869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.408931 (E_RNA) where: Base-Base interactions energy: -722.876 where: short stacking energy: -301.312 Base-Backbone interact. energy: -1.546 local terms energy: -319.986970 where: bonds (distance) C4'-P energy: -60.246 bonds (distance) P-C4' energy: -45.375 flat angles C4'-P-C4' energy: -74.841 flat angles P-C4'-P energy: -50.680 tors. eta vs tors. theta energy: -88.845 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -1001.645318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.645318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.060198 (E_RNA) where: Base-Base interactions energy: -688.795 where: short stacking energy: -301.839 Base-Backbone interact. energy: -0.397 local terms energy: -313.867910 where: bonds (distance) C4'-P energy: -51.405 bonds (distance) P-C4' energy: -51.760 flat angles C4'-P-C4' energy: -65.158 flat angles P-C4'-P energy: -50.557 tors. eta vs tors. theta energy: -94.988 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -962.887408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.887408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.949067 (E_RNA) where: Base-Base interactions energy: -671.987 where: short stacking energy: -291.242 Base-Backbone interact. energy: 0.650 local terms energy: -292.611466 where: bonds (distance) C4'-P energy: -60.264 bonds (distance) P-C4' energy: -52.225 flat angles C4'-P-C4' energy: -62.403 flat angles P-C4'-P energy: -29.587 tors. eta vs tors. theta energy: -88.133 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -887.005124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.005124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.378364 (E_RNA) where: Base-Base interactions energy: -603.919 where: short stacking energy: -252.992 Base-Backbone interact. energy: 1.559 local terms energy: -286.018172 where: bonds (distance) C4'-P energy: -54.336 bonds (distance) P-C4' energy: -56.696 flat angles C4'-P-C4' energy: -64.672 flat angles P-C4'-P energy: -41.683 tors. eta vs tors. theta energy: -68.632 Dist. restrs. and SS energy: 1.373 (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: 8 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -830.905923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.905923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.660209 (E_RNA) where: Base-Base interactions energy: -575.597 where: short stacking energy: -233.706 Base-Backbone interact. energy: -1.311 local terms energy: -255.752092 where: bonds (distance) C4'-P energy: -48.964 bonds (distance) P-C4' energy: -48.716 flat angles C4'-P-C4' energy: -52.324 flat angles P-C4'-P energy: -40.793 tors. eta vs tors. theta energy: -64.956 Dist. restrs. and SS energy: 1.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -850.560042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.560042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.091522 (E_RNA) where: Base-Base interactions energy: -595.204 where: short stacking energy: -240.382 Base-Backbone interact. energy: -1.475 local terms energy: -255.412044 where: bonds (distance) C4'-P energy: -48.712 bonds (distance) P-C4' energy: -49.284 flat angles C4'-P-C4' energy: -54.707 flat angles P-C4'-P energy: -41.105 tors. eta vs tors. theta energy: -61.604 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -748.844735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.844735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.139551 (E_RNA) where: Base-Base interactions energy: -511.285 where: short stacking energy: -212.305 Base-Backbone interact. energy: -0.176 local terms energy: -238.679076 where: bonds (distance) C4'-P energy: -48.308 bonds (distance) P-C4' energy: -62.889 flat angles C4'-P-C4' energy: -49.379 flat angles P-C4'-P energy: -32.247 tors. eta vs tors. theta energy: -45.857 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -756.597740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.597740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.448653 (E_RNA) where: Base-Base interactions energy: -518.628 where: short stacking energy: -197.973 Base-Backbone interact. energy: 1.435 local terms energy: -240.255702 where: bonds (distance) C4'-P energy: -55.603 bonds (distance) P-C4' energy: -46.653 flat angles C4'-P-C4' energy: -46.793 flat angles P-C4'-P energy: -38.764 tors. eta vs tors. theta energy: -52.444 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -1106.955216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.955216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.781163 (E_RNA) where: Base-Base interactions energy: -765.152 where: short stacking energy: -317.323 Base-Backbone interact. energy: -0.077 local terms energy: -343.552251 where: bonds (distance) C4'-P energy: -59.247 bonds (distance) P-C4' energy: -67.512 flat angles C4'-P-C4' energy: -73.737 flat angles P-C4'-P energy: -52.220 tors. eta vs tors. theta energy: -90.836 Dist. restrs. and SS energy: 1.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -1091.431486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.431486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.354342 (E_RNA) where: Base-Base interactions energy: -790.515 where: short stacking energy: -301.356 Base-Backbone interact. energy: -2.605 local terms energy: -299.233895 where: bonds (distance) C4'-P energy: -53.658 bonds (distance) P-C4' energy: -46.720 flat angles C4'-P-C4' energy: -65.122 flat angles P-C4'-P energy: -44.280 tors. eta vs tors. theta energy: -89.454 Dist. restrs. and SS energy: 0.923 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -1052.428975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.428975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.713229 (E_RNA) where: Base-Base interactions energy: -717.125 where: short stacking energy: -288.114 Base-Backbone interact. energy: -0.446 local terms energy: -336.143073 where: bonds (distance) C4'-P energy: -52.871 bonds (distance) P-C4' energy: -61.777 flat angles C4'-P-C4' energy: -75.919 flat angles P-C4'-P energy: -55.929 tors. eta vs tors. theta energy: -89.646 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -1017.833530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.833530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.118266 (E_RNA) where: Base-Base interactions energy: -699.162 where: short stacking energy: -292.367 Base-Backbone interact. energy: -1.167 local terms energy: -319.788820 where: bonds (distance) C4'-P energy: -60.077 bonds (distance) P-C4' energy: -63.769 flat angles C4'-P-C4' energy: -67.843 flat angles P-C4'-P energy: -38.996 tors. eta vs tors. theta energy: -89.104 Dist. restrs. and SS energy: 2.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -977.287991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.287991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.116409 (E_RNA) where: Base-Base interactions energy: -666.571 where: short stacking energy: -285.073 Base-Backbone interact. energy: -0.908 local terms energy: -310.637001 where: bonds (distance) C4'-P energy: -54.941 bonds (distance) P-C4' energy: -55.070 flat angles C4'-P-C4' energy: -70.580 flat angles P-C4'-P energy: -43.861 tors. eta vs tors. theta energy: -86.185 Dist. restrs. and SS energy: 0.828 (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: 1 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -895.667011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.667011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.580944 (E_RNA) where: Base-Base interactions energy: -593.405 where: short stacking energy: -236.649 Base-Backbone interact. energy: 0.177 local terms energy: -304.353652 where: bonds (distance) C4'-P energy: -58.174 bonds (distance) P-C4' energy: -61.961 flat angles C4'-P-C4' energy: -68.143 flat angles P-C4'-P energy: -41.512 tors. eta vs tors. theta energy: -74.563 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. 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: -855.130745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.130745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.742421 (E_RNA) where: Base-Base interactions energy: -598.116 where: short stacking energy: -236.285 Base-Backbone interact. energy: -2.318 local terms energy: -255.308255 where: bonds (distance) C4'-P energy: -47.414 bonds (distance) P-C4' energy: -60.124 flat angles C4'-P-C4' energy: -52.168 flat angles P-C4'-P energy: -25.878 tors. eta vs tors. theta energy: -69.725 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -821.053193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.053193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.891949 (E_RNA) where: Base-Base interactions energy: -558.656 where: short stacking energy: -241.670 Base-Backbone interact. energy: -0.077 local terms energy: -264.159573 where: bonds (distance) C4'-P energy: -53.359 bonds (distance) P-C4' energy: -46.688 flat angles C4'-P-C4' energy: -54.368 flat angles P-C4'-P energy: -38.513 tors. eta vs tors. theta energy: -71.231 Dist. restrs. and SS energy: 1.839 (S_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: 89 Temperature: 1.300000 Total energy: -794.441638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.441638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.849631 (E_RNA) where: Base-Base interactions energy: -536.247 where: short stacking energy: -216.733 Base-Backbone interact. energy: -0.522 local terms energy: -258.081020 where: bonds (distance) C4'-P energy: -58.864 bonds (distance) P-C4' energy: -52.505 flat angles C4'-P-C4' energy: -56.794 flat angles P-C4'-P energy: -31.941 tors. eta vs tors. theta energy: -57.978 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -749.410467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.410467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.065324 (E_RNA) where: Base-Base interactions energy: -523.718 where: short stacking energy: -204.182 Base-Backbone interact. energy: -0.622 local terms energy: -226.724866 where: bonds (distance) C4'-P energy: -45.287 bonds (distance) P-C4' energy: -43.854 flat angles C4'-P-C4' energy: -48.977 flat angles P-C4'-P energy: -36.420 tors. eta vs tors. theta energy: -52.187 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -1092.876559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.876559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.775726 (E_RNA) where: Base-Base interactions energy: -751.495 where: short stacking energy: -299.848 Base-Backbone interact. energy: -2.874 local terms energy: -339.406931 where: bonds (distance) C4'-P energy: -62.908 bonds (distance) P-C4' energy: -67.073 flat angles C4'-P-C4' energy: -75.961 flat angles P-C4'-P energy: -48.593 tors. eta vs tors. theta energy: -84.872 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -1088.533775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.533775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.993017 (E_RNA) where: Base-Base interactions energy: -746.790 where: short stacking energy: -310.457 Base-Backbone interact. energy: -0.798 local terms energy: -342.405865 where: bonds (distance) C4'-P energy: -60.589 bonds (distance) P-C4' energy: -61.774 flat angles C4'-P-C4' energy: -78.106 flat angles P-C4'-P energy: -48.799 tors. eta vs tors. theta energy: -93.138 Dist. restrs. and SS energy: 1.459 (S_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: 90 Temperature: 1.000000 Total energy: -1023.470740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.470740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.496822 (E_RNA) where: Base-Base interactions energy: -726.368 where: short stacking energy: -301.756 Base-Backbone interact. energy: -0.206 local terms energy: -297.922861 where: bonds (distance) C4'-P energy: -47.536 bonds (distance) P-C4' energy: -58.877 flat angles C4'-P-C4' energy: -54.397 flat angles P-C4'-P energy: -45.951 tors. eta vs tors. theta energy: -91.161 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -1016.060601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.060601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.576546 (E_RNA) where: Base-Base interactions energy: -690.942 where: short stacking energy: -276.450 Base-Backbone interact. energy: -2.896 local terms energy: -322.738251 where: bonds (distance) C4'-P energy: -56.768 bonds (distance) P-C4' energy: -66.476 flat angles C4'-P-C4' energy: -65.729 flat angles P-C4'-P energy: -47.044 tors. eta vs tors. theta energy: -86.722 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -957.342677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.342677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.493972 (E_RNA) where: Base-Base interactions energy: -658.035 where: short stacking energy: -268.254 Base-Backbone interact. energy: -0.456 local terms energy: -300.002679 where: bonds (distance) C4'-P energy: -51.222 bonds (distance) P-C4' energy: -58.123 flat angles C4'-P-C4' energy: -55.728 flat angles P-C4'-P energy: -47.977 tors. eta vs tors. theta energy: -86.952 Dist. restrs. and SS energy: 1.151 (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: 90 Temperature: 1.150000 Total energy: -897.675302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.675302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.462393 (E_RNA) where: Base-Base interactions energy: -603.199 where: short stacking energy: -244.330 Base-Backbone interact. energy: 2.182 local terms energy: -298.444785 where: bonds (distance) C4'-P energy: -61.420 bonds (distance) P-C4' energy: -71.373 flat angles C4'-P-C4' energy: -62.137 flat angles P-C4'-P energy: -33.323 tors. eta vs tors. theta energy: -70.191 Dist. restrs. and SS energy: 1.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -854.268292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.268292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.213076 (E_RNA) where: Base-Base interactions energy: -568.437 where: short stacking energy: -235.247 Base-Backbone interact. energy: -2.089 local terms energy: -285.686510 where: bonds (distance) C4'-P energy: -63.469 bonds (distance) P-C4' energy: -52.254 flat angles C4'-P-C4' energy: -69.430 flat angles P-C4'-P energy: -29.949 tors. eta vs tors. theta energy: -70.584 Dist. restrs. and SS energy: 1.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -854.968890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.968890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.513198 (E_RNA) where: Base-Base interactions energy: -560.360 where: short stacking energy: -237.242 Base-Backbone interact. energy: -1.363 local terms energy: -293.790276 where: bonds (distance) C4'-P energy: -52.277 bonds (distance) P-C4' energy: -61.904 flat angles C4'-P-C4' energy: -62.567 flat angles P-C4'-P energy: -38.318 tors. eta vs tors. theta energy: -78.724 Dist. restrs. and SS energy: 0.544 (S_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: 90 Temperature: 1.300000 Total energy: -782.075072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.075072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.320129 (E_RNA) where: Base-Base interactions energy: -526.844 where: short stacking energy: -206.707 Base-Backbone interact. energy: -3.216 local terms energy: -253.260368 where: bonds (distance) C4'-P energy: -53.071 bonds (distance) P-C4' energy: -56.686 flat angles C4'-P-C4' energy: -55.178 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -62.652 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -706.092912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.092912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.997577 (E_RNA) where: Base-Base interactions energy: -475.937 where: short stacking energy: -182.240 Base-Backbone interact. energy: -0.945 local terms energy: -230.115744 where: bonds (distance) C4'-P energy: -38.430 bonds (distance) P-C4' energy: -53.192 flat angles C4'-P-C4' energy: -54.226 flat angles P-C4'-P energy: -44.959 tors. eta vs tors. theta energy: -39.309 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -1086.368758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.368758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.180173 (E_RNA) where: Base-Base interactions energy: -754.848 where: short stacking energy: -295.360 Base-Backbone interact. energy: -0.707 local terms energy: -331.624667 where: bonds (distance) C4'-P energy: -62.466 bonds (distance) P-C4' energy: -57.872 flat angles C4'-P-C4' energy: -74.870 flat angles P-C4'-P energy: -49.591 tors. eta vs tors. theta energy: -86.825 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -1079.699971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.699971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.808176 (E_RNA) where: Base-Base interactions energy: -739.243 where: short stacking energy: -301.796 Base-Backbone interact. energy: -2.426 local terms energy: -340.139227 where: bonds (distance) C4'-P energy: -59.587 bonds (distance) P-C4' energy: -64.189 flat angles C4'-P-C4' energy: -77.440 flat angles P-C4'-P energy: -44.501 tors. eta vs tors. theta energy: -94.423 Dist. restrs. and SS energy: 2.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -1037.866623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.866623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.171701 (E_RNA) where: Base-Base interactions energy: -718.769 where: short stacking energy: -284.773 Base-Backbone interact. energy: -1.411 local terms energy: -318.991576 where: bonds (distance) C4'-P energy: -54.855 bonds (distance) P-C4' energy: -59.856 flat angles C4'-P-C4' energy: -68.267 flat angles P-C4'-P energy: -48.888 tors. eta vs tors. theta energy: -87.126 Dist. restrs. and SS energy: 1.305 (S_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: -998.203360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.203360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.899490 (E_RNA) where: Base-Base interactions energy: -675.902 where: short stacking energy: -292.456 Base-Backbone interact. energy: -0.973 local terms energy: -322.024916 where: bonds (distance) C4'-P energy: -62.644 bonds (distance) P-C4' energy: -56.800 flat angles C4'-P-C4' energy: -63.507 flat angles P-C4'-P energy: -46.500 tors. eta vs tors. theta energy: -92.574 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -987.179727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.179727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.800493 (E_RNA) where: Base-Base interactions energy: -680.904 where: short stacking energy: -275.639 Base-Backbone interact. energy: -0.975 local terms energy: -305.921491 where: bonds (distance) C4'-P energy: -57.324 bonds (distance) P-C4' energy: -64.904 flat angles C4'-P-C4' energy: -60.438 flat angles P-C4'-P energy: -40.218 tors. eta vs tors. theta energy: -83.038 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -892.703698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.703698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.175643 (E_RNA) where: Base-Base interactions energy: -631.934 where: short stacking energy: -259.758 Base-Backbone interact. energy: 4.632 local terms energy: -266.874374 where: bonds (distance) C4'-P energy: -60.668 bonds (distance) P-C4' energy: -50.509 flat angles C4'-P-C4' energy: -48.588 flat angles P-C4'-P energy: -31.822 tors. eta vs tors. theta energy: -75.288 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -859.932875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.932875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.747480 (E_RNA) where: Base-Base interactions energy: -579.210 where: short stacking energy: -222.497 Base-Backbone interact. energy: -1.342 local terms energy: -280.194950 where: bonds (distance) C4'-P energy: -59.691 bonds (distance) P-C4' energy: -58.636 flat angles C4'-P-C4' energy: -52.330 flat angles P-C4'-P energy: -35.982 tors. eta vs tors. theta energy: -73.556 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -840.543048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.543048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.315862 (E_RNA) where: Base-Base interactions energy: -568.298 where: short stacking energy: -228.855 Base-Backbone interact. energy: -2.225 local terms energy: -270.792889 where: bonds (distance) C4'-P energy: -54.965 bonds (distance) P-C4' energy: -52.013 flat angles C4'-P-C4' energy: -62.200 flat angles P-C4'-P energy: -33.321 tors. eta vs tors. theta energy: -68.294 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -794.048473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.048473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.556710 (E_RNA) where: Base-Base interactions energy: -552.197 where: short stacking energy: -221.864 Base-Backbone interact. energy: -1.222 local terms energy: -242.138164 where: bonds (distance) C4'-P energy: -47.603 bonds (distance) P-C4' energy: -53.244 flat angles C4'-P-C4' energy: -49.225 flat angles P-C4'-P energy: -31.246 tors. eta vs tors. theta energy: -60.820 Dist. restrs. and SS energy: 1.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -750.401123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.401123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.287737 (E_RNA) where: Base-Base interactions energy: -519.309 where: short stacking energy: -186.538 Base-Backbone interact. energy: 0.911 local terms energy: -234.889800 where: bonds (distance) C4'-P energy: -49.110 bonds (distance) P-C4' energy: -59.893 flat angles C4'-P-C4' energy: -42.140 flat angles P-C4'-P energy: -36.611 tors. eta vs tors. theta energy: -47.136 Dist. restrs. and SS energy: 2.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -1123.272423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.272423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.372904 (E_RNA) where: Base-Base interactions energy: -765.840 where: short stacking energy: -308.578 Base-Backbone interact. energy: -1.845 local terms energy: -356.687560 where: bonds (distance) C4'-P energy: -63.456 bonds (distance) P-C4' energy: -68.421 flat angles C4'-P-C4' energy: -72.796 flat angles P-C4'-P energy: -54.625 tors. eta vs tors. theta energy: -97.390 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -1068.934851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.934851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.410237 (E_RNA) where: Base-Base interactions energy: -734.635 where: short stacking energy: -304.953 Base-Backbone interact. energy: -1.556 local terms energy: -334.219120 where: bonds (distance) C4'-P energy: -57.408 bonds (distance) P-C4' energy: -67.821 flat angles C4'-P-C4' energy: -73.100 flat angles P-C4'-P energy: -48.674 tors. eta vs tors. theta energy: -87.216 Dist. restrs. and SS energy: 1.475 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -1017.701481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.701481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.184047 (E_RNA) where: Base-Base interactions energy: -703.912 where: short stacking energy: -284.184 Base-Backbone interact. energy: -1.849 local terms energy: -312.422993 where: bonds (distance) C4'-P energy: -61.216 bonds (distance) P-C4' energy: -55.336 flat angles C4'-P-C4' energy: -68.011 flat angles P-C4'-P energy: -43.359 tors. eta vs tors. theta energy: -84.501 Dist. restrs. and SS energy: 0.483 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -997.416005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.416005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.966113 (E_RNA) where: Base-Base interactions energy: -682.802 where: short stacking energy: -274.156 Base-Backbone interact. energy: -0.117 local terms energy: -317.047251 where: bonds (distance) C4'-P energy: -59.647 bonds (distance) P-C4' energy: -54.515 flat angles C4'-P-C4' energy: -71.997 flat angles P-C4'-P energy: -47.097 tors. eta vs tors. theta energy: -83.791 Dist. restrs. and SS energy: 2.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -949.385796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.385796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.213406 (E_RNA) where: Base-Base interactions energy: -648.593 where: short stacking energy: -275.466 Base-Backbone interact. energy: -4.034 local terms energy: -297.586055 where: bonds (distance) C4'-P energy: -52.954 bonds (distance) P-C4' energy: -45.582 flat angles C4'-P-C4' energy: -74.950 flat angles P-C4'-P energy: -44.008 tors. eta vs tors. theta energy: -80.092 Dist. restrs. and SS energy: 0.828 (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: 1 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -880.112730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.112730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.344958 (E_RNA) where: Base-Base interactions energy: -601.266 where: short stacking energy: -260.561 Base-Backbone interact. energy: -0.622 local terms energy: -279.456802 where: bonds (distance) C4'-P energy: -51.036 bonds (distance) P-C4' energy: -52.442 flat angles C4'-P-C4' energy: -58.066 flat angles P-C4'-P energy: -42.011 tors. eta vs tors. theta energy: -75.901 Dist. restrs. and SS energy: 1.232 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -865.507884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.507884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.706111 (E_RNA) where: Base-Base interactions energy: -618.800 where: short stacking energy: -241.869 Base-Backbone interact. energy: 1.560 local terms energy: -249.466353 where: bonds (distance) C4'-P energy: -55.890 bonds (distance) P-C4' energy: -48.708 flat angles C4'-P-C4' energy: -51.242 flat angles P-C4'-P energy: -36.897 tors. eta vs tors. theta energy: -56.729 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -809.795801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.795801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.867255 (E_RNA) where: Base-Base interactions energy: -577.697 where: short stacking energy: -228.881 Base-Backbone interact. energy: -1.043 local terms energy: -232.127286 where: bonds (distance) C4'-P energy: -49.081 bonds (distance) P-C4' energy: -33.637 flat angles C4'-P-C4' energy: -46.413 flat angles P-C4'-P energy: -34.284 tors. eta vs tors. theta energy: -68.712 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -778.752749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.752749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.753285 (E_RNA) where: Base-Base interactions energy: -524.869 where: short stacking energy: -219.462 Base-Backbone interact. energy: -3.034 local terms energy: -252.850547 where: bonds (distance) C4'-P energy: -47.408 bonds (distance) P-C4' energy: -53.346 flat angles C4'-P-C4' energy: -57.409 flat angles P-C4'-P energy: -44.980 tors. eta vs tors. theta energy: -49.707 Dist. restrs. and SS energy: 2.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -757.633925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.633925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.743044 (E_RNA) where: Base-Base interactions energy: -523.915 where: short stacking energy: -207.893 Base-Backbone interact. energy: -0.314 local terms energy: -234.514211 where: bonds (distance) C4'-P energy: -42.083 bonds (distance) P-C4' energy: -52.065 flat angles C4'-P-C4' energy: -49.987 flat angles P-C4'-P energy: -42.941 tors. eta vs tors. theta energy: -47.438 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -1126.008534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.008534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.948296 (E_RNA) where: Base-Base interactions energy: -780.957 where: short stacking energy: -313.373 Base-Backbone interact. energy: -1.518 local terms energy: -344.473257 where: bonds (distance) C4'-P energy: -65.656 bonds (distance) P-C4' energy: -65.087 flat angles C4'-P-C4' energy: -72.979 flat angles P-C4'-P energy: -46.190 tors. eta vs tors. theta energy: -94.562 Dist. restrs. and SS energy: 0.940 (S_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: 93 Temperature: 0.950000 Total energy: -1050.850064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.850064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.645933 (E_RNA) where: Base-Base interactions energy: -719.365 where: short stacking energy: -306.121 Base-Backbone interact. energy: -0.800 local terms energy: -332.481127 where: bonds (distance) C4'-P energy: -64.821 bonds (distance) P-C4' energy: -60.467 flat angles C4'-P-C4' energy: -68.108 flat angles P-C4'-P energy: -45.488 tors. eta vs tors. theta energy: -93.597 Dist. restrs. and SS energy: 1.796 (S_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: 93 Temperature: 1.000000 Total energy: -1038.979664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.979664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.823107 (E_RNA) where: Base-Base interactions energy: -707.648 where: short stacking energy: -294.039 Base-Backbone interact. energy: -0.789 local terms energy: -332.385834 where: bonds (distance) C4'-P energy: -66.503 bonds (distance) P-C4' energy: -54.353 flat angles C4'-P-C4' energy: -76.074 flat angles P-C4'-P energy: -47.839 tors. eta vs tors. theta energy: -87.617 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -1020.103915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.103915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.000258 (E_RNA) where: Base-Base interactions energy: -706.684 where: short stacking energy: -282.790 Base-Backbone interact. energy: -0.798 local terms energy: -314.518073 where: bonds (distance) C4'-P energy: -58.279 bonds (distance) P-C4' energy: -50.017 flat angles C4'-P-C4' energy: -71.276 flat angles P-C4'-P energy: -42.636 tors. eta vs tors. theta energy: -92.310 Dist. restrs. and SS energy: 1.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -994.039867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.039867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.964708 (E_RNA) where: Base-Base interactions energy: -676.940 where: short stacking energy: -291.195 Base-Backbone interact. energy: -1.380 local terms energy: -316.645297 where: bonds (distance) C4'-P energy: -59.663 bonds (distance) P-C4' energy: -53.132 flat angles C4'-P-C4' energy: -69.720 flat angles P-C4'-P energy: -44.225 tors. eta vs tors. theta energy: -89.906 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -892.847890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.847890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.039862 (E_RNA) where: Base-Base interactions energy: -614.528 where: short stacking energy: -254.961 Base-Backbone interact. energy: 1.474 local terms energy: -280.985922 where: bonds (distance) C4'-P energy: -51.291 bonds (distance) P-C4' energy: -63.872 flat angles C4'-P-C4' energy: -60.453 flat angles P-C4'-P energy: -28.779 tors. eta vs tors. theta energy: -76.591 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -873.845002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.845002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.663587 (E_RNA) where: Base-Base interactions energy: -601.347 where: short stacking energy: -242.792 Base-Backbone interact. energy: 0.502 local terms energy: -273.818547 where: bonds (distance) C4'-P energy: -62.442 bonds (distance) P-C4' energy: -55.390 flat angles C4'-P-C4' energy: -60.076 flat angles P-C4'-P energy: -33.508 tors. eta vs tors. theta energy: -62.402 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -828.787114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.787114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.824974 (E_RNA) where: Base-Base interactions energy: -575.024 where: short stacking energy: -225.477 Base-Backbone interact. energy: -0.845 local terms energy: -253.956328 where: bonds (distance) C4'-P energy: -38.355 bonds (distance) P-C4' energy: -58.593 flat angles C4'-P-C4' energy: -59.612 flat angles P-C4'-P energy: -34.892 tors. eta vs tors. theta energy: -62.505 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -772.829744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.829744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.347578 (E_RNA) where: Base-Base interactions energy: -504.805 where: short stacking energy: -212.960 Base-Backbone interact. energy: -0.676 local terms energy: -268.866877 where: bonds (distance) C4'-P energy: -40.600 bonds (distance) P-C4' energy: -60.361 flat angles C4'-P-C4' energy: -62.864 flat angles P-C4'-P energy: -41.632 tors. eta vs tors. theta energy: -63.410 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -761.452145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.452145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.376362 (E_RNA) where: Base-Base interactions energy: -519.974 where: short stacking energy: -216.815 Base-Backbone interact. energy: -1.420 local terms energy: -240.982148 where: bonds (distance) C4'-P energy: -43.211 bonds (distance) P-C4' energy: -57.721 flat angles C4'-P-C4' energy: -45.455 flat angles P-C4'-P energy: -35.804 tors. eta vs tors. theta energy: -58.790 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -1121.342804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.342804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.405584 (E_RNA) where: Base-Base interactions energy: -770.805 where: short stacking energy: -315.979 Base-Backbone interact. energy: -2.726 local terms energy: -348.874786 where: bonds (distance) C4'-P energy: -70.539 bonds (distance) P-C4' energy: -60.504 flat angles C4'-P-C4' energy: -71.272 flat angles P-C4'-P energy: -52.953 tors. eta vs tors. theta energy: -93.607 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -1048.731334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.731334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.715929 (E_RNA) where: Base-Base interactions energy: -715.851 where: short stacking energy: -316.646 Base-Backbone interact. energy: 3.034 local terms energy: -336.899070 where: bonds (distance) C4'-P energy: -59.946 bonds (distance) P-C4' energy: -71.930 flat angles C4'-P-C4' energy: -67.548 flat angles P-C4'-P energy: -52.053 tors. eta vs tors. theta energy: -85.423 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -1057.882731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.882731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.851656 (E_RNA) where: Base-Base interactions energy: -728.862 where: short stacking energy: -312.963 Base-Backbone interact. energy: -1.176 local terms energy: -328.813959 where: bonds (distance) C4'-P energy: -61.636 bonds (distance) P-C4' energy: -58.194 flat angles C4'-P-C4' energy: -71.209 flat angles P-C4'-P energy: -50.416 tors. eta vs tors. theta energy: -87.360 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -1027.274949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.274949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.066296 (E_RNA) where: Base-Base interactions energy: -706.350 where: short stacking energy: -293.502 Base-Backbone interact. energy: 1.460 local terms energy: -324.176719 where: bonds (distance) C4'-P energy: -59.716 bonds (distance) P-C4' energy: -55.924 flat angles C4'-P-C4' energy: -63.937 flat angles P-C4'-P energy: -50.460 tors. eta vs tors. theta energy: -94.139 Dist. restrs. and SS energy: 1.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -975.967418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.967418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.338981 (E_RNA) where: Base-Base interactions energy: -667.295 where: short stacking energy: -261.951 Base-Backbone interact. energy: 1.043 local terms energy: -311.086967 where: bonds (distance) C4'-P energy: -61.515 bonds (distance) P-C4' energy: -64.718 flat angles C4'-P-C4' energy: -55.885 flat angles P-C4'-P energy: -49.329 tors. eta vs tors. theta energy: -79.640 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -918.427760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.427760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.377412 (E_RNA) where: Base-Base interactions energy: -646.948 where: short stacking energy: -265.050 Base-Backbone interact. energy: -0.837 local terms energy: -271.592535 where: bonds (distance) C4'-P energy: -50.080 bonds (distance) P-C4' energy: -56.031 flat angles C4'-P-C4' energy: -51.389 flat angles P-C4'-P energy: -36.140 tors. eta vs tors. theta energy: -77.951 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -885.073886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.073886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.136570 (E_RNA) where: Base-Base interactions energy: -598.047 where: short stacking energy: -227.043 Base-Backbone interact. energy: -1.889 local terms energy: -286.199936 where: bonds (distance) C4'-P energy: -57.298 bonds (distance) P-C4' energy: -59.163 flat angles C4'-P-C4' energy: -60.988 flat angles P-C4'-P energy: -44.308 tors. eta vs tors. theta energy: -64.443 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -818.727340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.727340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.276481 (E_RNA) where: Base-Base interactions energy: -545.741 where: short stacking energy: -221.027 Base-Backbone interact. energy: -3.613 local terms energy: -270.923037 where: bonds (distance) C4'-P energy: -47.956 bonds (distance) P-C4' energy: -58.958 flat angles C4'-P-C4' energy: -55.700 flat angles P-C4'-P energy: -43.459 tors. eta vs tors. theta energy: -64.850 Dist. restrs. and SS energy: 1.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -778.288756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.288756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.814959 (E_RNA) where: Base-Base interactions energy: -535.635 where: short stacking energy: -210.330 Base-Backbone interact. energy: 1.069 local terms energy: -244.248927 where: bonds (distance) C4'-P energy: -55.747 bonds (distance) P-C4' energy: -57.814 flat angles C4'-P-C4' energy: -41.409 flat angles P-C4'-P energy: -35.895 tors. eta vs tors. theta energy: -53.383 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -769.881045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.881045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.942480 (E_RNA) where: Base-Base interactions energy: -511.336 where: short stacking energy: -210.137 Base-Backbone interact. energy: -1.393 local terms energy: -258.213682 where: bonds (distance) C4'-P energy: -49.863 bonds (distance) P-C4' energy: -54.068 flat angles C4'-P-C4' energy: -56.157 flat angles P-C4'-P energy: -39.003 tors. eta vs tors. theta energy: -59.122 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -1120.732012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.732012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.891338 (E_RNA) where: Base-Base interactions energy: -777.623 where: short stacking energy: -320.401 Base-Backbone interact. energy: -0.325 local terms energy: -343.943122 where: bonds (distance) C4'-P energy: -63.755 bonds (distance) P-C4' energy: -57.936 flat angles C4'-P-C4' energy: -66.308 flat angles P-C4'-P energy: -57.872 tors. eta vs tors. theta energy: -98.073 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -1084.704782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.704782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.401840 (E_RNA) where: Base-Base interactions energy: -742.971 where: short stacking energy: -329.390 Base-Backbone interact. energy: -0.919 local terms energy: -341.511949 where: bonds (distance) C4'-P energy: -61.841 bonds (distance) P-C4' energy: -60.645 flat angles C4'-P-C4' energy: -72.883 flat angles P-C4'-P energy: -46.231 tors. eta vs tors. theta energy: -99.912 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -1022.408574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.408574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.951784 (E_RNA) where: Base-Base interactions energy: -698.662 where: short stacking energy: -294.810 Base-Backbone interact. energy: -1.163 local terms energy: -323.126622 where: bonds (distance) C4'-P energy: -54.523 bonds (distance) P-C4' energy: -60.949 flat angles C4'-P-C4' energy: -71.410 flat angles P-C4'-P energy: -39.912 tors. eta vs tors. theta energy: -96.333 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -1008.614398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.614398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.215464 (E_RNA) where: Base-Base interactions energy: -698.134 where: short stacking energy: -282.736 Base-Backbone interact. energy: -0.587 local terms energy: -311.494469 where: bonds (distance) C4'-P energy: -58.758 bonds (distance) P-C4' energy: -64.378 flat angles C4'-P-C4' energy: -63.904 flat angles P-C4'-P energy: -45.966 tors. eta vs tors. theta energy: -78.489 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -967.946372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.946372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.211492 (E_RNA) where: Base-Base interactions energy: -674.956 where: short stacking energy: -275.490 Base-Backbone interact. energy: -1.390 local terms energy: -293.864926 where: bonds (distance) C4'-P energy: -57.331 bonds (distance) P-C4' energy: -48.483 flat angles C4'-P-C4' energy: -65.762 flat angles P-C4'-P energy: -39.732 tors. eta vs tors. theta energy: -82.557 Dist. restrs. and SS energy: 2.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -859.092761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.092761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.794381 (E_RNA) where: Base-Base interactions energy: -576.146 where: short stacking energy: -237.302 Base-Backbone interact. energy: -3.229 local terms energy: -280.420033 where: bonds (distance) C4'-P energy: -51.822 bonds (distance) P-C4' energy: -54.360 flat angles C4'-P-C4' energy: -62.117 flat angles P-C4'-P energy: -44.118 tors. eta vs tors. theta energy: -68.003 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -857.337437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.337437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.015023 (E_RNA) where: Base-Base interactions energy: -583.986 where: short stacking energy: -247.104 Base-Backbone interact. energy: -1.719 local terms energy: -273.309884 where: bonds (distance) C4'-P energy: -51.164 bonds (distance) P-C4' energy: -57.440 flat angles C4'-P-C4' energy: -58.307 flat angles P-C4'-P energy: -35.513 tors. eta vs tors. theta energy: -70.887 Dist. restrs. and SS energy: 1.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -806.102045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.102045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.965021 (E_RNA) where: Base-Base interactions energy: -546.118 where: short stacking energy: -227.101 Base-Backbone interact. energy: -0.177 local terms energy: -260.669581 where: bonds (distance) C4'-P energy: -48.662 bonds (distance) P-C4' energy: -54.533 flat angles C4'-P-C4' energy: -61.469 flat angles P-C4'-P energy: -36.060 tors. eta vs tors. theta energy: -59.945 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -760.341400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.341400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.566435 (E_RNA) where: Base-Base interactions energy: -509.532 where: short stacking energy: -205.949 Base-Backbone interact. energy: -0.733 local terms energy: -251.301523 where: bonds (distance) C4'-P energy: -42.995 bonds (distance) P-C4' energy: -65.451 flat angles C4'-P-C4' energy: -50.610 flat angles P-C4'-P energy: -32.099 tors. eta vs tors. theta energy: -60.146 Dist. restrs. and SS energy: 1.225 (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: 10 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -745.153184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.153184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.272653 (E_RNA) where: Base-Base interactions energy: -494.172 where: short stacking energy: -199.952 Base-Backbone interact. energy: 0.358 local terms energy: -252.459101 where: bonds (distance) C4'-P energy: -50.634 bonds (distance) P-C4' energy: -57.321 flat angles C4'-P-C4' energy: -56.114 flat angles P-C4'-P energy: -38.154 tors. eta vs tors. theta energy: -50.237 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -1120.292991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.292991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.192408 (E_RNA) where: Base-Base interactions energy: -767.169 where: short stacking energy: -297.295 Base-Backbone interact. energy: -1.185 local terms energy: -353.838507 where: bonds (distance) C4'-P energy: -65.360 bonds (distance) P-C4' energy: -69.173 flat angles C4'-P-C4' energy: -70.464 flat angles P-C4'-P energy: -48.836 tors. eta vs tors. theta energy: -100.006 Dist. restrs. and SS energy: 1.899 (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: 5 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -1067.991817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.991817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.072582 (E_RNA) where: Base-Base interactions energy: -727.066 where: short stacking energy: -304.597 Base-Backbone interact. energy: -1.430 local terms energy: -341.576473 where: bonds (distance) C4'-P energy: -61.321 bonds (distance) P-C4' energy: -60.608 flat angles C4'-P-C4' energy: -68.084 flat angles P-C4'-P energy: -49.434 tors. eta vs tors. theta energy: -102.130 Dist. restrs. and SS energy: 2.081 (S_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: 96 Temperature: 1.000000 Total energy: -1041.715981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.715981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.508369 (E_RNA) where: Base-Base interactions energy: -711.257 where: short stacking energy: -318.120 Base-Backbone interact. energy: -1.660 local terms energy: -330.590967 where: bonds (distance) C4'-P energy: -55.131 bonds (distance) P-C4' energy: -58.026 flat angles C4'-P-C4' energy: -74.502 flat angles P-C4'-P energy: -43.759 tors. eta vs tors. theta energy: -99.173 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -985.037890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.037890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.159391 (E_RNA) where: Base-Base interactions energy: -663.308 where: short stacking energy: -265.018 Base-Backbone interact. energy: 1.355 local terms energy: -324.206472 where: bonds (distance) C4'-P energy: -69.524 bonds (distance) P-C4' energy: -54.692 flat angles C4'-P-C4' energy: -64.772 flat angles P-C4'-P energy: -44.077 tors. eta vs tors. theta energy: -91.141 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -995.050984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.050984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.633341 (E_RNA) where: Base-Base interactions energy: -683.950 where: short stacking energy: -290.041 Base-Backbone interact. energy: -2.670 local terms energy: -310.012543 where: bonds (distance) C4'-P energy: -59.288 bonds (distance) P-C4' energy: -48.526 flat angles C4'-P-C4' energy: -66.732 flat angles P-C4'-P energy: -45.472 tors. eta vs tors. theta energy: -89.994 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -891.029372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.029372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.631699 (E_RNA) where: Base-Base interactions energy: -613.585 where: short stacking energy: -241.451 Base-Backbone interact. energy: -0.336 local terms energy: -277.710894 where: bonds (distance) C4'-P energy: -55.723 bonds (distance) P-C4' energy: -58.908 flat angles C4'-P-C4' energy: -60.752 flat angles P-C4'-P energy: -30.203 tors. eta vs tors. theta energy: -72.125 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -873.431118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.431118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.782093 (E_RNA) where: Base-Base interactions energy: -606.667 where: short stacking energy: -246.067 Base-Backbone interact. energy: -1.520 local terms energy: -265.594956 where: bonds (distance) C4'-P energy: -45.014 bonds (distance) P-C4' energy: -56.531 flat angles C4'-P-C4' energy: -42.416 flat angles P-C4'-P energy: -49.581 tors. eta vs tors. theta energy: -72.053 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -795.038968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.038968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.305372 (E_RNA) where: Base-Base interactions energy: -534.285 where: short stacking energy: -227.043 Base-Backbone interact. energy: -1.470 local terms energy: -260.551228 where: bonds (distance) C4'-P energy: -46.639 bonds (distance) P-C4' energy: -54.743 flat angles C4'-P-C4' energy: -51.653 flat angles P-C4'-P energy: -40.233 tors. eta vs tors. theta energy: -67.283 Dist. restrs. and SS energy: 1.266 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -775.974647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.974647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.201497 (E_RNA) where: Base-Base interactions energy: -529.191 where: short stacking energy: -211.302 Base-Backbone interact. energy: -1.476 local terms energy: -246.534837 where: bonds (distance) C4'-P energy: -51.619 bonds (distance) P-C4' energy: -45.217 flat angles C4'-P-C4' energy: -50.358 flat angles P-C4'-P energy: -39.280 tors. eta vs tors. theta energy: -60.061 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -766.406636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.406636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.849321 (E_RNA) where: Base-Base interactions energy: -523.452 where: short stacking energy: -212.199 Base-Backbone interact. energy: 0.657 local terms energy: -245.054943 where: bonds (distance) C4'-P energy: -47.137 bonds (distance) P-C4' energy: -55.914 flat angles C4'-P-C4' energy: -51.370 flat angles P-C4'-P energy: -34.241 tors. eta vs tors. theta energy: -56.392 Dist. restrs. and SS energy: 1.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -1101.114313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.114313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.093353 (E_RNA) where: Base-Base interactions energy: -745.252 where: short stacking energy: -328.948 Base-Backbone interact. energy: -0.269 local terms energy: -356.572660 where: bonds (distance) C4'-P energy: -61.697 bonds (distance) P-C4' energy: -63.933 flat angles C4'-P-C4' energy: -78.331 flat angles P-C4'-P energy: -49.011 tors. eta vs tors. theta energy: -103.600 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -1052.111368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.111368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.147250 (E_RNA) where: Base-Base interactions energy: -723.550 where: short stacking energy: -303.935 Base-Backbone interact. energy: -1.585 local terms energy: -328.012697 where: bonds (distance) C4'-P energy: -65.532 bonds (distance) P-C4' energy: -56.484 flat angles C4'-P-C4' energy: -66.939 flat angles P-C4'-P energy: -47.116 tors. eta vs tors. theta energy: -91.942 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -1002.520141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.520141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.822152 (E_RNA) where: Base-Base interactions energy: -670.201 where: short stacking energy: -279.423 Base-Backbone interact. energy: -0.780 local terms energy: -331.840762 where: bonds (distance) C4'-P energy: -61.445 bonds (distance) P-C4' energy: -66.317 flat angles C4'-P-C4' energy: -72.998 flat angles P-C4'-P energy: -51.985 tors. eta vs tors. theta energy: -79.095 Dist. restrs. and SS energy: 0.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -1022.640805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.640805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.755065 (E_RNA) where: Base-Base interactions energy: -700.292 where: short stacking energy: -288.667 Base-Backbone interact. energy: -0.580 local terms energy: -322.883087 where: bonds (distance) C4'-P energy: -61.540 bonds (distance) P-C4' energy: -55.026 flat angles C4'-P-C4' energy: -71.921 flat angles P-C4'-P energy: -38.884 tors. eta vs tors. theta energy: -95.511 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -981.142644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.142644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.973122 (E_RNA) where: Base-Base interactions energy: -678.964 where: short stacking energy: -266.532 Base-Backbone interact. energy: -1.056 local terms energy: -301.952823 where: bonds (distance) C4'-P energy: -54.667 bonds (distance) P-C4' energy: -65.313 flat angles C4'-P-C4' energy: -59.588 flat angles P-C4'-P energy: -32.166 tors. eta vs tors. theta energy: -90.218 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -909.583106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.583106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.843952 (E_RNA) where: Base-Base interactions energy: -614.226 where: short stacking energy: -245.134 Base-Backbone interact. energy: -0.812 local terms energy: -295.806175 where: bonds (distance) C4'-P energy: -61.490 bonds (distance) P-C4' energy: -59.585 flat angles C4'-P-C4' energy: -60.112 flat angles P-C4'-P energy: -46.360 tors. eta vs tors. theta energy: -68.260 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -872.130749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.130749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.498201 (E_RNA) where: Base-Base interactions energy: -617.181 where: short stacking energy: -266.074 Base-Backbone interact. energy: 0.396 local terms energy: -256.712707 where: bonds (distance) C4'-P energy: -47.668 bonds (distance) P-C4' energy: -45.108 flat angles C4'-P-C4' energy: -63.116 flat angles P-C4'-P energy: -37.092 tors. eta vs tors. theta energy: -63.730 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -824.052802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.052802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.290087 (E_RNA) where: Base-Base interactions energy: -574.116 where: short stacking energy: -230.061 Base-Backbone interact. energy: -2.055 local terms energy: -249.119642 where: bonds (distance) C4'-P energy: -50.044 bonds (distance) P-C4' energy: -54.387 flat angles C4'-P-C4' energy: -47.341 flat angles P-C4'-P energy: -36.840 tors. eta vs tors. theta energy: -60.508 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -756.955373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.955373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.694418 (E_RNA) where: Base-Base interactions energy: -520.178 where: short stacking energy: -201.139 Base-Backbone interact. energy: -0.047 local terms energy: -238.470056 where: bonds (distance) C4'-P energy: -37.507 bonds (distance) P-C4' energy: -57.329 flat angles C4'-P-C4' energy: -49.912 flat angles P-C4'-P energy: -42.412 tors. eta vs tors. theta energy: -51.309 Dist. restrs. and SS energy: 1.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -741.785079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.785079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.830535 (E_RNA) where: Base-Base interactions energy: -521.669 where: short stacking energy: -203.696 Base-Backbone interact. energy: -0.284 local terms energy: -220.877696 where: bonds (distance) C4'-P energy: -45.729 bonds (distance) P-C4' energy: -48.959 flat angles C4'-P-C4' energy: -38.574 flat angles P-C4'-P energy: -25.700 tors. eta vs tors. theta energy: -61.916 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -1122.093087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.093087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.018775 (E_RNA) where: Base-Base interactions energy: -769.995 where: short stacking energy: -325.258 Base-Backbone interact. energy: -0.098 local terms energy: -352.925332 where: bonds (distance) C4'-P energy: -67.129 bonds (distance) P-C4' energy: -72.280 flat angles C4'-P-C4' energy: -66.179 flat angles P-C4'-P energy: -52.346 tors. eta vs tors. theta energy: -94.992 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -1065.661432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.661432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.018570 (E_RNA) where: Base-Base interactions energy: -725.093 where: short stacking energy: -315.664 Base-Backbone interact. energy: 1.657 local terms energy: -343.582396 where: bonds (distance) C4'-P energy: -60.655 bonds (distance) P-C4' energy: -59.736 flat angles C4'-P-C4' energy: -73.148 flat angles P-C4'-P energy: -49.613 tors. eta vs tors. theta energy: -100.429 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -1041.679337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.679337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.126057 (E_RNA) where: Base-Base interactions energy: -712.839 where: short stacking energy: -309.477 Base-Backbone interact. energy: -0.479 local terms energy: -329.807802 where: bonds (distance) C4'-P energy: -61.830 bonds (distance) P-C4' energy: -58.157 flat angles C4'-P-C4' energy: -69.360 flat angles P-C4'-P energy: -45.473 tors. eta vs tors. theta energy: -94.987 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -999.305451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.305451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.290935 (E_RNA) where: Base-Base interactions energy: -681.993 where: short stacking energy: -283.805 Base-Backbone interact. energy: -0.451 local terms energy: -317.846732 where: bonds (distance) C4'-P energy: -64.244 bonds (distance) P-C4' energy: -64.096 flat angles C4'-P-C4' energy: -67.059 flat angles P-C4'-P energy: -41.899 tors. eta vs tors. theta energy: -80.549 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -994.147582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.147582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.604315 (E_RNA) where: Base-Base interactions energy: -692.372 where: short stacking energy: -270.350 Base-Backbone interact. energy: -0.633 local terms energy: -302.599310 where: bonds (distance) C4'-P energy: -61.954 bonds (distance) P-C4' energy: -53.664 flat angles C4'-P-C4' energy: -63.282 flat angles P-C4'-P energy: -43.072 tors. eta vs tors. theta energy: -80.627 Dist. restrs. and SS energy: 1.457 (S_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: 98 Temperature: 1.150000 Total energy: -923.004814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.004814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.822709 (E_RNA) where: Base-Base interactions energy: -638.781 where: short stacking energy: -258.131 Base-Backbone interact. energy: -0.861 local terms energy: -285.180866 where: bonds (distance) C4'-P energy: -44.138 bonds (distance) P-C4' energy: -57.792 flat angles C4'-P-C4' energy: -59.884 flat angles P-C4'-P energy: -42.970 tors. eta vs tors. theta energy: -80.397 Dist. restrs. and SS energy: 1.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -874.175649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.175649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.155766 (E_RNA) where: Base-Base interactions energy: -597.173 where: short stacking energy: -247.827 Base-Backbone interact. energy: -0.370 local terms energy: -277.613267 where: bonds (distance) C4'-P energy: -53.093 bonds (distance) P-C4' energy: -48.973 flat angles C4'-P-C4' energy: -65.110 flat angles P-C4'-P energy: -36.985 tors. eta vs tors. theta energy: -73.451 Dist. restrs. and SS energy: 0.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -806.028054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.028054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.935354 (E_RNA) where: Base-Base interactions energy: -553.895 where: short stacking energy: -224.782 Base-Backbone interact. energy: 2.970 local terms energy: -256.010312 where: bonds (distance) C4'-P energy: -52.536 bonds (distance) P-C4' energy: -47.274 flat angles C4'-P-C4' energy: -58.232 flat angles P-C4'-P energy: -38.251 tors. eta vs tors. theta energy: -59.718 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -793.528597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.528597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.094249 (E_RNA) where: Base-Base interactions energy: -545.439 where: short stacking energy: -216.992 Base-Backbone interact. energy: -0.155 local terms energy: -248.500514 where: bonds (distance) C4'-P energy: -54.180 bonds (distance) P-C4' energy: -43.389 flat angles C4'-P-C4' energy: -54.052 flat angles P-C4'-P energy: -30.101 tors. eta vs tors. theta energy: -66.778 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -796.774790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.774790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.592231 (E_RNA) where: Base-Base interactions energy: -543.236 where: short stacking energy: -213.424 Base-Backbone interact. energy: 1.011 local terms energy: -255.367228 where: bonds (distance) C4'-P energy: -57.691 bonds (distance) P-C4' energy: -43.367 flat angles C4'-P-C4' energy: -55.558 flat angles P-C4'-P energy: -41.089 tors. eta vs tors. theta energy: -57.662 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -1112.230728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.230728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.400456 (E_RNA) where: Base-Base interactions energy: -769.428 where: short stacking energy: -312.757 Base-Backbone interact. energy: -3.130 local terms energy: -340.842660 where: bonds (distance) C4'-P energy: -58.919 bonds (distance) P-C4' energy: -59.819 flat angles C4'-P-C4' energy: -78.715 flat angles P-C4'-P energy: -46.558 tors. eta vs tors. theta energy: -96.831 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -1070.230427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.230427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.093106 (E_RNA) where: Base-Base interactions energy: -743.396 where: short stacking energy: -309.670 Base-Backbone interact. energy: 3.915 local terms energy: -331.611612 where: bonds (distance) C4'-P energy: -53.447 bonds (distance) P-C4' energy: -65.096 flat angles C4'-P-C4' energy: -71.015 flat angles P-C4'-P energy: -49.409 tors. eta vs tors. theta energy: -92.644 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -1046.452415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.452415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.498128 (E_RNA) where: Base-Base interactions energy: -710.129 where: short stacking energy: -302.153 Base-Backbone interact. energy: 1.327 local terms energy: -338.696732 where: bonds (distance) C4'-P energy: -65.290 bonds (distance) P-C4' energy: -52.666 flat angles C4'-P-C4' energy: -75.440 flat angles P-C4'-P energy: -47.304 tors. eta vs tors. theta energy: -97.996 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -1010.585049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.585049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.468534 (E_RNA) where: Base-Base interactions energy: -685.662 where: short stacking energy: -287.864 Base-Backbone interact. energy: -0.416 local terms energy: -326.391144 where: bonds (distance) C4'-P energy: -61.131 bonds (distance) P-C4' energy: -65.904 flat angles C4'-P-C4' energy: -65.962 flat angles P-C4'-P energy: -43.756 tors. eta vs tors. theta energy: -89.638 Dist. restrs. and SS energy: 1.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -984.070285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.070285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.726442 (E_RNA) where: Base-Base interactions energy: -683.516 where: short stacking energy: -283.073 Base-Backbone interact. energy: -1.724 local terms energy: -300.485837 where: bonds (distance) C4'-P energy: -49.095 bonds (distance) P-C4' energy: -58.450 flat angles C4'-P-C4' energy: -69.218 flat angles P-C4'-P energy: -37.198 tors. eta vs tors. theta energy: -86.524 Dist. restrs. and SS energy: 1.656 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -898.501482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.501482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.746274 (E_RNA) where: Base-Base interactions energy: -622.173 where: short stacking energy: -255.866 Base-Backbone interact. energy: -0.883 local terms energy: -276.690015 where: bonds (distance) C4'-P energy: -55.237 bonds (distance) P-C4' energy: -50.198 flat angles C4'-P-C4' energy: -66.948 flat angles P-C4'-P energy: -32.195 tors. eta vs tors. theta energy: -72.111 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -818.425668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.425668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.696518 (E_RNA) where: Base-Base interactions energy: -551.248 where: short stacking energy: -241.244 Base-Backbone interact. energy: 0.427 local terms energy: -268.875391 where: bonds (distance) C4'-P energy: -58.353 bonds (distance) P-C4' energy: -45.356 flat angles C4'-P-C4' energy: -64.281 flat angles P-C4'-P energy: -37.219 tors. eta vs tors. theta energy: -63.666 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -845.349438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.349438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.003821 (E_RNA) where: Base-Base interactions energy: -582.006 where: short stacking energy: -243.781 Base-Backbone interact. energy: 1.819 local terms energy: -265.816812 where: bonds (distance) C4'-P energy: -55.115 bonds (distance) P-C4' energy: -54.734 flat angles C4'-P-C4' energy: -52.427 flat angles P-C4'-P energy: -42.486 tors. eta vs tors. theta energy: -61.055 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -797.133434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.133434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.054428 (E_RNA) where: Base-Base interactions energy: -555.002 where: short stacking energy: -231.428 Base-Backbone interact. energy: -1.501 local terms energy: -242.552156 where: bonds (distance) C4'-P energy: -42.061 bonds (distance) P-C4' energy: -52.019 flat angles C4'-P-C4' energy: -41.485 flat angles P-C4'-P energy: -41.122 tors. eta vs tors. theta energy: -65.865 Dist. restrs. and SS energy: 1.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -733.517961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.517961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.270524 (E_RNA) where: Base-Base interactions energy: -490.491 where: short stacking energy: -193.233 Base-Backbone interact. energy: -1.413 local terms energy: -243.367081 where: bonds (distance) C4'-P energy: -37.527 bonds (distance) P-C4' energy: -47.189 flat angles C4'-P-C4' energy: -64.472 flat angles P-C4'-P energy: -44.954 tors. eta vs tors. theta energy: -49.225 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -1106.476647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.476647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.361101 (E_RNA) where: Base-Base interactions energy: -767.363 where: short stacking energy: -316.674 Base-Backbone interact. energy: -1.202 local terms energy: -338.795826 where: bonds (distance) C4'-P energy: -63.717 bonds (distance) P-C4' energy: -58.195 flat angles C4'-P-C4' energy: -72.371 flat angles P-C4'-P energy: -47.353 tors. eta vs tors. theta energy: -97.160 Dist. restrs. and SS energy: 0.884 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -1071.210449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.210449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.995966 (E_RNA) where: Base-Base interactions energy: -741.120 where: short stacking energy: -307.117 Base-Backbone interact. energy: -0.122 local terms energy: -330.753967 where: bonds (distance) C4'-P energy: -58.970 bonds (distance) P-C4' energy: -63.244 flat angles C4'-P-C4' energy: -75.708 flat angles P-C4'-P energy: -39.178 tors. eta vs tors. theta energy: -93.654 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -1025.487206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.487206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.727529 (E_RNA) where: Base-Base interactions energy: -698.522 where: short stacking energy: -300.093 Base-Backbone interact. energy: -0.542 local terms energy: -327.663927 where: bonds (distance) C4'-P energy: -68.591 bonds (distance) P-C4' energy: -59.777 flat angles C4'-P-C4' energy: -66.648 flat angles P-C4'-P energy: -44.978 tors. eta vs tors. theta energy: -87.669 Dist. restrs. and SS energy: 1.240 (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: 5 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -1029.998112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.998112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.364574 (E_RNA) where: Base-Base interactions energy: -698.814 where: short stacking energy: -292.570 Base-Backbone interact. energy: -1.544 local terms energy: -331.006697 where: bonds (distance) C4'-P energy: -55.016 bonds (distance) P-C4' energy: -65.310 flat angles C4'-P-C4' energy: -68.539 flat angles P-C4'-P energy: -49.700 tors. eta vs tors. theta energy: -92.442 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -973.734378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.734378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.844478 (E_RNA) where: Base-Base interactions energy: -657.085 where: short stacking energy: -275.397 Base-Backbone interact. energy: -0.613 local terms energy: -317.146398 where: bonds (distance) C4'-P energy: -55.678 bonds (distance) P-C4' energy: -58.802 flat angles C4'-P-C4' energy: -73.301 flat angles P-C4'-P energy: -44.970 tors. eta vs tors. theta energy: -84.395 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -892.688153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.688153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.349994 (E_RNA) where: Base-Base interactions energy: -614.778 where: short stacking energy: -249.656 Base-Backbone interact. energy: -1.374 local terms energy: -278.197961 where: bonds (distance) C4'-P energy: -49.516 bonds (distance) P-C4' energy: -54.537 flat angles C4'-P-C4' energy: -62.006 flat angles P-C4'-P energy: -38.278 tors. eta vs tors. theta energy: -73.861 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -874.585712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.585712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.524949 (E_RNA) where: Base-Base interactions energy: -606.780 where: short stacking energy: -253.236 Base-Backbone interact. energy: 0.287 local terms energy: -269.031690 where: bonds (distance) C4'-P energy: -51.052 bonds (distance) P-C4' energy: -59.820 flat angles C4'-P-C4' energy: -66.609 flat angles P-C4'-P energy: -27.411 tors. eta vs tors. theta energy: -64.139 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -812.176858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.176858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.776606 (E_RNA) where: Base-Base interactions energy: -555.565 where: short stacking energy: -232.638 Base-Backbone interact. energy: -1.089 local terms energy: -256.122818 where: bonds (distance) C4'-P energy: -53.873 bonds (distance) P-C4' energy: -51.183 flat angles C4'-P-C4' energy: -59.410 flat angles P-C4'-P energy: -29.191 tors. eta vs tors. theta energy: -62.465 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -766.897779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.897779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.969991 (E_RNA) where: Base-Base interactions energy: -528.320 where: short stacking energy: -209.890 Base-Backbone interact. energy: 0.458 local terms energy: -240.108080 where: bonds (distance) C4'-P energy: -41.931 bonds (distance) P-C4' energy: -56.073 flat angles C4'-P-C4' energy: -56.037 flat angles P-C4'-P energy: -29.754 tors. eta vs tors. theta energy: -56.314 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -754.961231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.961231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.549336 (E_RNA) where: Base-Base interactions energy: -529.068 where: short stacking energy: -204.036 Base-Backbone interact. energy: -0.892 local terms energy: -225.589613 where: bonds (distance) C4'-P energy: -45.062 bonds (distance) P-C4' energy: -41.666 flat angles C4'-P-C4' energy: -55.299 flat angles P-C4'-P energy: -38.656 tors. eta vs tors. theta energy: -44.906 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -1088.012229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.012229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.570872 (E_RNA) where: Base-Base interactions energy: -744.006 where: short stacking energy: -310.812 Base-Backbone interact. energy: -0.660 local terms energy: -343.904668 where: bonds (distance) C4'-P energy: -63.107 bonds (distance) P-C4' energy: -71.464 flat angles C4'-P-C4' energy: -71.045 flat angles P-C4'-P energy: -39.376 tors. eta vs tors. theta energy: -98.914 Dist. restrs. and SS energy: 0.559 (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: 7 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -1069.093113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.093113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.889256 (E_RNA) where: Base-Base interactions energy: -735.044 where: short stacking energy: -311.154 Base-Backbone interact. energy: -0.643 local terms energy: -334.202328 where: bonds (distance) C4'-P energy: -59.868 bonds (distance) P-C4' energy: -64.216 flat angles C4'-P-C4' energy: -70.041 flat angles P-C4'-P energy: -49.745 tors. eta vs tors. theta energy: -90.332 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -1013.781266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.781266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.062147 (E_RNA) where: Base-Base interactions energy: -692.362 where: short stacking energy: -291.227 Base-Backbone interact. energy: -0.628 local terms energy: -322.072233 where: bonds (distance) C4'-P energy: -58.933 bonds (distance) P-C4' energy: -69.349 flat angles C4'-P-C4' energy: -69.595 flat angles P-C4'-P energy: -32.565 tors. eta vs tors. theta energy: -91.631 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -1051.802376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.802376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.982553 (E_RNA) where: Base-Base interactions energy: -728.876 where: short stacking energy: -289.197 Base-Backbone interact. energy: -0.326 local terms energy: -323.781333 where: bonds (distance) C4'-P energy: -63.474 bonds (distance) P-C4' energy: -59.082 flat angles C4'-P-C4' energy: -61.195 flat angles P-C4'-P energy: -45.539 tors. eta vs tors. theta energy: -94.492 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -982.790354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.790354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.969029 (E_RNA) where: Base-Base interactions energy: -683.179 where: short stacking energy: -280.207 Base-Backbone interact. energy: 0.712 local terms energy: -301.502598 where: bonds (distance) C4'-P energy: -60.275 bonds (distance) P-C4' energy: -49.377 flat angles C4'-P-C4' energy: -60.534 flat angles P-C4'-P energy: -44.821 tors. eta vs tors. theta energy: -86.496 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -867.268100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.268100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.067665 (E_RNA) where: Base-Base interactions energy: -588.222 where: short stacking energy: -234.283 Base-Backbone interact. energy: -1.103 local terms energy: -278.742830 where: bonds (distance) C4'-P energy: -50.698 bonds (distance) P-C4' energy: -58.806 flat angles C4'-P-C4' energy: -68.194 flat angles P-C4'-P energy: -39.085 tors. eta vs tors. theta energy: -61.960 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -861.883351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.883351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.407303 (E_RNA) where: Base-Base interactions energy: -586.849 where: short stacking energy: -256.034 Base-Backbone interact. energy: -1.255 local terms energy: -274.302981 where: bonds (distance) C4'-P energy: -58.202 bonds (distance) P-C4' energy: -49.987 flat angles C4'-P-C4' energy: -57.546 flat angles P-C4'-P energy: -41.825 tors. eta vs tors. theta energy: -66.744 Dist. restrs. and SS energy: 0.524 (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: 8 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -845.203662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.203662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.970650 (E_RNA) where: Base-Base interactions energy: -578.075 where: short stacking energy: -238.797 Base-Backbone interact. energy: 3.011 local terms energy: -270.906414 where: bonds (distance) C4'-P energy: -58.335 bonds (distance) P-C4' energy: -61.012 flat angles C4'-P-C4' energy: -46.061 flat angles P-C4'-P energy: -43.643 tors. eta vs tors. theta energy: -61.856 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -741.141454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.141454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.613247 (E_RNA) where: Base-Base interactions energy: -503.051 where: short stacking energy: -196.277 Base-Backbone interact. energy: -1.012 local terms energy: -237.549964 where: bonds (distance) C4'-P energy: -56.434 bonds (distance) P-C4' energy: -43.318 flat angles C4'-P-C4' energy: -52.637 flat angles P-C4'-P energy: -38.487 tors. eta vs tors. theta energy: -46.675 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -736.673595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.673595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.747819 (E_RNA) where: Base-Base interactions energy: -503.128 where: short stacking energy: -195.417 Base-Backbone interact. energy: -1.168 local terms energy: -233.452445 where: bonds (distance) C4'-P energy: -50.089 bonds (distance) P-C4' energy: -53.188 flat angles C4'-P-C4' energy: -56.113 flat angles P-C4'-P energy: -27.112 tors. eta vs tors. theta energy: -46.949 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -1101.952471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.952471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.576276 (E_RNA) where: Base-Base interactions energy: -746.080 where: short stacking energy: -317.459 Base-Backbone interact. energy: -1.974 local terms energy: -354.522098 where: bonds (distance) C4'-P energy: -69.566 bonds (distance) P-C4' energy: -65.673 flat angles C4'-P-C4' energy: -68.717 flat angles P-C4'-P energy: -53.322 tors. eta vs tors. theta energy: -97.244 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -1094.288884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.288884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.981174 (E_RNA) where: Base-Base interactions energy: -757.814 where: short stacking energy: -319.854 Base-Backbone interact. energy: -1.742 local terms energy: -336.425104 where: bonds (distance) C4'-P energy: -61.945 bonds (distance) P-C4' energy: -64.369 flat angles C4'-P-C4' energy: -75.628 flat angles P-C4'-P energy: -43.663 tors. eta vs tors. theta energy: -90.820 Dist. restrs. and SS energy: 1.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -1068.336067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.336067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.280500 (E_RNA) where: Base-Base interactions energy: -727.769 where: short stacking energy: -294.508 Base-Backbone interact. energy: -1.663 local terms energy: -339.848450 where: bonds (distance) C4'-P energy: -65.720 bonds (distance) P-C4' energy: -62.876 flat angles C4'-P-C4' energy: -65.956 flat angles P-C4'-P energy: -51.935 tors. eta vs tors. theta energy: -93.362 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -992.333685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.333685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.894213 (E_RNA) where: Base-Base interactions energy: -684.809 where: short stacking energy: -282.324 Base-Backbone interact. energy: 0.404 local terms energy: -309.489589 where: bonds (distance) C4'-P energy: -66.660 bonds (distance) P-C4' energy: -54.315 flat angles C4'-P-C4' energy: -58.323 flat angles P-C4'-P energy: -44.495 tors. eta vs tors. theta energy: -85.698 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -966.811125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.811125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.110842 (E_RNA) where: Base-Base interactions energy: -651.606 where: short stacking energy: -265.800 Base-Backbone interact. energy: -0.687 local terms energy: -315.818244 where: bonds (distance) C4'-P energy: -61.515 bonds (distance) P-C4' energy: -64.526 flat angles C4'-P-C4' energy: -62.119 flat angles P-C4'-P energy: -44.885 tors. eta vs tors. theta energy: -82.773 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -929.498452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.498452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.472830 (E_RNA) where: Base-Base interactions energy: -657.200 where: short stacking energy: -257.276 Base-Backbone interact. energy: -0.377 local terms energy: -272.895391 where: bonds (distance) C4'-P energy: -48.625 bonds (distance) P-C4' energy: -51.344 flat angles C4'-P-C4' energy: -54.789 flat angles P-C4'-P energy: -39.052 tors. eta vs tors. theta energy: -79.085 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -853.369959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.369959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.187780 (E_RNA) where: Base-Base interactions energy: -592.139 where: short stacking energy: -243.322 Base-Backbone interact. energy: -1.677 local terms energy: -260.371220 where: bonds (distance) C4'-P energy: -46.398 bonds (distance) P-C4' energy: -58.398 flat angles C4'-P-C4' energy: -61.757 flat angles P-C4'-P energy: -30.632 tors. eta vs tors. theta energy: -63.187 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -823.639247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.639247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.441209 (E_RNA) where: Base-Base interactions energy: -560.981 where: short stacking energy: -222.596 Base-Backbone interact. energy: 2.048 local terms energy: -265.508663 where: bonds (distance) C4'-P energy: -54.636 bonds (distance) P-C4' energy: -54.814 flat angles C4'-P-C4' energy: -53.460 flat angles P-C4'-P energy: -37.754 tors. eta vs tors. theta energy: -64.844 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -755.776213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.776213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.963346 (E_RNA) where: Base-Base interactions energy: -522.843 where: short stacking energy: -214.760 Base-Backbone interact. energy: -0.033 local terms energy: -235.087142 where: bonds (distance) C4'-P energy: -49.482 bonds (distance) P-C4' energy: -44.244 flat angles C4'-P-C4' energy: -58.609 flat angles P-C4'-P energy: -28.918 tors. eta vs tors. theta energy: -53.834 Dist. restrs. and SS energy: 2.187 (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: 2 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -753.738145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.738145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.537474 (E_RNA) where: Base-Base interactions energy: -537.547 where: short stacking energy: -205.007 Base-Backbone interact. energy: -1.109 local terms energy: -217.881102 where: bonds (distance) C4'-P energy: -40.907 bonds (distance) P-C4' energy: -54.673 flat angles C4'-P-C4' energy: -44.754 flat angles P-C4'-P energy: -28.618 tors. eta vs tors. theta energy: -48.929 Dist. restrs. and SS energy: 2.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -1096.789818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.789818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.803999 (E_RNA) where: Base-Base interactions energy: -742.568 where: short stacking energy: -331.202 Base-Backbone interact. energy: -1.364 local terms energy: -353.872450 where: bonds (distance) C4'-P energy: -63.001 bonds (distance) P-C4' energy: -63.194 flat angles C4'-P-C4' energy: -75.751 flat angles P-C4'-P energy: -52.228 tors. eta vs tors. theta energy: -99.697 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -1061.503525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.503525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.136284 (E_RNA) where: Base-Base interactions energy: -731.278 where: short stacking energy: -319.935 Base-Backbone interact. energy: 2.472 local terms energy: -334.329658 where: bonds (distance) C4'-P energy: -68.642 bonds (distance) P-C4' energy: -58.884 flat angles C4'-P-C4' energy: -63.353 flat angles P-C4'-P energy: -49.245 tors. eta vs tors. theta energy: -94.206 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -1039.188781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.188781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.229695 (E_RNA) where: Base-Base interactions energy: -722.725 where: short stacking energy: -294.106 Base-Backbone interact. energy: -0.105 local terms energy: -317.399743 where: bonds (distance) C4'-P energy: -59.927 bonds (distance) P-C4' energy: -57.638 flat angles C4'-P-C4' energy: -67.327 flat angles P-C4'-P energy: -47.098 tors. eta vs tors. theta energy: -85.411 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -1011.712348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.712348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.173078 (E_RNA) where: Base-Base interactions energy: -692.022 where: short stacking energy: -286.041 Base-Backbone interact. energy: -3.092 local terms energy: -317.059129 where: bonds (distance) C4'-P energy: -61.583 bonds (distance) P-C4' energy: -62.569 flat angles C4'-P-C4' energy: -65.160 flat angles P-C4'-P energy: -39.993 tors. eta vs tors. theta energy: -87.754 Dist. restrs. and SS energy: 0.461 (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: 9 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -938.453025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.453025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.020127 (E_RNA) where: Base-Base interactions energy: -639.138 where: short stacking energy: -275.409 Base-Backbone interact. energy: -2.575 local terms energy: -297.307103 where: bonds (distance) C4'-P energy: -51.726 bonds (distance) P-C4' energy: -55.623 flat angles C4'-P-C4' energy: -58.050 flat angles P-C4'-P energy: -50.016 tors. eta vs tors. theta energy: -81.891 Dist. restrs. and SS energy: 0.567 (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: 1 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -901.331073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.331073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.815019 (E_RNA) where: Base-Base interactions energy: -621.037 where: short stacking energy: -242.891 Base-Backbone interact. energy: -2.700 local terms energy: -278.078067 where: bonds (distance) C4'-P energy: -53.200 bonds (distance) P-C4' energy: -57.610 flat angles C4'-P-C4' energy: -62.558 flat angles P-C4'-P energy: -36.579 tors. eta vs tors. theta energy: -68.132 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -821.343483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.343483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.351644 (E_RNA) where: Base-Base interactions energy: -578.460 where: short stacking energy: -253.156 Base-Backbone interact. energy: -0.738 local terms energy: -244.153481 where: bonds (distance) C4'-P energy: -52.595 bonds (distance) P-C4' energy: -40.648 flat angles C4'-P-C4' energy: -54.555 flat angles P-C4'-P energy: -36.568 tors. eta vs tors. theta energy: -59.788 Dist. restrs. and SS energy: 2.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -810.027473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.027473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.907788 (E_RNA) where: Base-Base interactions energy: -534.708 where: short stacking energy: -213.687 Base-Backbone interact. energy: -0.946 local terms energy: -275.254003 where: bonds (distance) C4'-P energy: -51.243 bonds (distance) P-C4' energy: -63.080 flat angles C4'-P-C4' energy: -54.361 flat angles P-C4'-P energy: -47.694 tors. eta vs tors. theta energy: -58.876 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -746.378439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.378439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.383164 (E_RNA) where: Base-Base interactions energy: -506.672 where: short stacking energy: -203.309 Base-Backbone interact. energy: -0.558 local terms energy: -241.152636 where: bonds (distance) C4'-P energy: -45.492 bonds (distance) P-C4' energy: -47.397 flat angles C4'-P-C4' energy: -54.133 flat angles P-C4'-P energy: -35.453 tors. eta vs tors. theta energy: -58.678 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -749.059408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.059408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.764628 (E_RNA) where: Base-Base interactions energy: -504.143 where: short stacking energy: -207.155 Base-Backbone interact. energy: -0.920 local terms energy: -245.702215 where: bonds (distance) C4'-P energy: -43.137 bonds (distance) P-C4' energy: -65.330 flat angles C4'-P-C4' energy: -49.081 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: -62.622 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -1105.681534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.681534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.373215 (E_RNA) where: Base-Base interactions energy: -757.354 where: short stacking energy: -321.246 Base-Backbone interact. energy: -0.662 local terms energy: -348.357193 where: bonds (distance) C4'-P energy: -59.275 bonds (distance) P-C4' energy: -71.806 flat angles C4'-P-C4' energy: -74.067 flat angles P-C4'-P energy: -45.694 tors. eta vs tors. theta energy: -97.515 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -1066.198456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.198456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.023739 (E_RNA) where: Base-Base interactions energy: -728.119 where: short stacking energy: -321.346 Base-Backbone interact. energy: -0.799 local terms energy: -338.106319 where: bonds (distance) C4'-P energy: -62.887 bonds (distance) P-C4' energy: -60.057 flat angles C4'-P-C4' energy: -63.888 flat angles P-C4'-P energy: -46.811 tors. eta vs tors. theta energy: -104.462 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -1032.685924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.685924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.718356 (E_RNA) where: Base-Base interactions energy: -713.877 where: short stacking energy: -294.970 Base-Backbone interact. energy: 1.442 local terms energy: -321.283739 where: bonds (distance) C4'-P energy: -50.317 bonds (distance) P-C4' energy: -68.352 flat angles C4'-P-C4' energy: -66.982 flat angles P-C4'-P energy: -44.379 tors. eta vs tors. theta energy: -91.253 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -994.135280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.135280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.452622 (E_RNA) where: Base-Base interactions energy: -690.052 where: short stacking energy: -279.764 Base-Backbone interact. energy: -0.921 local terms energy: -304.480008 where: bonds (distance) C4'-P energy: -59.220 bonds (distance) P-C4' energy: -61.614 flat angles C4'-P-C4' energy: -58.160 flat angles P-C4'-P energy: -40.174 tors. eta vs tors. theta energy: -85.311 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -939.094402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.094402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.875333 (E_RNA) where: Base-Base interactions energy: -648.982 where: short stacking energy: -279.020 Base-Backbone interact. energy: 0.007 local terms energy: -290.900541 where: bonds (distance) C4'-P energy: -54.824 bonds (distance) P-C4' energy: -47.976 flat angles C4'-P-C4' energy: -65.557 flat angles P-C4'-P energy: -45.568 tors. eta vs tors. theta energy: -76.975 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -898.706689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.706689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.208446 (E_RNA) where: Base-Base interactions energy: -600.171 where: short stacking energy: -255.304 Base-Backbone interact. energy: 0.399 local terms energy: -299.436769 where: bonds (distance) C4'-P energy: -56.245 bonds (distance) P-C4' energy: -65.491 flat angles C4'-P-C4' energy: -61.114 flat angles P-C4'-P energy: -44.041 tors. eta vs tors. theta energy: -72.546 Dist. restrs. and SS energy: 0.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -793.679086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.679086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.299487 (E_RNA) where: Base-Base interactions energy: -532.193 where: short stacking energy: -214.664 Base-Backbone interact. energy: -0.975 local terms energy: -261.132025 where: bonds (distance) C4'-P energy: -37.570 bonds (distance) P-C4' energy: -55.429 flat angles C4'-P-C4' energy: -61.909 flat angles P-C4'-P energy: -45.603 tors. eta vs tors. theta energy: -60.621 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -778.670117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.670117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.748687 (E_RNA) where: Base-Base interactions energy: -532.544 where: short stacking energy: -207.037 Base-Backbone interact. energy: -0.757 local terms energy: -246.447732 where: bonds (distance) C4'-P energy: -46.402 bonds (distance) P-C4' energy: -54.889 flat angles C4'-P-C4' energy: -54.082 flat angles P-C4'-P energy: -34.738 tors. eta vs tors. theta energy: -56.337 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -748.692251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.692251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.939539 (E_RNA) where: Base-Base interactions energy: -522.015 where: short stacking energy: -211.411 Base-Backbone interact. energy: 0.796 local terms energy: -228.720626 where: bonds (distance) C4'-P energy: -41.188 bonds (distance) P-C4' energy: -55.127 flat angles C4'-P-C4' energy: -49.365 flat angles P-C4'-P energy: -32.854 tors. eta vs tors. theta energy: -50.186 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -726.146962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.146962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.112306 (E_RNA) where: Base-Base interactions energy: -482.335 where: short stacking energy: -189.713 Base-Backbone interact. energy: -1.828 local terms energy: -242.949700 where: bonds (distance) C4'-P energy: -48.362 bonds (distance) P-C4' energy: -58.704 flat angles C4'-P-C4' energy: -56.756 flat angles P-C4'-P energy: -37.432 tors. eta vs tors. theta energy: -41.696 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -1091.512047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.512047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.673106 (E_RNA) where: Base-Base interactions energy: -746.322 where: short stacking energy: -310.161 Base-Backbone interact. energy: -1.317 local terms energy: -345.033953 where: bonds (distance) C4'-P energy: -58.334 bonds (distance) P-C4' energy: -67.248 flat angles C4'-P-C4' energy: -74.220 flat angles P-C4'-P energy: -50.546 tors. eta vs tors. theta energy: -94.686 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -1092.405225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.405225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.365300 (E_RNA) where: Base-Base interactions energy: -757.155 where: short stacking energy: -312.598 Base-Backbone interact. energy: 0.772 local terms energy: -336.981953 where: bonds (distance) C4'-P energy: -57.144 bonds (distance) P-C4' energy: -58.114 flat angles C4'-P-C4' energy: -76.247 flat angles P-C4'-P energy: -50.948 tors. eta vs tors. theta energy: -94.529 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -1037.099964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.099964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.830882 (E_RNA) where: Base-Base interactions energy: -696.243 where: short stacking energy: -284.305 Base-Backbone interact. energy: -2.006 local terms energy: -339.582248 where: bonds (distance) C4'-P energy: -62.125 bonds (distance) P-C4' energy: -70.663 flat angles C4'-P-C4' energy: -73.598 flat angles P-C4'-P energy: -43.412 tors. eta vs tors. theta energy: -89.784 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -1006.512441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.512441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.530043 (E_RNA) where: Base-Base interactions energy: -684.500 where: short stacking energy: -284.787 Base-Backbone interact. energy: -1.447 local terms energy: -321.582565 where: bonds (distance) C4'-P energy: -53.609 bonds (distance) P-C4' energy: -60.486 flat angles C4'-P-C4' energy: -72.426 flat angles P-C4'-P energy: -48.105 tors. eta vs tors. theta energy: -86.957 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -933.553562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.553562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.311258 (E_RNA) where: Base-Base interactions energy: -636.861 where: short stacking energy: -264.075 Base-Backbone interact. energy: -0.646 local terms energy: -296.804965 where: bonds (distance) C4'-P energy: -47.936 bonds (distance) P-C4' energy: -64.271 flat angles C4'-P-C4' energy: -66.762 flat angles P-C4'-P energy: -43.360 tors. eta vs tors. theta energy: -74.476 Dist. restrs. and SS energy: 0.758 (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: 8 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -870.851779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.851779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.047132 (E_RNA) where: Base-Base interactions energy: -611.630 where: short stacking energy: -245.476 Base-Backbone interact. energy: -0.397 local terms energy: -261.019896 where: bonds (distance) C4'-P energy: -53.967 bonds (distance) P-C4' energy: -48.651 flat angles C4'-P-C4' energy: -65.725 flat angles P-C4'-P energy: -34.089 tors. eta vs tors. theta energy: -58.588 Dist. restrs. and SS energy: 2.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -855.248916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.248916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.625091 (E_RNA) where: Base-Base interactions energy: -577.284 where: short stacking energy: -255.605 Base-Backbone interact. energy: -0.652 local terms energy: -278.689284 where: bonds (distance) C4'-P energy: -53.704 bonds (distance) P-C4' energy: -49.016 flat angles C4'-P-C4' energy: -57.547 flat angles P-C4'-P energy: -44.062 tors. eta vs tors. theta energy: -74.360 Dist. restrs. and SS energy: 1.376 (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: 10 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -792.821511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.821511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.807172 (E_RNA) where: Base-Base interactions energy: -533.854 where: short stacking energy: -226.940 Base-Backbone interact. energy: -1.752 local terms energy: -259.201038 where: bonds (distance) C4'-P energy: -56.306 bonds (distance) P-C4' energy: -54.117 flat angles C4'-P-C4' energy: -63.104 flat angles P-C4'-P energy: -28.960 tors. eta vs tors. theta energy: -56.715 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -772.203640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.203640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.830912 (E_RNA) where: Base-Base interactions energy: -493.791 where: short stacking energy: -197.687 Base-Backbone interact. energy: -1.893 local terms energy: -278.146802 where: bonds (distance) C4'-P energy: -64.699 bonds (distance) P-C4' energy: -71.121 flat angles C4'-P-C4' energy: -43.098 flat angles P-C4'-P energy: -40.319 tors. eta vs tors. theta energy: -58.911 Dist. restrs. and SS energy: 1.627 (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: 2 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -764.857111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.857111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.866858 (E_RNA) where: Base-Base interactions energy: -527.097 where: short stacking energy: -225.939 Base-Backbone interact. energy: -2.118 local terms energy: -237.651394 where: bonds (distance) C4'-P energy: -54.594 bonds (distance) P-C4' energy: -46.880 flat angles C4'-P-C4' energy: -43.871 flat angles P-C4'-P energy: -28.253 tors. eta vs tors. theta energy: -64.052 Dist. restrs. and SS energy: 2.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -1104.674936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.674936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.665819 (E_RNA) where: Base-Base interactions energy: -756.260 where: short stacking energy: -322.066 Base-Backbone interact. energy: 1.141 local terms energy: -350.546683 where: bonds (distance) C4'-P energy: -61.120 bonds (distance) P-C4' energy: -72.669 flat angles C4'-P-C4' energy: -75.617 flat angles P-C4'-P energy: -49.462 tors. eta vs tors. theta energy: -91.678 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -1076.513920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.513920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.906357 (E_RNA) where: Base-Base interactions energy: -745.087 where: short stacking energy: -310.907 Base-Backbone interact. energy: -0.829 local terms energy: -332.990101 where: bonds (distance) C4'-P energy: -66.544 bonds (distance) P-C4' energy: -51.634 flat angles C4'-P-C4' energy: -68.515 flat angles P-C4'-P energy: -48.875 tors. eta vs tors. theta energy: -97.423 Dist. restrs. and SS energy: 2.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -1033.309172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.309172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.050946 (E_RNA) where: Base-Base interactions energy: -720.186 where: short stacking energy: -301.863 Base-Backbone interact. energy: -1.269 local terms energy: -312.595791 where: bonds (distance) C4'-P energy: -58.631 bonds (distance) P-C4' energy: -47.555 flat angles C4'-P-C4' energy: -75.291 flat angles P-C4'-P energy: -39.853 tors. eta vs tors. theta energy: -91.266 Dist. restrs. and SS energy: 0.742 (S_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: 106 Temperature: 1.050000 Total energy: -1008.432110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.432110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.885543 (E_RNA) where: Base-Base interactions energy: -691.066 where: short stacking energy: -274.120 Base-Backbone interact. energy: -0.754 local terms energy: -318.065580 where: bonds (distance) C4'-P energy: -60.275 bonds (distance) P-C4' energy: -58.731 flat angles C4'-P-C4' energy: -67.244 flat angles P-C4'-P energy: -44.664 tors. eta vs tors. theta energy: -87.153 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -979.536009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.536009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.954331 (E_RNA) where: Base-Base interactions energy: -668.890 where: short stacking energy: -268.128 Base-Backbone interact. energy: -0.507 local terms energy: -311.558217 where: bonds (distance) C4'-P energy: -59.957 bonds (distance) P-C4' energy: -62.085 flat angles C4'-P-C4' energy: -68.169 flat angles P-C4'-P energy: -36.793 tors. eta vs tors. theta energy: -84.554 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -911.182737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.182737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.831817 (E_RNA) where: Base-Base interactions energy: -609.593 where: short stacking energy: -255.122 Base-Backbone interact. energy: 0.098 local terms energy: -302.337266 where: bonds (distance) C4'-P energy: -40.562 bonds (distance) P-C4' energy: -68.289 flat angles C4'-P-C4' energy: -67.792 flat angles P-C4'-P energy: -41.618 tors. eta vs tors. theta energy: -84.077 Dist. restrs. and SS energy: 0.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -861.141335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.141335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.970248 (E_RNA) where: Base-Base interactions energy: -580.823 where: short stacking energy: -249.899 Base-Backbone interact. energy: 0.614 local terms energy: -281.761181 where: bonds (distance) C4'-P energy: -60.756 bonds (distance) P-C4' energy: -57.351 flat angles C4'-P-C4' energy: -61.890 flat angles P-C4'-P energy: -33.005 tors. eta vs tors. theta energy: -68.760 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -794.841762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.841762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.030246 (E_RNA) where: Base-Base interactions energy: -538.793 where: short stacking energy: -210.819 Base-Backbone interact. energy: -0.671 local terms energy: -256.566100 where: bonds (distance) C4'-P energy: -55.633 bonds (distance) P-C4' energy: -57.363 flat angles C4'-P-C4' energy: -58.889 flat angles P-C4'-P energy: -26.070 tors. eta vs tors. theta energy: -58.611 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -783.602400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.602400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.355945 (E_RNA) where: Base-Base interactions energy: -504.333 where: short stacking energy: -196.692 Base-Backbone interact. energy: -0.904 local terms energy: -280.119135 where: bonds (distance) C4'-P energy: -57.790 bonds (distance) P-C4' energy: -67.534 flat angles C4'-P-C4' energy: -55.603 flat angles P-C4'-P energy: -37.962 tors. eta vs tors. theta energy: -61.230 Dist. restrs. and SS energy: 1.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -720.563804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.563804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.042158 (E_RNA) where: Base-Base interactions energy: -485.273 where: short stacking energy: -201.362 Base-Backbone interact. energy: 2.323 local terms energy: -238.092014 where: bonds (distance) C4'-P energy: -53.536 bonds (distance) P-C4' energy: -51.789 flat angles C4'-P-C4' energy: -40.446 flat angles P-C4'-P energy: -39.424 tors. eta vs tors. theta energy: -52.897 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -1092.640020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.640020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.629132 (E_RNA) where: Base-Base interactions energy: -742.644 where: short stacking energy: -298.502 Base-Backbone interact. energy: 0.064 local terms energy: -351.049152 where: bonds (distance) C4'-P energy: -69.345 bonds (distance) P-C4' energy: -59.596 flat angles C4'-P-C4' energy: -72.402 flat angles P-C4'-P energy: -54.773 tors. eta vs tors. theta energy: -94.934 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -1096.424643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.424643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.210313 (E_RNA) where: Base-Base interactions energy: -748.093 where: short stacking energy: -295.057 Base-Backbone interact. energy: -0.924 local terms energy: -348.193837 where: bonds (distance) C4'-P energy: -72.114 bonds (distance) P-C4' energy: -64.206 flat angles C4'-P-C4' energy: -72.747 flat angles P-C4'-P energy: -49.489 tors. eta vs tors. theta energy: -89.637 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -1022.849602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.849602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.119285 (E_RNA) where: Base-Base interactions energy: -693.971 where: short stacking energy: -278.212 Base-Backbone interact. energy: -1.262 local terms energy: -328.886965 where: bonds (distance) C4'-P energy: -65.846 bonds (distance) P-C4' energy: -64.815 flat angles C4'-P-C4' energy: -69.125 flat angles P-C4'-P energy: -49.109 tors. eta vs tors. theta energy: -79.993 Dist. restrs. and SS energy: 1.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -998.532823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.532823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.492476 (E_RNA) where: Base-Base interactions energy: -693.812 where: short stacking energy: -280.039 Base-Backbone interact. energy: -1.180 local terms energy: -305.500650 where: bonds (distance) C4'-P energy: -52.138 bonds (distance) P-C4' energy: -55.902 flat angles C4'-P-C4' energy: -68.070 flat angles P-C4'-P energy: -42.450 tors. eta vs tors. theta energy: -86.941 Dist. restrs. and SS energy: 1.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -958.720117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.720117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.400979 (E_RNA) where: Base-Base interactions energy: -650.210 where: short stacking energy: -262.971 Base-Backbone interact. energy: -1.827 local terms energy: -307.364573 where: bonds (distance) C4'-P energy: -65.861 bonds (distance) P-C4' energy: -59.103 flat angles C4'-P-C4' energy: -70.467 flat angles P-C4'-P energy: -31.106 tors. eta vs tors. theta energy: -80.827 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -894.421370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.421370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.959210 (E_RNA) where: Base-Base interactions energy: -606.209 where: short stacking energy: -241.442 Base-Backbone interact. energy: -1.350 local terms energy: -287.399969 where: bonds (distance) C4'-P energy: -58.638 bonds (distance) P-C4' energy: -55.901 flat angles C4'-P-C4' energy: -52.920 flat angles P-C4'-P energy: -52.599 tors. eta vs tors. theta energy: -67.342 Dist. restrs. and SS energy: 0.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -868.838251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.838251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.443510 (E_RNA) where: Base-Base interactions energy: -577.355 where: short stacking energy: -231.476 Base-Backbone interact. energy: 1.150 local terms energy: -293.238252 where: bonds (distance) C4'-P energy: -55.076 bonds (distance) P-C4' energy: -70.233 flat angles C4'-P-C4' energy: -52.551 flat angles P-C4'-P energy: -45.072 tors. eta vs tors. theta energy: -70.307 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -804.267741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.267741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.126445 (E_RNA) where: Base-Base interactions energy: -543.768 where: short stacking energy: -219.962 Base-Backbone interact. energy: -1.698 local terms energy: -259.660531 where: bonds (distance) C4'-P energy: -46.460 bonds (distance) P-C4' energy: -54.087 flat angles C4'-P-C4' energy: -58.825 flat angles P-C4'-P energy: -37.922 tors. eta vs tors. theta energy: -62.367 Dist. restrs. and SS energy: 0.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -741.293069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.293069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.795644 (E_RNA) where: Base-Base interactions energy: -488.459 where: short stacking energy: -196.199 Base-Backbone interact. energy: 0.033 local terms energy: -255.369784 where: bonds (distance) C4'-P energy: -50.777 bonds (distance) P-C4' energy: -56.876 flat angles C4'-P-C4' energy: -60.868 flat angles P-C4'-P energy: -35.637 tors. eta vs tors. theta energy: -51.211 Dist. restrs. and SS energy: 2.503 (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: 2 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -743.438486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.438486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.265035 (E_RNA) where: Base-Base interactions energy: -529.455 where: short stacking energy: -211.531 Base-Backbone interact. energy: -1.297 local terms energy: -214.512590 where: bonds (distance) C4'-P energy: -36.791 bonds (distance) P-C4' energy: -39.394 flat angles C4'-P-C4' energy: -43.324 flat angles P-C4'-P energy: -43.330 tors. eta vs tors. theta energy: -51.674 Dist. restrs. and SS energy: 1.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -1094.329978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.329978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.596190 (E_RNA) where: Base-Base interactions energy: -750.876 where: short stacking energy: -326.242 Base-Backbone interact. energy: -1.701 local terms energy: -343.020007 where: bonds (distance) C4'-P energy: -51.450 bonds (distance) P-C4' energy: -63.810 flat angles C4'-P-C4' energy: -73.512 flat angles P-C4'-P energy: -49.985 tors. eta vs tors. theta energy: -104.263 Dist. restrs. and SS energy: 1.266 (S_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: 108 Temperature: 0.950000 Total energy: -1092.245450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.245450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.965451 (E_RNA) where: Base-Base interactions energy: -746.290 where: short stacking energy: -304.622 Base-Backbone interact. energy: 0.168 local terms energy: -346.843184 where: bonds (distance) C4'-P energy: -71.350 bonds (distance) P-C4' energy: -61.761 flat angles C4'-P-C4' energy: -68.579 flat angles P-C4'-P energy: -50.301 tors. eta vs tors. theta energy: -94.852 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -1029.299135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.299135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.921567 (E_RNA) where: Base-Base interactions energy: -720.898 where: short stacking energy: -295.425 Base-Backbone interact. energy: -0.948 local terms energy: -308.075768 where: bonds (distance) C4'-P energy: -57.366 bonds (distance) P-C4' energy: -56.811 flat angles C4'-P-C4' energy: -61.324 flat angles P-C4'-P energy: -51.536 tors. eta vs tors. theta energy: -81.038 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -998.904870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.904870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.271733 (E_RNA) where: Base-Base interactions energy: -693.906 where: short stacking energy: -276.506 Base-Backbone interact. energy: -0.629 local terms energy: -305.736583 where: bonds (distance) C4'-P energy: -57.457 bonds (distance) P-C4' energy: -50.333 flat angles C4'-P-C4' energy: -71.596 flat angles P-C4'-P energy: -42.951 tors. eta vs tors. theta energy: -83.400 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -910.997000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.997000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.507353 (E_RNA) where: Base-Base interactions energy: -621.901 where: short stacking energy: -243.262 Base-Backbone interact. energy: 0.295 local terms energy: -290.901200 where: bonds (distance) C4'-P energy: -48.430 bonds (distance) P-C4' energy: -68.275 flat angles C4'-P-C4' energy: -52.082 flat angles P-C4'-P energy: -41.385 tors. eta vs tors. theta energy: -80.729 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -960.101021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.101021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.614872 (E_RNA) where: Base-Base interactions energy: -660.283 where: short stacking energy: -270.617 Base-Backbone interact. energy: -1.817 local terms energy: -298.514480 where: bonds (distance) C4'-P energy: -63.541 bonds (distance) P-C4' energy: -45.270 flat angles C4'-P-C4' energy: -61.836 flat angles P-C4'-P energy: -39.275 tors. eta vs tors. theta energy: -88.592 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -842.101097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.101097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.565636 (E_RNA) where: Base-Base interactions energy: -578.434 where: short stacking energy: -241.457 Base-Backbone interact. energy: -0.174 local terms energy: -264.957291 where: bonds (distance) C4'-P energy: -48.826 bonds (distance) P-C4' energy: -49.127 flat angles C4'-P-C4' energy: -67.808 flat angles P-C4'-P energy: -34.737 tors. eta vs tors. theta energy: -64.459 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -795.345847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.345847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.420644 (E_RNA) where: Base-Base interactions energy: -510.278 where: short stacking energy: -217.018 Base-Backbone interact. energy: -0.655 local terms energy: -285.487670 where: bonds (distance) C4'-P energy: -45.570 bonds (distance) P-C4' energy: -66.260 flat angles C4'-P-C4' energy: -68.929 flat angles P-C4'-P energy: -37.442 tors. eta vs tors. theta energy: -67.287 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -801.418670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.418670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.948809 (E_RNA) where: Base-Base interactions energy: -531.381 where: short stacking energy: -212.773 Base-Backbone interact. energy: -1.317 local terms energy: -269.251107 where: bonds (distance) C4'-P energy: -48.228 bonds (distance) P-C4' energy: -62.552 flat angles C4'-P-C4' energy: -60.037 flat angles P-C4'-P energy: -39.244 tors. eta vs tors. theta energy: -59.189 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -710.376503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.376503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.072274 (E_RNA) where: Base-Base interactions energy: -491.244 where: short stacking energy: -192.303 Base-Backbone interact. energy: -0.691 local terms energy: -219.137597 where: bonds (distance) C4'-P energy: -45.028 bonds (distance) P-C4' energy: -44.201 flat angles C4'-P-C4' energy: -47.627 flat angles P-C4'-P energy: -34.122 tors. eta vs tors. theta energy: -48.159 Dist. restrs. and SS energy: 0.696 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -1096.794507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.794507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.190594 (E_RNA) where: Base-Base interactions energy: -741.530 where: short stacking energy: -314.419 Base-Backbone interact. energy: -2.642 local terms energy: -353.019405 where: bonds (distance) C4'-P energy: -60.475 bonds (distance) P-C4' energy: -62.072 flat angles C4'-P-C4' energy: -78.479 flat angles P-C4'-P energy: -50.315 tors. eta vs tors. theta energy: -101.678 Dist. restrs. and SS energy: 0.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -1062.467566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.467566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.959072 (E_RNA) where: Base-Base interactions energy: -737.772 where: short stacking energy: -295.624 Base-Backbone interact. energy: -1.017 local terms energy: -325.170331 where: bonds (distance) C4'-P energy: -57.815 bonds (distance) P-C4' energy: -64.309 flat angles C4'-P-C4' energy: -72.544 flat angles P-C4'-P energy: -47.887 tors. eta vs tors. theta energy: -82.615 Dist. restrs. and SS energy: 1.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -1017.330848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.330848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.621454 (E_RNA) where: Base-Base interactions energy: -701.714 where: short stacking energy: -282.853 Base-Backbone interact. energy: 2.652 local terms energy: -318.559339 where: bonds (distance) C4'-P energy: -61.874 bonds (distance) P-C4' energy: -62.304 flat angles C4'-P-C4' energy: -65.677 flat angles P-C4'-P energy: -43.979 tors. eta vs tors. theta energy: -84.726 Dist. restrs. and SS energy: 0.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -974.894094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.894094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.106213 (E_RNA) where: Base-Base interactions energy: -660.360 where: short stacking energy: -257.697 Base-Backbone interact. energy: -1.524 local terms energy: -314.222717 where: bonds (distance) C4'-P energy: -63.391 bonds (distance) P-C4' energy: -60.878 flat angles C4'-P-C4' energy: -67.083 flat angles P-C4'-P energy: -46.567 tors. eta vs tors. theta energy: -76.304 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -936.811773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.811773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.148700 (E_RNA) where: Base-Base interactions energy: -619.777 where: short stacking energy: -261.249 Base-Backbone interact. energy: -0.692 local terms energy: -317.679351 where: bonds (distance) C4'-P energy: -56.397 bonds (distance) P-C4' energy: -62.722 flat angles C4'-P-C4' energy: -62.847 flat angles P-C4'-P energy: -49.552 tors. eta vs tors. theta energy: -86.162 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -916.800555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.800555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.620882 (E_RNA) where: Base-Base interactions energy: -630.446 where: short stacking energy: -259.210 Base-Backbone interact. energy: -0.436 local terms energy: -286.738897 where: bonds (distance) C4'-P energy: -52.777 bonds (distance) P-C4' energy: -56.188 flat angles C4'-P-C4' energy: -59.085 flat angles P-C4'-P energy: -44.089 tors. eta vs tors. theta energy: -74.600 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -866.520832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.520832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.499284 (E_RNA) where: Base-Base interactions energy: -603.301 where: short stacking energy: -251.007 Base-Backbone interact. energy: -1.136 local terms energy: -263.062295 where: bonds (distance) C4'-P energy: -47.372 bonds (distance) P-C4' energy: -60.951 flat angles C4'-P-C4' energy: -51.461 flat angles P-C4'-P energy: -33.254 tors. eta vs tors. theta energy: -70.024 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -802.234979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.234979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.331605 (E_RNA) where: Base-Base interactions energy: -528.186 where: short stacking energy: -214.755 Base-Backbone interact. energy: -1.555 local terms energy: -273.590126 where: bonds (distance) C4'-P energy: -59.401 bonds (distance) P-C4' energy: -60.491 flat angles C4'-P-C4' energy: -55.987 flat angles P-C4'-P energy: -38.562 tors. eta vs tors. theta energy: -59.149 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -781.248185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.248185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.248049 (E_RNA) where: Base-Base interactions energy: -535.367 where: short stacking energy: -209.309 Base-Backbone interact. energy: 0.815 local terms energy: -247.696208 where: bonds (distance) C4'-P energy: -59.828 bonds (distance) P-C4' energy: -50.110 flat angles C4'-P-C4' energy: -52.773 flat angles P-C4'-P energy: -35.717 tors. eta vs tors. theta energy: -49.268 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -746.465617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.465617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.735620 (E_RNA) where: Base-Base interactions energy: -514.032 where: short stacking energy: -207.642 Base-Backbone interact. energy: -1.103 local terms energy: -233.599797 where: bonds (distance) C4'-P energy: -47.154 bonds (distance) P-C4' energy: -45.335 flat angles C4'-P-C4' energy: -53.231 flat angles P-C4'-P energy: -32.247 tors. eta vs tors. theta energy: -55.633 Dist. restrs. and SS energy: 2.270 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -1096.925609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.925609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.747571 (E_RNA) where: Base-Base interactions energy: -745.449 where: short stacking energy: -318.693 Base-Backbone interact. energy: -1.027 local terms energy: -351.271403 where: bonds (distance) C4'-P energy: -64.679 bonds (distance) P-C4' energy: -65.440 flat angles C4'-P-C4' energy: -65.981 flat angles P-C4'-P energy: -54.856 tors. eta vs tors. theta energy: -100.315 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -1060.441408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.441408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.870649 (E_RNA) where: Base-Base interactions energy: -720.176 where: short stacking energy: -308.956 Base-Backbone interact. energy: -1.670 local terms energy: -339.024762 where: bonds (distance) C4'-P energy: -68.105 bonds (distance) P-C4' energy: -60.358 flat angles C4'-P-C4' energy: -65.683 flat angles P-C4'-P energy: -50.144 tors. eta vs tors. theta energy: -94.735 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -1011.749375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.749375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.536782 (E_RNA) where: Base-Base interactions energy: -691.537 where: short stacking energy: -295.517 Base-Backbone interact. energy: -0.710 local terms energy: -321.289933 where: bonds (distance) C4'-P energy: -55.973 bonds (distance) P-C4' energy: -65.314 flat angles C4'-P-C4' energy: -71.329 flat angles P-C4'-P energy: -40.547 tors. eta vs tors. theta energy: -88.126 Dist. restrs. and SS energy: 1.787 (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: 4 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -976.477237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.477237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.159253 (E_RNA) where: Base-Base interactions energy: -679.500 where: short stacking energy: -282.825 Base-Backbone interact. energy: 0.468 local terms energy: -298.128134 where: bonds (distance) C4'-P energy: -58.036 bonds (distance) P-C4' energy: -52.291 flat angles C4'-P-C4' energy: -59.818 flat angles P-C4'-P energy: -46.306 tors. eta vs tors. theta energy: -81.677 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -959.483297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.483297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.617558 (E_RNA) where: Base-Base interactions energy: -659.185 where: short stacking energy: -261.894 Base-Backbone interact. energy: -0.729 local terms energy: -300.703198 where: bonds (distance) C4'-P energy: -61.398 bonds (distance) P-C4' energy: -56.291 flat angles C4'-P-C4' energy: -58.303 flat angles P-C4'-P energy: -40.241 tors. eta vs tors. theta energy: -84.471 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -889.226873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.226873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.411604 (E_RNA) where: Base-Base interactions energy: -599.560 where: short stacking energy: -255.621 Base-Backbone interact. energy: -0.042 local terms energy: -290.809237 where: bonds (distance) C4'-P energy: -58.993 bonds (distance) P-C4' energy: -54.238 flat angles C4'-P-C4' energy: -62.696 flat angles P-C4'-P energy: -43.132 tors. eta vs tors. theta energy: -71.751 Dist. restrs. and SS energy: 1.185 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -864.914302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.914302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.069765 (E_RNA) where: Base-Base interactions energy: -583.604 where: short stacking energy: -240.677 Base-Backbone interact. energy: -0.453 local terms energy: -283.012296 where: bonds (distance) C4'-P energy: -57.201 bonds (distance) P-C4' energy: -59.373 flat angles C4'-P-C4' energy: -57.477 flat angles P-C4'-P energy: -45.045 tors. eta vs tors. theta energy: -63.917 Dist. restrs. and SS energy: 2.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -772.693857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.693857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.027809 (E_RNA) where: Base-Base interactions energy: -510.746 where: short stacking energy: -212.056 Base-Backbone interact. energy: -1.460 local terms energy: -264.821676 where: bonds (distance) C4'-P energy: -59.451 bonds (distance) P-C4' energy: -57.758 flat angles C4'-P-C4' energy: -61.273 flat angles P-C4'-P energy: -32.660 tors. eta vs tors. theta energy: -53.680 Dist. restrs. and SS energy: 4.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -765.772365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.772365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.819320 (E_RNA) where: Base-Base interactions energy: -516.269 where: short stacking energy: -218.670 Base-Backbone interact. energy: 1.211 local terms energy: -251.761682 where: bonds (distance) C4'-P energy: -47.943 bonds (distance) P-C4' energy: -45.822 flat angles C4'-P-C4' energy: -62.321 flat angles P-C4'-P energy: -39.735 tors. eta vs tors. theta energy: -55.940 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -759.734600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.734600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.596010 (E_RNA) where: Base-Base interactions energy: -501.098 where: short stacking energy: -211.651 Base-Backbone interact. energy: -0.167 local terms energy: -259.331480 where: bonds (distance) C4'-P energy: -56.019 bonds (distance) P-C4' energy: -44.680 flat angles C4'-P-C4' energy: -60.046 flat angles P-C4'-P energy: -41.096 tors. eta vs tors. theta energy: -57.491 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -1085.591795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.591795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.025730 (E_RNA) where: Base-Base interactions energy: -746.883 where: short stacking energy: -326.163 Base-Backbone interact. energy: -0.448 local terms energy: -339.694573 where: bonds (distance) C4'-P energy: -64.281 bonds (distance) P-C4' energy: -66.657 flat angles C4'-P-C4' energy: -70.490 flat angles P-C4'-P energy: -43.708 tors. eta vs tors. theta energy: -94.560 Dist. restrs. and SS energy: 1.434 (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: 7 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -1041.074884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.074884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.974438 (E_RNA) where: Base-Base interactions energy: -700.619 where: short stacking energy: -295.159 Base-Backbone interact. energy: -0.203 local terms energy: -341.151897 where: bonds (distance) C4'-P energy: -55.828 bonds (distance) P-C4' energy: -70.944 flat angles C4'-P-C4' energy: -74.283 flat angles P-C4'-P energy: -50.390 tors. eta vs tors. theta energy: -89.707 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -1038.454725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.454725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.920694 (E_RNA) where: Base-Base interactions energy: -699.327 where: short stacking energy: -305.126 Base-Backbone interact. energy: -0.737 local terms energy: -338.857308 where: bonds (distance) C4'-P energy: -54.344 bonds (distance) P-C4' energy: -65.554 flat angles C4'-P-C4' energy: -71.702 flat angles P-C4'-P energy: -45.973 tors. eta vs tors. theta energy: -101.285 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -986.405102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.405102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.497479 (E_RNA) where: Base-Base interactions energy: -687.098 where: short stacking energy: -270.105 Base-Backbone interact. energy: 0.505 local terms energy: -301.904145 where: bonds (distance) C4'-P energy: -62.036 bonds (distance) P-C4' energy: -65.843 flat angles C4'-P-C4' energy: -59.798 flat angles P-C4'-P energy: -37.222 tors. eta vs tors. theta energy: -77.005 Dist. restrs. and SS energy: 2.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -976.614133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.614133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.613358 (E_RNA) where: Base-Base interactions energy: -671.843 where: short stacking energy: -276.310 Base-Backbone interact. energy: -0.929 local terms energy: -305.841101 where: bonds (distance) C4'-P energy: -55.434 bonds (distance) P-C4' energy: -58.783 flat angles C4'-P-C4' energy: -64.726 flat angles P-C4'-P energy: -45.584 tors. eta vs tors. theta energy: -81.314 Dist. restrs. and SS energy: 1.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -909.041607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.041607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.952462 (E_RNA) where: Base-Base interactions energy: -631.817 where: short stacking energy: -255.738 Base-Backbone interact. energy: 0.025 local terms energy: -278.160590 where: bonds (distance) C4'-P energy: -58.253 bonds (distance) P-C4' energy: -57.891 flat angles C4'-P-C4' energy: -58.370 flat angles P-C4'-P energy: -33.187 tors. eta vs tors. theta energy: -70.460 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -894.542311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.542311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.037024 (E_RNA) where: Base-Base interactions energy: -615.841 where: short stacking energy: -254.434 Base-Backbone interact. energy: -1.059 local terms energy: -278.137426 where: bonds (distance) C4'-P energy: -57.312 bonds (distance) P-C4' energy: -49.028 flat angles C4'-P-C4' energy: -59.493 flat angles P-C4'-P energy: -38.524 tors. eta vs tors. theta energy: -73.780 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -793.670810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.670810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.106877 (E_RNA) where: Base-Base interactions energy: -520.157 where: short stacking energy: -215.160 Base-Backbone interact. energy: -0.531 local terms energy: -274.419179 where: bonds (distance) C4'-P energy: -54.659 bonds (distance) P-C4' energy: -60.738 flat angles C4'-P-C4' energy: -50.416 flat angles P-C4'-P energy: -41.519 tors. eta vs tors. theta energy: -67.088 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -771.446772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.446772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.063426 (E_RNA) where: Base-Base interactions energy: -539.109 where: short stacking energy: -237.278 Base-Backbone interact. energy: -1.142 local terms energy: -232.813031 where: bonds (distance) C4'-P energy: -47.224 bonds (distance) P-C4' energy: -54.811 flat angles C4'-P-C4' energy: -45.673 flat angles P-C4'-P energy: -28.728 tors. eta vs tors. theta energy: -56.377 Dist. restrs. and SS energy: 1.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -713.490410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.490410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.053121 (E_RNA) where: Base-Base interactions energy: -479.340 where: short stacking energy: -195.206 Base-Backbone interact. energy: 1.399 local terms energy: -236.111896 where: bonds (distance) C4'-P energy: -53.435 bonds (distance) P-C4' energy: -59.140 flat angles C4'-P-C4' energy: -56.584 flat angles P-C4'-P energy: -24.692 tors. eta vs tors. theta energy: -42.261 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -1104.257489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.257489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.293201 (E_RNA) where: Base-Base interactions energy: -749.822 where: short stacking energy: -317.474 Base-Backbone interact. energy: 1.776 local terms energy: -357.246842 where: bonds (distance) C4'-P energy: -68.318 bonds (distance) P-C4' energy: -68.310 flat angles C4'-P-C4' energy: -71.227 flat angles P-C4'-P energy: -53.583 tors. eta vs tors. theta energy: -95.809 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -1053.173760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.173760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.255082 (E_RNA) where: Base-Base interactions energy: -735.887 where: short stacking energy: -302.414 Base-Backbone interact. energy: -1.325 local terms energy: -317.043417 where: bonds (distance) C4'-P energy: -63.772 bonds (distance) P-C4' energy: -56.810 flat angles C4'-P-C4' energy: -69.044 flat angles P-C4'-P energy: -39.209 tors. eta vs tors. theta energy: -88.208 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -1000.034563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.034563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.525879 (E_RNA) where: Base-Base interactions energy: -680.197 where: short stacking energy: -276.248 Base-Backbone interact. energy: -1.142 local terms energy: -319.187707 where: bonds (distance) C4'-P energy: -56.747 bonds (distance) P-C4' energy: -54.059 flat angles C4'-P-C4' energy: -70.249 flat angles P-C4'-P energy: -45.434 tors. eta vs tors. theta energy: -92.699 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -979.195457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.195457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.910219 (E_RNA) where: Base-Base interactions energy: -670.622 where: short stacking energy: -271.635 Base-Backbone interact. energy: -2.073 local terms energy: -307.214816 where: bonds (distance) C4'-P energy: -55.897 bonds (distance) P-C4' energy: -55.666 flat angles C4'-P-C4' energy: -72.159 flat angles P-C4'-P energy: -46.244 tors. eta vs tors. theta energy: -77.249 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -971.047224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.047224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.884274 (E_RNA) where: Base-Base interactions energy: -672.667 where: short stacking energy: -268.609 Base-Backbone interact. energy: -1.004 local terms energy: -299.213516 where: bonds (distance) C4'-P energy: -50.713 bonds (distance) P-C4' energy: -56.233 flat angles C4'-P-C4' energy: -65.617 flat angles P-C4'-P energy: -41.401 tors. eta vs tors. theta energy: -85.250 Dist. restrs. and SS energy: 1.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -913.718250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.718250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.219037 (E_RNA) where: Base-Base interactions energy: -647.089 where: short stacking energy: -264.024 Base-Backbone interact. energy: 1.101 local terms energy: -268.231174 where: bonds (distance) C4'-P energy: -34.867 bonds (distance) P-C4' energy: -51.093 flat angles C4'-P-C4' energy: -61.147 flat angles P-C4'-P energy: -46.393 tors. eta vs tors. theta energy: -74.731 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -877.624160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.624160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.160749 (E_RNA) where: Base-Base interactions energy: -596.090 where: short stacking energy: -242.054 Base-Backbone interact. energy: -1.451 local terms energy: -281.620262 where: bonds (distance) C4'-P energy: -49.529 bonds (distance) P-C4' energy: -55.187 flat angles C4'-P-C4' energy: -60.800 flat angles P-C4'-P energy: -39.737 tors. eta vs tors. theta energy: -76.367 Dist. restrs. and SS energy: 1.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -788.695851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.695851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.277048 (E_RNA) where: Base-Base interactions energy: -543.527 where: short stacking energy: -229.322 Base-Backbone interact. energy: -0.822 local terms energy: -244.928862 where: bonds (distance) C4'-P energy: -38.517 bonds (distance) P-C4' energy: -58.927 flat angles C4'-P-C4' energy: -48.793 flat angles P-C4'-P energy: -37.420 tors. eta vs tors. theta energy: -61.271 Dist. restrs. and SS energy: 0.581 (S_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: 112 Temperature: 1.300000 Total energy: -746.285050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.285050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.540194 (E_RNA) where: Base-Base interactions energy: -497.078 where: short stacking energy: -198.254 Base-Backbone interact. energy: 1.194 local terms energy: -251.656096 where: bonds (distance) C4'-P energy: -37.576 bonds (distance) P-C4' energy: -61.830 flat angles C4'-P-C4' energy: -59.163 flat angles P-C4'-P energy: -36.781 tors. eta vs tors. theta energy: -56.306 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -746.624712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.624712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.760717 (E_RNA) where: Base-Base interactions energy: -512.912 where: short stacking energy: -205.281 Base-Backbone interact. energy: 0.634 local terms energy: -235.482811 where: bonds (distance) C4'-P energy: -48.595 bonds (distance) P-C4' energy: -49.980 flat angles C4'-P-C4' energy: -49.717 flat angles P-C4'-P energy: -39.592 tors. eta vs tors. theta energy: -47.599 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -1104.932841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.932841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.999179 (E_RNA) where: Base-Base interactions energy: -765.789 where: short stacking energy: -321.158 Base-Backbone interact. energy: -0.589 local terms energy: -339.621362 where: bonds (distance) C4'-P energy: -61.290 bonds (distance) P-C4' energy: -63.518 flat angles C4'-P-C4' energy: -64.030 flat angles P-C4'-P energy: -53.652 tors. eta vs tors. theta energy: -97.131 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -1082.811070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.811070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.522020 (E_RNA) where: Base-Base interactions energy: -743.423 where: short stacking energy: -319.706 Base-Backbone interact. energy: -0.044 local terms energy: -340.055023 where: bonds (distance) C4'-P energy: -68.196 bonds (distance) P-C4' energy: -65.191 flat angles C4'-P-C4' energy: -75.945 flat angles P-C4'-P energy: -36.161 tors. eta vs tors. theta energy: -94.562 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -1011.085186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.085186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.578926 (E_RNA) where: Base-Base interactions energy: -705.955 where: short stacking energy: -300.055 Base-Backbone interact. energy: -1.734 local terms energy: -303.890078 where: bonds (distance) C4'-P energy: -54.826 bonds (distance) P-C4' energy: -58.078 flat angles C4'-P-C4' energy: -62.744 flat angles P-C4'-P energy: -41.821 tors. eta vs tors. theta energy: -86.421 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -999.504077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.504077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.316396 (E_RNA) where: Base-Base interactions energy: -675.645 where: short stacking energy: -278.952 Base-Backbone interact. energy: -0.266 local terms energy: -325.405327 where: bonds (distance) C4'-P energy: -63.425 bonds (distance) P-C4' energy: -61.722 flat angles C4'-P-C4' energy: -66.502 flat angles P-C4'-P energy: -41.912 tors. eta vs tors. theta energy: -91.844 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -970.995369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.995369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.663278 (E_RNA) where: Base-Base interactions energy: -658.523 where: short stacking energy: -264.034 Base-Backbone interact. energy: -1.458 local terms energy: -312.682105 where: bonds (distance) C4'-P energy: -57.341 bonds (distance) P-C4' energy: -55.578 flat angles C4'-P-C4' energy: -66.195 flat angles P-C4'-P energy: -50.741 tors. eta vs tors. theta energy: -82.828 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -898.468502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.468502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.712929 (E_RNA) where: Base-Base interactions energy: -616.353 where: short stacking energy: -251.257 Base-Backbone interact. energy: -0.289 local terms energy: -283.071187 where: bonds (distance) C4'-P energy: -48.614 bonds (distance) P-C4' energy: -57.821 flat angles C4'-P-C4' energy: -57.046 flat angles P-C4'-P energy: -40.825 tors. eta vs tors. theta energy: -78.765 Dist. restrs. and SS energy: 1.244 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -887.773610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.773610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.859671 (E_RNA) where: Base-Base interactions energy: -610.693 where: short stacking energy: -242.942 Base-Backbone interact. energy: -1.188 local terms energy: -276.978592 where: bonds (distance) C4'-P energy: -46.045 bonds (distance) P-C4' energy: -58.383 flat angles C4'-P-C4' energy: -54.866 flat angles P-C4'-P energy: -46.055 tors. eta vs tors. theta energy: -71.630 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -754.963489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.963489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.474608 (E_RNA) where: Base-Base interactions energy: -501.315 where: short stacking energy: -212.523 Base-Backbone interact. energy: -2.077 local terms energy: -253.083044 where: bonds (distance) C4'-P energy: -46.736 bonds (distance) P-C4' energy: -60.858 flat angles C4'-P-C4' energy: -61.170 flat angles P-C4'-P energy: -42.254 tors. eta vs tors. theta energy: -42.066 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -795.635605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.635605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.100274 (E_RNA) where: Base-Base interactions energy: -557.080 where: short stacking energy: -223.072 Base-Backbone interact. energy: -0.544 local terms energy: -239.476269 where: bonds (distance) C4'-P energy: -44.749 bonds (distance) P-C4' energy: -52.561 flat angles C4'-P-C4' energy: -48.608 flat angles P-C4'-P energy: -29.069 tors. eta vs tors. theta energy: -64.489 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -737.235524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.235524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.900742 (E_RNA) where: Base-Base interactions energy: -499.110 where: short stacking energy: -206.003 Base-Backbone interact. energy: -1.295 local terms energy: -238.496252 where: bonds (distance) C4'-P energy: -49.286 bonds (distance) P-C4' energy: -49.935 flat angles C4'-P-C4' energy: -52.750 flat angles P-C4'-P energy: -34.375 tors. eta vs tors. theta energy: -52.149 Dist. restrs. and SS energy: 1.665 (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: 7 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -1104.825160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.825160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.352995 (E_RNA) where: Base-Base interactions energy: -767.620 where: short stacking energy: -342.330 Base-Backbone interact. energy: 0.673 local terms energy: -339.405725 where: bonds (distance) C4'-P energy: -61.800 bonds (distance) P-C4' energy: -59.860 flat angles C4'-P-C4' energy: -74.766 flat angles P-C4'-P energy: -50.083 tors. eta vs tors. theta energy: -92.897 Dist. restrs. and SS energy: 1.528 (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: 5 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -1075.086011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.086011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.040769 (E_RNA) where: Base-Base interactions energy: -752.556 where: short stacking energy: -300.122 Base-Backbone interact. energy: -0.778 local terms energy: -323.706773 where: bonds (distance) C4'-P energy: -60.309 bonds (distance) P-C4' energy: -65.681 flat angles C4'-P-C4' energy: -65.711 flat angles P-C4'-P energy: -38.943 tors. eta vs tors. theta energy: -93.062 Dist. restrs. and SS energy: 1.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -1026.519343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.519343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.333847 (E_RNA) where: Base-Base interactions energy: -712.858 where: short stacking energy: -285.876 Base-Backbone interact. energy: -3.435 local terms energy: -311.040536 where: bonds (distance) C4'-P energy: -63.990 bonds (distance) P-C4' energy: -56.314 flat angles C4'-P-C4' energy: -63.176 flat angles P-C4'-P energy: -42.288 tors. eta vs tors. theta energy: -85.273 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -982.195168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.195168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.024101 (E_RNA) where: Base-Base interactions energy: -663.991 where: short stacking energy: -272.548 Base-Backbone interact. energy: -0.919 local terms energy: -318.114100 where: bonds (distance) C4'-P energy: -62.499 bonds (distance) P-C4' energy: -65.470 flat angles C4'-P-C4' energy: -73.892 flat angles P-C4'-P energy: -40.989 tors. eta vs tors. theta energy: -75.263 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -945.952859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.952859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.190461 (E_RNA) where: Base-Base interactions energy: -651.219 where: short stacking energy: -256.879 Base-Backbone interact. energy: -0.988 local terms energy: -294.982848 where: bonds (distance) C4'-P energy: -50.217 bonds (distance) P-C4' energy: -56.548 flat angles C4'-P-C4' energy: -62.606 flat angles P-C4'-P energy: -41.357 tors. eta vs tors. theta energy: -84.255 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -946.479917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.479917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.780876 (E_RNA) where: Base-Base interactions energy: -636.716 where: short stacking energy: -267.345 Base-Backbone interact. energy: -0.420 local terms energy: -309.645116 where: bonds (distance) C4'-P energy: -54.528 bonds (distance) P-C4' energy: -62.282 flat angles C4'-P-C4' energy: -67.073 flat angles P-C4'-P energy: -40.817 tors. eta vs tors. theta energy: -84.946 Dist. restrs. and SS energy: 0.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -865.414533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.414533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.283356 (E_RNA) where: Base-Base interactions energy: -582.838 where: short stacking energy: -238.222 Base-Backbone interact. energy: 1.334 local terms energy: -284.779932 where: bonds (distance) C4'-P energy: -54.466 bonds (distance) P-C4' energy: -54.820 flat angles C4'-P-C4' energy: -61.331 flat angles P-C4'-P energy: -45.120 tors. eta vs tors. theta energy: -69.043 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -790.311067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.311067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.278281 (E_RNA) where: Base-Base interactions energy: -537.247 where: short stacking energy: -228.963 Base-Backbone interact. energy: -0.254 local terms energy: -253.777219 where: bonds (distance) C4'-P energy: -33.131 bonds (distance) P-C4' energy: -63.574 flat angles C4'-P-C4' energy: -54.418 flat angles P-C4'-P energy: -46.043 tors. eta vs tors. theta energy: -56.610 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -814.718139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.718139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.900907 (E_RNA) where: Base-Base interactions energy: -543.987 where: short stacking energy: -221.023 Base-Backbone interact. energy: -0.872 local terms energy: -271.041905 where: bonds (distance) C4'-P energy: -55.990 bonds (distance) P-C4' energy: -56.269 flat angles C4'-P-C4' energy: -56.711 flat angles P-C4'-P energy: -39.967 tors. eta vs tors. theta energy: -62.105 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -749.154495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.154495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.624808 (E_RNA) where: Base-Base interactions energy: -497.718 where: short stacking energy: -191.953 Base-Backbone interact. energy: -2.680 local terms energy: -251.226791 where: bonds (distance) C4'-P energy: -49.349 bonds (distance) P-C4' energy: -52.261 flat angles C4'-P-C4' energy: -68.002 flat angles P-C4'-P energy: -35.133 tors. eta vs tors. theta energy: -46.481 Dist. restrs. and SS energy: 2.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -1115.464715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.464715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.903620 (E_RNA) where: Base-Base interactions energy: -765.091 where: short stacking energy: -332.738 Base-Backbone interact. energy: -0.727 local terms energy: -352.085792 where: bonds (distance) C4'-P energy: -63.971 bonds (distance) P-C4' energy: -63.691 flat angles C4'-P-C4' energy: -81.180 flat angles P-C4'-P energy: -49.445 tors. eta vs tors. theta energy: -93.799 Dist. restrs. and SS energy: 2.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -1071.670154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.670154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.329129 (E_RNA) where: Base-Base interactions energy: -728.632 where: short stacking energy: -283.495 Base-Backbone interact. energy: -1.216 local terms energy: -342.480805 where: bonds (distance) C4'-P energy: -67.927 bonds (distance) P-C4' energy: -76.097 flat angles C4'-P-C4' energy: -67.016 flat angles P-C4'-P energy: -44.851 tors. eta vs tors. theta energy: -86.590 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -1007.391658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.391658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.049101 (E_RNA) where: Base-Base interactions energy: -696.673 where: short stacking energy: -279.801 Base-Backbone interact. energy: -0.334 local terms energy: -312.042381 where: bonds (distance) C4'-P energy: -52.137 bonds (distance) P-C4' energy: -62.310 flat angles C4'-P-C4' energy: -64.593 flat angles P-C4'-P energy: -48.201 tors. eta vs tors. theta energy: -84.802 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -1015.938303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.938303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.025196 (E_RNA) where: Base-Base interactions energy: -720.439 where: short stacking energy: -298.835 Base-Backbone interact. energy: -0.672 local terms energy: -296.914502 where: bonds (distance) C4'-P energy: -39.736 bonds (distance) P-C4' energy: -55.570 flat angles C4'-P-C4' energy: -69.773 flat angles P-C4'-P energy: -41.142 tors. eta vs tors. theta energy: -90.693 Dist. restrs. and SS energy: 2.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -1000.166220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.166220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.199045 (E_RNA) where: Base-Base interactions energy: -673.714 where: short stacking energy: -280.913 Base-Backbone interact. energy: -0.581 local terms energy: -328.904865 where: bonds (distance) C4'-P energy: -60.698 bonds (distance) P-C4' energy: -59.240 flat angles C4'-P-C4' energy: -63.779 flat angles P-C4'-P energy: -50.332 tors. eta vs tors. theta energy: -94.855 Dist. restrs. and SS energy: 3.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -909.582876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.582876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.813657 (E_RNA) where: Base-Base interactions energy: -627.242 where: short stacking energy: -244.131 Base-Backbone interact. energy: 1.693 local terms energy: -285.264334 where: bonds (distance) C4'-P energy: -54.497 bonds (distance) P-C4' energy: -48.705 flat angles C4'-P-C4' energy: -62.649 flat angles P-C4'-P energy: -39.100 tors. eta vs tors. theta energy: -80.314 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -819.909992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.909992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.557671 (E_RNA) where: Base-Base interactions energy: -550.223 where: short stacking energy: -227.867 Base-Backbone interact. energy: -0.195 local terms energy: -271.139096 where: bonds (distance) C4'-P energy: -46.825 bonds (distance) P-C4' energy: -48.768 flat angles C4'-P-C4' energy: -67.688 flat angles P-C4'-P energy: -41.250 tors. eta vs tors. theta energy: -66.609 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -847.513961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.513961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.808612 (E_RNA) where: Base-Base interactions energy: -566.302 where: short stacking energy: -237.818 Base-Backbone interact. energy: -1.184 local terms energy: -282.323117 where: bonds (distance) C4'-P energy: -43.368 bonds (distance) P-C4' energy: -68.439 flat angles C4'-P-C4' energy: -62.076 flat angles P-C4'-P energy: -42.433 tors. eta vs tors. theta energy: -66.007 Dist. restrs. and SS energy: 2.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -764.875691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.875691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.951128 (E_RNA) where: Base-Base interactions energy: -509.722 where: short stacking energy: -219.658 Base-Backbone interact. energy: -0.181 local terms energy: -259.048039 where: bonds (distance) C4'-P energy: -39.688 bonds (distance) P-C4' energy: -55.271 flat angles C4'-P-C4' energy: -56.697 flat angles P-C4'-P energy: -48.013 tors. eta vs tors. theta energy: -59.379 Dist. restrs. and SS energy: 4.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -743.218352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.218352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.822161 (E_RNA) where: Base-Base interactions energy: -524.205 where: short stacking energy: -211.220 Base-Backbone interact. energy: -0.624 local terms energy: -219.993977 where: bonds (distance) C4'-P energy: -41.036 bonds (distance) P-C4' energy: -52.293 flat angles C4'-P-C4' energy: -51.365 flat angles P-C4'-P energy: -23.419 tors. eta vs tors. theta energy: -51.881 Dist. restrs. and SS energy: 1.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -1103.482349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.482349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.063901 (E_RNA) where: Base-Base interactions energy: -751.250 where: short stacking energy: -318.209 Base-Backbone interact. energy: -1.992 local terms energy: -351.821313 where: bonds (distance) C4'-P energy: -63.147 bonds (distance) P-C4' energy: -69.593 flat angles C4'-P-C4' energy: -74.597 flat angles P-C4'-P energy: -49.615 tors. eta vs tors. theta energy: -94.869 Dist. restrs. and SS energy: 1.582 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -1059.157777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.157777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.248794 (E_RNA) where: Base-Base interactions energy: -720.280 where: short stacking energy: -295.997 Base-Backbone interact. energy: -0.483 local terms energy: -339.485887 where: bonds (distance) C4'-P energy: -56.603 bonds (distance) P-C4' energy: -68.717 flat angles C4'-P-C4' energy: -72.444 flat angles P-C4'-P energy: -49.948 tors. eta vs tors. theta energy: -91.774 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -1025.465624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.465624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.745530 (E_RNA) where: Base-Base interactions energy: -702.844 where: short stacking energy: -288.167 Base-Backbone interact. energy: -0.009 local terms energy: -323.892596 where: bonds (distance) C4'-P energy: -63.034 bonds (distance) P-C4' energy: -51.036 flat angles C4'-P-C4' energy: -66.902 flat angles P-C4'-P energy: -50.329 tors. eta vs tors. theta energy: -92.592 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -1014.737993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.737993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.233372 (E_RNA) where: Base-Base interactions energy: -710.038 where: short stacking energy: -301.498 Base-Backbone interact. energy: -0.356 local terms energy: -304.839748 where: bonds (distance) C4'-P energy: -55.753 bonds (distance) P-C4' energy: -54.908 flat angles C4'-P-C4' energy: -66.621 flat angles P-C4'-P energy: -40.113 tors. eta vs tors. theta energy: -87.445 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -998.655894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.655894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.402452 (E_RNA) where: Base-Base interactions energy: -689.699 where: short stacking energy: -300.360 Base-Backbone interact. energy: 0.183 local terms energy: -310.886075 where: bonds (distance) C4'-P energy: -51.832 bonds (distance) P-C4' energy: -52.592 flat angles C4'-P-C4' energy: -62.275 flat angles P-C4'-P energy: -47.591 tors. eta vs tors. theta energy: -96.596 Dist. restrs. and SS energy: 1.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -906.351478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.351478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.392143 (E_RNA) where: Base-Base interactions energy: -625.551 where: short stacking energy: -259.766 Base-Backbone interact. energy: 7.551 local terms energy: -290.392296 where: bonds (distance) C4'-P energy: -47.525 bonds (distance) P-C4' energy: -60.795 flat angles C4'-P-C4' energy: -57.500 flat angles P-C4'-P energy: -44.432 tors. eta vs tors. theta energy: -80.140 Dist. restrs. and SS energy: 2.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -867.343204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.343204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.154623 (E_RNA) where: Base-Base interactions energy: -581.397 where: short stacking energy: -256.123 Base-Backbone interact. energy: 1.462 local terms energy: -288.219900 where: bonds (distance) C4'-P energy: -54.952 bonds (distance) P-C4' energy: -56.144 flat angles C4'-P-C4' energy: -63.362 flat angles P-C4'-P energy: -44.113 tors. eta vs tors. theta energy: -69.650 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -811.995173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.995173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.119253 (E_RNA) where: Base-Base interactions energy: -534.874 where: short stacking energy: -218.423 Base-Backbone interact. energy: 0.185 local terms energy: -278.430161 where: bonds (distance) C4'-P energy: -48.931 bonds (distance) P-C4' energy: -62.558 flat angles C4'-P-C4' energy: -64.666 flat angles P-C4'-P energy: -41.993 tors. eta vs tors. theta energy: -60.282 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -793.477569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.477569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.738036 (E_RNA) where: Base-Base interactions energy: -550.852 where: short stacking energy: -213.711 Base-Backbone interact. energy: -1.191 local terms energy: -242.695469 where: bonds (distance) C4'-P energy: -41.110 bonds (distance) P-C4' energy: -45.862 flat angles C4'-P-C4' energy: -58.386 flat angles P-C4'-P energy: -36.685 tors. eta vs tors. theta energy: -60.653 Dist. restrs. and SS energy: 1.260 (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: 1 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -726.305409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.305409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.408181 (E_RNA) where: Base-Base interactions energy: -502.932 where: short stacking energy: -187.633 Base-Backbone interact. energy: 2.224 local terms energy: -227.700409 where: bonds (distance) C4'-P energy: -44.799 bonds (distance) P-C4' energy: -50.821 flat angles C4'-P-C4' energy: -54.075 flat angles P-C4'-P energy: -29.217 tors. eta vs tors. theta energy: -48.788 Dist. restrs. and SS energy: 2.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -1102.868710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.868710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.390247 (E_RNA) where: Base-Base interactions energy: -751.566 where: short stacking energy: -310.985 Base-Backbone interact. energy: -2.411 local terms energy: -350.413226 where: bonds (distance) C4'-P energy: -64.336 bonds (distance) P-C4' energy: -66.360 flat angles C4'-P-C4' energy: -67.268 flat angles P-C4'-P energy: -48.232 tors. eta vs tors. theta energy: -104.218 Dist. restrs. and SS energy: 1.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -1075.554803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.554803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.132817 (E_RNA) where: Base-Base interactions energy: -743.554 where: short stacking energy: -313.177 Base-Backbone interact. energy: -1.721 local terms energy: -331.857966 where: bonds (distance) C4'-P energy: -63.306 bonds (distance) P-C4' energy: -59.764 flat angles C4'-P-C4' energy: -68.298 flat angles P-C4'-P energy: -49.258 tors. eta vs tors. theta energy: -91.232 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -1015.708573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.708573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.347701 (E_RNA) where: Base-Base interactions energy: -702.402 where: short stacking energy: -290.875 Base-Backbone interact. energy: -1.483 local terms energy: -313.463495 where: bonds (distance) C4'-P energy: -67.425 bonds (distance) P-C4' energy: -66.973 flat angles C4'-P-C4' energy: -56.046 flat angles P-C4'-P energy: -29.048 tors. eta vs tors. theta energy: -93.972 Dist. restrs. and SS energy: 1.639 (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: 6 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -1010.016642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.016642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.480627 (E_RNA) where: Base-Base interactions energy: -687.640 where: short stacking energy: -292.530 Base-Backbone interact. energy: 0.889 local terms energy: -323.729363 where: bonds (distance) C4'-P energy: -57.047 bonds (distance) P-C4' energy: -58.991 flat angles C4'-P-C4' energy: -70.903 flat angles P-C4'-P energy: -47.893 tors. eta vs tors. theta energy: -88.895 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -980.468118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.468118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.144902 (E_RNA) where: Base-Base interactions energy: -692.523 where: short stacking energy: -279.802 Base-Backbone interact. energy: -0.327 local terms energy: -288.294970 where: bonds (distance) C4'-P energy: -46.093 bonds (distance) P-C4' energy: -58.213 flat angles C4'-P-C4' energy: -57.465 flat angles P-C4'-P energy: -43.202 tors. eta vs tors. theta energy: -83.322 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -934.309016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.309016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.246542 (E_RNA) where: Base-Base interactions energy: -645.565 where: short stacking energy: -254.144 Base-Backbone interact. energy: -0.420 local terms energy: -289.260798 where: bonds (distance) C4'-P energy: -57.097 bonds (distance) P-C4' energy: -44.966 flat angles C4'-P-C4' energy: -62.254 flat angles P-C4'-P energy: -40.304 tors. eta vs tors. theta energy: -84.640 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -884.390976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.390976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.705519 (E_RNA) where: Base-Base interactions energy: -597.645 where: short stacking energy: -254.771 Base-Backbone interact. energy: -0.421 local terms energy: -287.639692 where: bonds (distance) C4'-P energy: -57.348 bonds (distance) P-C4' energy: -50.700 flat angles C4'-P-C4' energy: -64.892 flat angles P-C4'-P energy: -38.386 tors. eta vs tors. theta energy: -76.314 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -819.893358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.893358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.798039 (E_RNA) where: Base-Base interactions energy: -572.335 where: short stacking energy: -239.697 Base-Backbone interact. energy: 0.361 local terms energy: -248.823768 where: bonds (distance) C4'-P energy: -56.064 bonds (distance) P-C4' energy: -45.027 flat angles C4'-P-C4' energy: -59.965 flat angles P-C4'-P energy: -23.992 tors. eta vs tors. theta energy: -63.775 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -793.106214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.106214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.754524 (E_RNA) where: Base-Base interactions energy: -528.522 where: short stacking energy: -213.291 Base-Backbone interact. energy: -1.596 local terms energy: -263.636518 where: bonds (distance) C4'-P energy: -57.597 bonds (distance) P-C4' energy: -53.250 flat angles C4'-P-C4' energy: -54.683 flat angles P-C4'-P energy: -39.423 tors. eta vs tors. theta energy: -58.683 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -705.491656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.491656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.331339 (E_RNA) where: Base-Base interactions energy: -472.333 where: short stacking energy: -190.979 Base-Backbone interact. energy: 0.542 local terms energy: -236.540022 where: bonds (distance) C4'-P energy: -50.902 bonds (distance) P-C4' energy: -43.623 flat angles C4'-P-C4' energy: -56.025 flat angles P-C4'-P energy: -40.994 tors. eta vs tors. theta energy: -44.996 Dist. restrs. and SS energy: 2.840 (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: 7 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -1115.838568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.838568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.680668 (E_RNA) where: Base-Base interactions energy: -758.074 where: short stacking energy: -319.618 Base-Backbone interact. energy: -0.868 local terms energy: -357.738509 where: bonds (distance) C4'-P energy: -71.121 bonds (distance) P-C4' energy: -58.377 flat angles C4'-P-C4' energy: -75.059 flat angles P-C4'-P energy: -49.671 tors. eta vs tors. theta energy: -103.510 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -1068.012474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.012474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.212682 (E_RNA) where: Base-Base interactions energy: -738.591 where: short stacking energy: -313.504 Base-Backbone interact. energy: -1.097 local terms energy: -328.524123 where: bonds (distance) C4'-P energy: -55.669 bonds (distance) P-C4' energy: -66.869 flat angles C4'-P-C4' energy: -70.911 flat angles P-C4'-P energy: -45.753 tors. eta vs tors. theta energy: -89.322 Dist. restrs. and SS energy: 0.200 (S_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: 118 Temperature: 1.000000 Total energy: -1015.724936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.724936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.892807 (E_RNA) where: Base-Base interactions energy: -691.931 where: short stacking energy: -285.912 Base-Backbone interact. energy: -0.227 local terms energy: -324.735138 where: bonds (distance) C4'-P energy: -60.664 bonds (distance) P-C4' energy: -60.162 flat angles C4'-P-C4' energy: -70.701 flat angles P-C4'-P energy: -50.188 tors. eta vs tors. theta energy: -83.020 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -978.099457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.099457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.758459 (E_RNA) where: Base-Base interactions energy: -652.426 where: short stacking energy: -277.050 Base-Backbone interact. energy: -3.035 local terms energy: -323.296869 where: bonds (distance) C4'-P energy: -47.139 bonds (distance) P-C4' energy: -61.189 flat angles C4'-P-C4' energy: -68.488 flat angles P-C4'-P energy: -52.918 tors. eta vs tors. theta energy: -93.563 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -960.193269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.193269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.754549 (E_RNA) where: Base-Base interactions energy: -684.311 where: short stacking energy: -277.865 Base-Backbone interact. energy: -0.676 local terms energy: -275.768012 where: bonds (distance) C4'-P energy: -43.269 bonds (distance) P-C4' energy: -52.035 flat angles C4'-P-C4' energy: -59.250 flat angles P-C4'-P energy: -36.893 tors. eta vs tors. theta energy: -84.322 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -949.447587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.447587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.758540 (E_RNA) where: Base-Base interactions energy: -654.384 where: short stacking energy: -265.099 Base-Backbone interact. energy: -2.114 local terms energy: -294.260490 where: bonds (distance) C4'-P energy: -55.830 bonds (distance) P-C4' energy: -52.498 flat angles C4'-P-C4' energy: -64.449 flat angles P-C4'-P energy: -41.222 tors. eta vs tors. theta energy: -80.261 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -883.985115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.985115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.108015 (E_RNA) where: Base-Base interactions energy: -610.158 where: short stacking energy: -244.828 Base-Backbone interact. energy: -0.955 local terms energy: -273.994307 where: bonds (distance) C4'-P energy: -50.608 bonds (distance) P-C4' energy: -58.402 flat angles C4'-P-C4' energy: -64.911 flat angles P-C4'-P energy: -31.375 tors. eta vs tors. theta energy: -68.697 Dist. restrs. and SS energy: 1.123 (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: 10 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -778.287713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.287713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.473723 (E_RNA) where: Base-Base interactions energy: -510.616 where: short stacking energy: -206.932 Base-Backbone interact. energy: -2.936 local terms energy: -265.922102 where: bonds (distance) C4'-P energy: -49.933 bonds (distance) P-C4' energy: -61.723 flat angles C4'-P-C4' energy: -54.402 flat angles P-C4'-P energy: -45.074 tors. eta vs tors. theta energy: -54.790 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -800.940270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.940270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.434407 (E_RNA) where: Base-Base interactions energy: -543.295 where: short stacking energy: -222.919 Base-Backbone interact. energy: 2.465 local terms energy: -261.603957 where: bonds (distance) C4'-P energy: -48.619 bonds (distance) P-C4' energy: -61.194 flat angles C4'-P-C4' energy: -53.698 flat angles P-C4'-P energy: -36.556 tors. eta vs tors. theta energy: -61.537 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -699.275188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.275188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.989815 (E_RNA) where: Base-Base interactions energy: -498.233 where: short stacking energy: -190.733 Base-Backbone interact. energy: -0.590 local terms energy: -201.166554 where: bonds (distance) C4'-P energy: -28.080 bonds (distance) P-C4' energy: -38.053 flat angles C4'-P-C4' energy: -50.341 flat angles P-C4'-P energy: -38.946 tors. eta vs tors. theta energy: -45.745 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -1116.957610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.957610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.544788 (E_RNA) where: Base-Base interactions energy: -775.950 where: short stacking energy: -317.491 Base-Backbone interact. energy: -0.747 local terms energy: -341.848159 where: bonds (distance) C4'-P energy: -67.593 bonds (distance) P-C4' energy: -59.486 flat angles C4'-P-C4' energy: -68.619 flat angles P-C4'-P energy: -45.970 tors. eta vs tors. theta energy: -100.180 Dist. restrs. and SS energy: 1.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -1075.400830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.400830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.240734 (E_RNA) where: Base-Base interactions energy: -729.183 where: short stacking energy: -297.194 Base-Backbone interact. energy: -1.032 local terms energy: -346.026491 where: bonds (distance) C4'-P energy: -63.466 bonds (distance) P-C4' energy: -66.007 flat angles C4'-P-C4' energy: -76.809 flat angles P-C4'-P energy: -51.658 tors. eta vs tors. theta energy: -88.085 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -1012.712767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.712767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.748138 (E_RNA) where: Base-Base interactions energy: -690.059 where: short stacking energy: -291.482 Base-Backbone interact. energy: -0.397 local terms energy: -324.291816 where: bonds (distance) C4'-P energy: -58.470 bonds (distance) P-C4' energy: -55.657 flat angles C4'-P-C4' energy: -66.665 flat angles P-C4'-P energy: -49.092 tors. eta vs tors. theta energy: -94.407 Dist. restrs. and SS energy: 2.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -1029.668500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.668500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.299817 (E_RNA) where: Base-Base interactions energy: -695.878 where: short stacking energy: -287.453 Base-Backbone interact. energy: -0.842 local terms energy: -333.580230 where: bonds (distance) C4'-P energy: -58.946 bonds (distance) P-C4' energy: -66.511 flat angles C4'-P-C4' energy: -68.605 flat angles P-C4'-P energy: -42.928 tors. eta vs tors. theta energy: -96.591 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -982.517146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.517146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.385657 (E_RNA) where: Base-Base interactions energy: -668.939 where: short stacking energy: -283.109 Base-Backbone interact. energy: -1.669 local terms energy: -312.777484 where: bonds (distance) C4'-P energy: -61.179 bonds (distance) P-C4' energy: -65.048 flat angles C4'-P-C4' energy: -59.841 flat angles P-C4'-P energy: -46.797 tors. eta vs tors. theta energy: -79.913 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -878.780193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.780193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.591932 (E_RNA) where: Base-Base interactions energy: -588.042 where: short stacking energy: -238.199 Base-Backbone interact. energy: 0.496 local terms energy: -292.046099 where: bonds (distance) C4'-P energy: -54.564 bonds (distance) P-C4' energy: -63.325 flat angles C4'-P-C4' energy: -64.974 flat angles P-C4'-P energy: -35.434 tors. eta vs tors. theta energy: -73.749 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -848.199950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.199950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.664379 (E_RNA) where: Base-Base interactions energy: -570.734 where: short stacking energy: -232.581 Base-Backbone interact. energy: -1.714 local terms energy: -277.217069 where: bonds (distance) C4'-P energy: -53.316 bonds (distance) P-C4' energy: -51.583 flat angles C4'-P-C4' energy: -58.865 flat angles P-C4'-P energy: -40.967 tors. eta vs tors. theta energy: -72.487 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -798.312820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.312820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.290519 (E_RNA) where: Base-Base interactions energy: -545.182 where: short stacking energy: -225.519 Base-Backbone interact. energy: -0.888 local terms energy: -253.220160 where: bonds (distance) C4'-P energy: -49.351 bonds (distance) P-C4' energy: -52.762 flat angles C4'-P-C4' energy: -64.939 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -60.491 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -758.558356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.558356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.696343 (E_RNA) where: Base-Base interactions energy: -506.562 where: short stacking energy: -208.621 Base-Backbone interact. energy: -1.217 local terms energy: -253.917136 where: bonds (distance) C4'-P energy: -55.742 bonds (distance) P-C4' energy: -46.917 flat angles C4'-P-C4' energy: -59.731 flat angles P-C4'-P energy: -30.254 tors. eta vs tors. theta energy: -61.274 Dist. restrs. and SS energy: 3.138 (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: 119 Temperature: 1.350000 Total energy: -742.422534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.422534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.040355 (E_RNA) where: Base-Base interactions energy: -501.824 where: short stacking energy: -193.534 Base-Backbone interact. energy: 0.333 local terms energy: -242.548776 where: bonds (distance) C4'-P energy: -57.164 bonds (distance) P-C4' energy: -47.842 flat angles C4'-P-C4' energy: -55.122 flat angles P-C4'-P energy: -26.649 tors. eta vs tors. theta energy: -55.772 Dist. restrs. and SS energy: 1.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -1072.885211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.885211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.421697 (E_RNA) where: Base-Base interactions energy: -748.862 where: short stacking energy: -317.577 Base-Backbone interact. energy: -1.194 local terms energy: -323.365059 where: bonds (distance) C4'-P energy: -69.422 bonds (distance) P-C4' energy: -55.633 flat angles C4'-P-C4' energy: -67.587 flat angles P-C4'-P energy: -38.611 tors. eta vs tors. theta energy: -92.113 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -1093.312157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.312157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.083691 (E_RNA) where: Base-Base interactions energy: -733.452 where: short stacking energy: -313.813 Base-Backbone interact. energy: -1.270 local terms energy: -359.362043 where: bonds (distance) C4'-P energy: -61.258 bonds (distance) P-C4' energy: -61.563 flat angles C4'-P-C4' energy: -73.068 flat angles P-C4'-P energy: -56.293 tors. eta vs tors. theta energy: -107.179 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -1032.540298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.540298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.015903 (E_RNA) where: Base-Base interactions energy: -703.181 where: short stacking energy: -299.963 Base-Backbone interact. energy: -0.958 local terms energy: -328.877077 where: bonds (distance) C4'-P energy: -56.287 bonds (distance) P-C4' energy: -68.602 flat angles C4'-P-C4' energy: -60.828 flat angles P-C4'-P energy: -47.004 tors. eta vs tors. theta energy: -96.157 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -993.770667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.770667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.233402 (E_RNA) where: Base-Base interactions energy: -697.820 where: short stacking energy: -278.923 Base-Backbone interact. energy: 2.355 local terms energy: -299.768581 where: bonds (distance) C4'-P energy: -55.245 bonds (distance) P-C4' energy: -65.657 flat angles C4'-P-C4' energy: -61.754 flat angles P-C4'-P energy: -43.239 tors. eta vs tors. theta energy: -73.874 Dist. restrs. and SS energy: 1.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -958.847581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.847581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.319129 (E_RNA) where: Base-Base interactions energy: -660.083 where: short stacking energy: -269.096 Base-Backbone interact. energy: -0.573 local terms energy: -299.663214 where: bonds (distance) C4'-P energy: -58.079 bonds (distance) P-C4' energy: -55.358 flat angles C4'-P-C4' energy: -68.913 flat angles P-C4'-P energy: -34.905 tors. eta vs tors. theta energy: -82.408 Dist. restrs. and SS energy: 1.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -886.850101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.850101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.096596 (E_RNA) where: Base-Base interactions energy: -601.984 where: short stacking energy: -266.015 Base-Backbone interact. energy: 0.701 local terms energy: -286.813668 where: bonds (distance) C4'-P energy: -44.140 bonds (distance) P-C4' energy: -60.290 flat angles C4'-P-C4' energy: -60.610 flat angles P-C4'-P energy: -43.268 tors. eta vs tors. theta energy: -78.505 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -845.214657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.214657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.150968 (E_RNA) where: Base-Base interactions energy: -591.609 where: short stacking energy: -225.765 Base-Backbone interact. energy: -1.427 local terms energy: -254.114809 where: bonds (distance) C4'-P energy: -60.892 bonds (distance) P-C4' energy: -47.703 flat angles C4'-P-C4' energy: -54.112 flat angles P-C4'-P energy: -34.639 tors. eta vs tors. theta energy: -56.769 Dist. restrs. and SS energy: 1.936 (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: 10 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -797.093364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.093364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.549292 (E_RNA) where: Base-Base interactions energy: -559.273 where: short stacking energy: -241.794 Base-Backbone interact. energy: 0.192 local terms energy: -240.467591 where: bonds (distance) C4'-P energy: -44.926 bonds (distance) P-C4' energy: -41.659 flat angles C4'-P-C4' energy: -57.239 flat angles P-C4'-P energy: -31.976 tors. eta vs tors. theta energy: -64.667 Dist. restrs. and SS energy: 2.456 (S_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: 120 Temperature: 1.300000 Total energy: -760.181378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.181378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.266071 (E_RNA) where: Base-Base interactions energy: -531.425 where: short stacking energy: -220.827 Base-Backbone interact. energy: -2.219 local terms energy: -227.622239 where: bonds (distance) C4'-P energy: -42.581 bonds (distance) P-C4' energy: -48.697 flat angles C4'-P-C4' energy: -52.891 flat angles P-C4'-P energy: -30.836 tors. eta vs tors. theta energy: -52.617 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -749.740134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.740134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.848656 (E_RNA) where: Base-Base interactions energy: -528.046 where: short stacking energy: -222.187 Base-Backbone interact. energy: 0.347 local terms energy: -223.149804 where: bonds (distance) C4'-P energy: -42.113 bonds (distance) P-C4' energy: -49.540 flat angles C4'-P-C4' energy: -41.926 flat angles P-C4'-P energy: -37.556 tors. eta vs tors. theta energy: -52.015 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -1082.333811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.333811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.758093 (E_RNA) where: Base-Base interactions energy: -736.112 where: short stacking energy: -311.290 Base-Backbone interact. energy: -1.094 local terms energy: -346.551675 where: bonds (distance) C4'-P energy: -63.822 bonds (distance) P-C4' energy: -68.937 flat angles C4'-P-C4' energy: -71.470 flat angles P-C4'-P energy: -42.232 tors. eta vs tors. theta energy: -100.090 Dist. restrs. and SS energy: 1.424 (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: 7 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -1084.436383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.436383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.327295 (E_RNA) where: Base-Base interactions energy: -746.968 where: short stacking energy: -310.160 Base-Backbone interact. energy: -0.229 local terms energy: -338.129846 where: bonds (distance) C4'-P energy: -55.371 bonds (distance) P-C4' energy: -58.161 flat angles C4'-P-C4' energy: -74.371 flat angles P-C4'-P energy: -43.870 tors. eta vs tors. theta energy: -106.357 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -1033.557141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.557141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.706229 (E_RNA) where: Base-Base interactions energy: -710.199 where: short stacking energy: -295.384 Base-Backbone interact. energy: -0.695 local terms energy: -323.811681 where: bonds (distance) C4'-P energy: -63.410 bonds (distance) P-C4' energy: -66.968 flat angles C4'-P-C4' energy: -63.542 flat angles P-C4'-P energy: -39.945 tors. eta vs tors. theta energy: -89.946 Dist. restrs. and SS energy: 1.149 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -1001.888443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.888443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.839821 (E_RNA) where: Base-Base interactions energy: -696.700 where: short stacking energy: -284.398 Base-Backbone interact. energy: -0.948 local terms energy: -306.192457 where: bonds (distance) C4'-P energy: -54.226 bonds (distance) P-C4' energy: -52.370 flat angles C4'-P-C4' energy: -72.616 flat angles P-C4'-P energy: -43.192 tors. eta vs tors. theta energy: -83.788 Dist. restrs. and SS energy: 1.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -970.975247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.975247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.779044 (E_RNA) where: Base-Base interactions energy: -654.556 where: short stacking energy: -263.414 Base-Backbone interact. energy: 0.057 local terms energy: -318.279417 where: bonds (distance) C4'-P energy: -61.231 bonds (distance) P-C4' energy: -54.640 flat angles C4'-P-C4' energy: -73.364 flat angles P-C4'-P energy: -48.166 tors. eta vs tors. theta energy: -80.879 Dist. restrs. and SS energy: 1.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -900.001758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.001758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.674325 (E_RNA) where: Base-Base interactions energy: -621.599 where: short stacking energy: -257.541 Base-Backbone interact. energy: -0.110 local terms energy: -279.965106 where: bonds (distance) C4'-P energy: -55.777 bonds (distance) P-C4' energy: -52.467 flat angles C4'-P-C4' energy: -59.974 flat angles P-C4'-P energy: -36.367 tors. eta vs tors. theta energy: -75.379 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -839.377476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.377476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.511370 (E_RNA) where: Base-Base interactions energy: -563.922 where: short stacking energy: -229.732 Base-Backbone interact. energy: 1.757 local terms energy: -278.346305 where: bonds (distance) C4'-P energy: -55.414 bonds (distance) P-C4' energy: -52.227 flat angles C4'-P-C4' energy: -61.370 flat angles P-C4'-P energy: -42.946 tors. eta vs tors. theta energy: -66.390 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -777.998928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.998928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.476064 (E_RNA) where: Base-Base interactions energy: -525.185 where: short stacking energy: -233.215 Base-Backbone interact. energy: 1.076 local terms energy: -254.366590 where: bonds (distance) C4'-P energy: -52.042 bonds (distance) P-C4' energy: -49.202 flat angles C4'-P-C4' energy: -64.767 flat angles P-C4'-P energy: -34.896 tors. eta vs tors. theta energy: -53.458 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -779.446973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.446973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.327961 (E_RNA) where: Base-Base interactions energy: -526.516 where: short stacking energy: -180.486 Base-Backbone interact. energy: 4.177 local terms energy: -257.988959 where: bonds (distance) C4'-P energy: -52.837 bonds (distance) P-C4' energy: -61.938 flat angles C4'-P-C4' energy: -60.642 flat angles P-C4'-P energy: -34.226 tors. eta vs tors. theta energy: -48.345 Dist. restrs. and SS energy: 0.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -805.865216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.865216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.507716 (E_RNA) where: Base-Base interactions energy: -542.976 where: short stacking energy: -219.031 Base-Backbone interact. energy: -0.567 local terms energy: -262.964647 where: bonds (distance) C4'-P energy: -53.376 bonds (distance) P-C4' energy: -53.496 flat angles C4'-P-C4' energy: -53.286 flat angles P-C4'-P energy: -43.031 tors. eta vs tors. theta energy: -59.775 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -1092.749969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.749969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.531842 (E_RNA) where: Base-Base interactions energy: -741.456 where: short stacking energy: -304.359 Base-Backbone interact. energy: 0.312 local terms energy: -352.387434 where: bonds (distance) C4'-P energy: -64.651 bonds (distance) P-C4' energy: -60.743 flat angles C4'-P-C4' energy: -72.081 flat angles P-C4'-P energy: -59.659 tors. eta vs tors. theta energy: -95.253 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -1076.266493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.266493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.199768 (E_RNA) where: Base-Base interactions energy: -746.210 where: short stacking energy: -317.263 Base-Backbone interact. energy: 1.139 local terms energy: -332.128733 where: bonds (distance) C4'-P energy: -58.575 bonds (distance) P-C4' energy: -61.483 flat angles C4'-P-C4' energy: -65.956 flat angles P-C4'-P energy: -51.082 tors. eta vs tors. theta energy: -95.033 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -1050.914912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.914912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.785382 (E_RNA) where: Base-Base interactions energy: -714.736 where: short stacking energy: -315.492 Base-Backbone interact. energy: -0.483 local terms energy: -337.566177 where: bonds (distance) C4'-P energy: -58.203 bonds (distance) P-C4' energy: -68.615 flat angles C4'-P-C4' energy: -71.393 flat angles P-C4'-P energy: -48.976 tors. eta vs tors. theta energy: -90.379 Dist. restrs. and SS energy: 1.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -1025.631273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.631273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.483079 (E_RNA) where: Base-Base interactions energy: -718.270 where: short stacking energy: -295.021 Base-Backbone interact. energy: -0.797 local terms energy: -308.415448 where: bonds (distance) C4'-P energy: -51.549 bonds (distance) P-C4' energy: -53.747 flat angles C4'-P-C4' energy: -59.855 flat angles P-C4'-P energy: -48.790 tors. eta vs tors. theta energy: -94.474 Dist. restrs. and SS energy: 1.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -966.882070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.882070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.839049 (E_RNA) where: Base-Base interactions energy: -657.927 where: short stacking energy: -271.661 Base-Backbone interact. energy: -0.798 local terms energy: -310.114437 where: bonds (distance) C4'-P energy: -61.277 bonds (distance) P-C4' energy: -57.971 flat angles C4'-P-C4' energy: -67.186 flat angles P-C4'-P energy: -37.586 tors. eta vs tors. theta energy: -86.095 Dist. restrs. and SS energy: 1.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -881.932938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.932938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.677425 (E_RNA) where: Base-Base interactions energy: -589.519 where: short stacking energy: -246.247 Base-Backbone interact. energy: -0.968 local terms energy: -295.190613 where: bonds (distance) C4'-P energy: -61.032 bonds (distance) P-C4' energy: -51.395 flat angles C4'-P-C4' energy: -62.928 flat angles P-C4'-P energy: -45.335 tors. eta vs tors. theta energy: -74.501 Dist. restrs. and SS energy: 3.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -856.755682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.755682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.235681 (E_RNA) where: Base-Base interactions energy: -583.788 where: short stacking energy: -240.082 Base-Backbone interact. energy: -0.270 local terms energy: -274.177351 where: bonds (distance) C4'-P energy: -54.310 bonds (distance) P-C4' energy: -63.161 flat angles C4'-P-C4' energy: -64.754 flat angles P-C4'-P energy: -27.351 tors. eta vs tors. theta energy: -64.601 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -818.510609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.510609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.321100 (E_RNA) where: Base-Base interactions energy: -546.177 where: short stacking energy: -224.365 Base-Backbone interact. energy: -0.606 local terms energy: -272.538401 where: bonds (distance) C4'-P energy: -58.135 bonds (distance) P-C4' energy: -50.163 flat angles C4'-P-C4' energy: -61.509 flat angles P-C4'-P energy: -35.108 tors. eta vs tors. theta energy: -67.624 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -780.905341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.905341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.496141 (E_RNA) where: Base-Base interactions energy: -550.031 where: short stacking energy: -210.978 Base-Backbone interact. energy: 3.643 local terms energy: -235.108252 where: bonds (distance) C4'-P energy: -53.894 bonds (distance) P-C4' energy: -38.203 flat angles C4'-P-C4' energy: -57.132 flat angles P-C4'-P energy: -41.090 tors. eta vs tors. theta energy: -44.789 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -749.959983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.959983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.425040 (E_RNA) where: Base-Base interactions energy: -477.091 where: short stacking energy: -182.013 Base-Backbone interact. energy: -0.341 local terms energy: -273.993238 where: bonds (distance) C4'-P energy: -61.262 bonds (distance) P-C4' energy: -67.564 flat angles C4'-P-C4' energy: -56.759 flat angles P-C4'-P energy: -36.251 tors. eta vs tors. theta energy: -52.157 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -1094.034142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.034142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.569059 (E_RNA) where: Base-Base interactions energy: -742.711 where: short stacking energy: -308.069 Base-Backbone interact. energy: -2.620 local terms energy: -350.237772 where: bonds (distance) C4'-P energy: -62.831 bonds (distance) P-C4' energy: -61.028 flat angles C4'-P-C4' energy: -71.752 flat angles P-C4'-P energy: -53.087 tors. eta vs tors. theta energy: -101.540 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -1085.739172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.739172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.584074 (E_RNA) where: Base-Base interactions energy: -750.505 where: short stacking energy: -299.058 Base-Backbone interact. energy: -0.681 local terms energy: -335.398090 where: bonds (distance) C4'-P energy: -65.791 bonds (distance) P-C4' energy: -63.931 flat angles C4'-P-C4' energy: -72.654 flat angles P-C4'-P energy: -44.856 tors. eta vs tors. theta energy: -88.166 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -1040.322496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.322496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.491511 (E_RNA) where: Base-Base interactions energy: -709.496 where: short stacking energy: -288.703 Base-Backbone interact. energy: -0.461 local terms energy: -332.533983 where: bonds (distance) C4'-P energy: -65.064 bonds (distance) P-C4' energy: -62.797 flat angles C4'-P-C4' energy: -69.104 flat angles P-C4'-P energy: -47.014 tors. eta vs tors. theta energy: -88.556 Dist. restrs. and SS energy: 2.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -1003.767692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.767692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.278291 (E_RNA) where: Base-Base interactions energy: -705.997 where: short stacking energy: -274.301 Base-Backbone interact. energy: 0.532 local terms energy: -298.812530 where: bonds (distance) C4'-P energy: -58.620 bonds (distance) P-C4' energy: -60.456 flat angles C4'-P-C4' energy: -56.999 flat angles P-C4'-P energy: -42.350 tors. eta vs tors. theta energy: -80.387 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -927.688669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.688669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.698862 (E_RNA) where: Base-Base interactions energy: -621.888 where: short stacking energy: -252.149 Base-Backbone interact. energy: -0.366 local terms energy: -306.445303 where: bonds (distance) C4'-P energy: -59.972 bonds (distance) P-C4' energy: -53.973 flat angles C4'-P-C4' energy: -68.933 flat angles P-C4'-P energy: -42.320 tors. eta vs tors. theta energy: -81.247 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -941.766999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.766999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.157414 (E_RNA) where: Base-Base interactions energy: -638.637 where: short stacking energy: -255.350 Base-Backbone interact. energy: -2.036 local terms energy: -301.484647 where: bonds (distance) C4'-P energy: -52.234 bonds (distance) P-C4' energy: -63.085 flat angles C4'-P-C4' energy: -63.861 flat angles P-C4'-P energy: -46.004 tors. eta vs tors. theta energy: -76.301 Dist. restrs. and SS energy: 0.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -848.658013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.658013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.453167 (E_RNA) where: Base-Base interactions energy: -566.885 where: short stacking energy: -227.733 Base-Backbone interact. energy: -0.845 local terms energy: -281.723040 where: bonds (distance) C4'-P energy: -59.518 bonds (distance) P-C4' energy: -47.144 flat angles C4'-P-C4' energy: -61.204 flat angles P-C4'-P energy: -46.074 tors. eta vs tors. theta energy: -67.784 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -791.467886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.467886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.358080 (E_RNA) where: Base-Base interactions energy: -532.855 where: short stacking energy: -207.973 Base-Backbone interact. energy: -1.816 local terms energy: -257.687433 where: bonds (distance) C4'-P energy: -51.125 bonds (distance) P-C4' energy: -53.615 flat angles C4'-P-C4' energy: -56.861 flat angles P-C4'-P energy: -42.896 tors. eta vs tors. theta energy: -53.191 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -771.099196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.099196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.254548 (E_RNA) where: Base-Base interactions energy: -544.336 where: short stacking energy: -208.718 Base-Backbone interact. energy: 1.092 local terms energy: -229.010836 where: bonds (distance) C4'-P energy: -47.294 bonds (distance) P-C4' energy: -46.005 flat angles C4'-P-C4' energy: -63.744 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -47.710 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -740.868241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.868241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.955687 (E_RNA) where: Base-Base interactions energy: -507.085 where: short stacking energy: -195.655 Base-Backbone interact. energy: -1.494 local terms energy: -233.377384 where: bonds (distance) C4'-P energy: -40.379 bonds (distance) P-C4' energy: -53.569 flat angles C4'-P-C4' energy: -42.195 flat angles P-C4'-P energy: -36.412 tors. eta vs tors. theta energy: -60.822 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -1095.569954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.569954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.712352 (E_RNA) where: Base-Base interactions energy: -742.173 where: short stacking energy: -319.061 Base-Backbone interact. energy: -2.409 local terms energy: -352.130880 where: bonds (distance) C4'-P energy: -67.306 bonds (distance) P-C4' energy: -63.228 flat angles C4'-P-C4' energy: -69.256 flat angles P-C4'-P energy: -49.474 tors. eta vs tors. theta energy: -102.866 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -1085.456703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.456703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.304937 (E_RNA) where: Base-Base interactions energy: -737.024 where: short stacking energy: -324.556 Base-Backbone interact. energy: 0.213 local terms energy: -349.494624 where: bonds (distance) C4'-P energy: -68.103 bonds (distance) P-C4' energy: -63.767 flat angles C4'-P-C4' energy: -65.182 flat angles P-C4'-P energy: -53.106 tors. eta vs tors. theta energy: -99.337 Dist. restrs. and SS energy: 0.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -1038.024049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.024049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.851769 (E_RNA) where: Base-Base interactions energy: -721.630 where: short stacking energy: -302.775 Base-Backbone interact. energy: -1.842 local terms energy: -315.379343 where: bonds (distance) C4'-P energy: -47.422 bonds (distance) P-C4' energy: -60.784 flat angles C4'-P-C4' energy: -71.535 flat angles P-C4'-P energy: -51.060 tors. eta vs tors. theta energy: -84.580 Dist. restrs. and SS energy: 0.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -1004.679552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.679552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.695287 (E_RNA) where: Base-Base interactions energy: -689.597 where: short stacking energy: -298.340 Base-Backbone interact. energy: -0.727 local terms energy: -315.371220 where: bonds (distance) C4'-P energy: -58.676 bonds (distance) P-C4' energy: -59.942 flat angles C4'-P-C4' energy: -60.869 flat angles P-C4'-P energy: -42.641 tors. eta vs tors. theta energy: -93.243 Dist. restrs. and SS energy: 1.016 (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: 4 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -959.927472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.927472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.469771 (E_RNA) where: Base-Base interactions energy: -668.168 where: short stacking energy: -270.017 Base-Backbone interact. energy: 0.927 local terms energy: -294.228507 where: bonds (distance) C4'-P energy: -47.358 bonds (distance) P-C4' energy: -59.514 flat angles C4'-P-C4' energy: -61.820 flat angles P-C4'-P energy: -36.874 tors. eta vs tors. theta energy: -88.663 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -906.141909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.141909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.330629 (E_RNA) where: Base-Base interactions energy: -624.148 where: short stacking energy: -271.355 Base-Backbone interact. energy: -1.235 local terms energy: -282.946990 where: bonds (distance) C4'-P energy: -51.441 bonds (distance) P-C4' energy: -50.552 flat angles C4'-P-C4' energy: -72.772 flat angles P-C4'-P energy: -31.195 tors. eta vs tors. theta energy: -76.987 Dist. restrs. and SS energy: 2.189 (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: 124 Temperature: 1.200000 Total energy: -827.618041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.618041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.539131 (E_RNA) where: Base-Base interactions energy: -558.947 where: short stacking energy: -220.047 Base-Backbone interact. energy: -0.955 local terms energy: -269.636518 where: bonds (distance) C4'-P energy: -52.374 bonds (distance) P-C4' energy: -48.141 flat angles C4'-P-C4' energy: -58.994 flat angles P-C4'-P energy: -44.604 tors. eta vs tors. theta energy: -65.525 Dist. restrs. and SS energy: 1.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -834.144327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.144327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.291452 (E_RNA) where: Base-Base interactions energy: -573.278 where: short stacking energy: -219.604 Base-Backbone interact. energy: 2.861 local terms energy: -264.874629 where: bonds (distance) C4'-P energy: -49.759 bonds (distance) P-C4' energy: -57.308 flat angles C4'-P-C4' energy: -59.273 flat angles P-C4'-P energy: -32.447 tors. eta vs tors. theta energy: -66.088 Dist. restrs. and SS energy: 1.147 (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: 1 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -822.941414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.941414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.799159 (E_RNA) where: Base-Base interactions energy: -583.565 where: short stacking energy: -234.583 Base-Backbone interact. energy: -1.652 local terms energy: -239.581843 where: bonds (distance) C4'-P energy: -44.831 bonds (distance) P-C4' energy: -50.028 flat angles C4'-P-C4' energy: -46.415 flat angles P-C4'-P energy: -34.033 tors. eta vs tors. theta energy: -64.275 Dist. restrs. and SS energy: 1.858 (S_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: 124 Temperature: 1.350000 Total energy: -765.052364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.052364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.863714 (E_RNA) where: Base-Base interactions energy: -535.935 where: short stacking energy: -228.857 Base-Backbone interact. energy: 0.698 local terms energy: -231.626585 where: bonds (distance) C4'-P energy: -42.296 bonds (distance) P-C4' energy: -46.179 flat angles C4'-P-C4' energy: -50.686 flat angles P-C4'-P energy: -41.824 tors. eta vs tors. theta energy: -50.642 Dist. restrs. and SS energy: 1.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -1089.957093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.957093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.256161 (E_RNA) where: Base-Base interactions energy: -734.902 where: short stacking energy: -318.002 Base-Backbone interact. energy: -1.810 local terms energy: -354.544052 where: bonds (distance) C4'-P energy: -68.868 bonds (distance) P-C4' energy: -66.567 flat angles C4'-P-C4' energy: -73.507 flat angles P-C4'-P energy: -44.091 tors. eta vs tors. theta energy: -101.511 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -1066.268262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.268262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.254474 (E_RNA) where: Base-Base interactions energy: -716.772 where: short stacking energy: -318.151 Base-Backbone interact. energy: -0.894 local terms energy: -349.588353 where: bonds (distance) C4'-P energy: -63.470 bonds (distance) P-C4' energy: -67.734 flat angles C4'-P-C4' energy: -66.503 flat angles P-C4'-P energy: -53.369 tors. eta vs tors. theta energy: -98.512 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -1056.002338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.002338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.335342 (E_RNA) where: Base-Base interactions energy: -729.133 where: short stacking energy: -307.542 Base-Backbone interact. energy: -0.606 local terms energy: -327.596108 where: bonds (distance) C4'-P energy: -45.472 bonds (distance) P-C4' energy: -62.761 flat angles C4'-P-C4' energy: -73.290 flat angles P-C4'-P energy: -46.457 tors. eta vs tors. theta energy: -99.617 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -1008.560568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.560568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.729716 (E_RNA) where: Base-Base interactions energy: -698.732 where: short stacking energy: -296.793 Base-Backbone interact. energy: -3.185 local terms energy: -307.812753 where: bonds (distance) C4'-P energy: -53.902 bonds (distance) P-C4' energy: -53.788 flat angles C4'-P-C4' energy: -60.469 flat angles P-C4'-P energy: -47.356 tors. eta vs tors. theta energy: -92.298 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -936.850005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.850005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.133131 (E_RNA) where: Base-Base interactions energy: -669.163 where: short stacking energy: -284.142 Base-Backbone interact. energy: 2.409 local terms energy: -271.378765 where: bonds (distance) C4'-P energy: -42.942 bonds (distance) P-C4' energy: -50.777 flat angles C4'-P-C4' energy: -59.159 flat angles P-C4'-P energy: -37.938 tors. eta vs tors. theta energy: -80.563 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -849.999219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.999219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.238632 (E_RNA) where: Base-Base interactions energy: -566.223 where: short stacking energy: -233.452 Base-Backbone interact. energy: -0.937 local terms energy: -284.079180 where: bonds (distance) C4'-P energy: -54.215 bonds (distance) P-C4' energy: -56.243 flat angles C4'-P-C4' energy: -64.774 flat angles P-C4'-P energy: -41.095 tors. eta vs tors. theta energy: -67.752 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -874.340088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.340088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.529912 (E_RNA) where: Base-Base interactions energy: -607.431 where: short stacking energy: -233.856 Base-Backbone interact. energy: 1.064 local terms energy: -269.163478 where: bonds (distance) C4'-P energy: -58.978 bonds (distance) P-C4' energy: -52.536 flat angles C4'-P-C4' energy: -53.296 flat angles P-C4'-P energy: -36.842 tors. eta vs tors. theta energy: -67.511 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -811.750278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.750278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.505552 (E_RNA) where: Base-Base interactions energy: -549.610 where: short stacking energy: -214.520 Base-Backbone interact. energy: -0.129 local terms energy: -262.766570 where: bonds (distance) C4'-P energy: -45.491 bonds (distance) P-C4' energy: -59.921 flat angles C4'-P-C4' energy: -60.467 flat angles P-C4'-P energy: -24.206 tors. eta vs tors. theta energy: -72.681 Dist. restrs. and SS energy: 0.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -812.780563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.780563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.483125 (E_RNA) where: Base-Base interactions energy: -548.138 where: short stacking energy: -220.840 Base-Backbone interact. energy: -0.910 local terms energy: -264.434548 where: bonds (distance) C4'-P energy: -45.212 bonds (distance) P-C4' energy: -59.026 flat angles C4'-P-C4' energy: -59.540 flat angles P-C4'-P energy: -41.954 tors. eta vs tors. theta energy: -58.703 Dist. restrs. and SS energy: 0.703 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -744.754729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.754729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.043916 (E_RNA) where: Base-Base interactions energy: -493.467 where: short stacking energy: -201.296 Base-Backbone interact. energy: -0.844 local terms energy: -251.732278 where: bonds (distance) C4'-P energy: -49.993 bonds (distance) P-C4' energy: -64.975 flat angles C4'-P-C4' energy: -56.423 flat angles P-C4'-P energy: -31.641 tors. eta vs tors. theta energy: -48.701 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -1097.964312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.964312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.942314 (E_RNA) where: Base-Base interactions energy: -758.284 where: short stacking energy: -316.722 Base-Backbone interact. energy: -1.862 local terms energy: -338.796865 where: bonds (distance) C4'-P energy: -65.095 bonds (distance) P-C4' energy: -72.931 flat angles C4'-P-C4' energy: -65.258 flat angles P-C4'-P energy: -42.875 tors. eta vs tors. theta energy: -92.638 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -1073.914296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.914296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.274232 (E_RNA) where: Base-Base interactions energy: -731.395 where: short stacking energy: -301.845 Base-Backbone interact. energy: -2.959 local terms energy: -340.919795 where: bonds (distance) C4'-P energy: -57.261 bonds (distance) P-C4' energy: -64.794 flat angles C4'-P-C4' energy: -70.030 flat angles P-C4'-P energy: -54.262 tors. eta vs tors. theta energy: -94.573 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -1042.427100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.427100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.441438 (E_RNA) where: Base-Base interactions energy: -717.648 where: short stacking energy: -309.362 Base-Backbone interact. energy: -0.991 local terms energy: -324.802405 where: bonds (distance) C4'-P energy: -59.247 bonds (distance) P-C4' energy: -62.847 flat angles C4'-P-C4' energy: -72.025 flat angles P-C4'-P energy: -38.406 tors. eta vs tors. theta energy: -92.277 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -1017.061902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.061902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.660044 (E_RNA) where: Base-Base interactions energy: -711.125 where: short stacking energy: -290.635 Base-Backbone interact. energy: -1.299 local terms energy: -305.235940 where: bonds (distance) C4'-P energy: -57.024 bonds (distance) P-C4' energy: -57.902 flat angles C4'-P-C4' energy: -65.587 flat angles P-C4'-P energy: -40.142 tors. eta vs tors. theta energy: -84.581 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -946.059988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.059988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.731039 (E_RNA) where: Base-Base interactions energy: -649.523 where: short stacking energy: -274.756 Base-Backbone interact. energy: -0.779 local terms energy: -296.429410 where: bonds (distance) C4'-P energy: -55.296 bonds (distance) P-C4' energy: -61.800 flat angles C4'-P-C4' energy: -57.021 flat angles P-C4'-P energy: -46.542 tors. eta vs tors. theta energy: -75.771 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -873.337462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.337462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.668758 (E_RNA) where: Base-Base interactions energy: -599.759 where: short stacking energy: -245.156 Base-Backbone interact. energy: -2.306 local terms energy: -271.603504 where: bonds (distance) C4'-P energy: -49.419 bonds (distance) P-C4' energy: -45.622 flat angles C4'-P-C4' energy: -60.297 flat angles P-C4'-P energy: -39.363 tors. eta vs tors. theta energy: -76.903 Dist. restrs. and SS energy: 0.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -829.482248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.482248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.154425 (E_RNA) where: Base-Base interactions energy: -606.473 where: short stacking energy: -249.613 Base-Backbone interact. energy: 3.751 local terms energy: -227.432289 where: bonds (distance) C4'-P energy: -38.597 bonds (distance) P-C4' energy: -50.028 flat angles C4'-P-C4' energy: -48.194 flat angles P-C4'-P energy: -32.141 tors. eta vs tors. theta energy: -58.472 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -776.810620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.810620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.652824 (E_RNA) where: Base-Base interactions energy: -531.798 where: short stacking energy: -212.526 Base-Backbone interact. energy: 2.096 local terms energy: -247.950539 where: bonds (distance) C4'-P energy: -48.063 bonds (distance) P-C4' energy: -42.732 flat angles C4'-P-C4' energy: -53.955 flat angles P-C4'-P energy: -38.969 tors. eta vs tors. theta energy: -64.232 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -795.324998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.324998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.844873 (E_RNA) where: Base-Base interactions energy: -553.387 where: short stacking energy: -220.741 Base-Backbone interact. energy: -0.027 local terms energy: -242.430652 where: bonds (distance) C4'-P energy: -46.419 bonds (distance) P-C4' energy: -44.494 flat angles C4'-P-C4' energy: -55.242 flat angles P-C4'-P energy: -37.674 tors. eta vs tors. theta energy: -58.601 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -730.542111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.542111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.872675 (E_RNA) where: Base-Base interactions energy: -487.583 where: short stacking energy: -184.900 Base-Backbone interact. energy: 0.304 local terms energy: -245.593728 where: bonds (distance) C4'-P energy: -56.825 bonds (distance) P-C4' energy: -52.748 flat angles C4'-P-C4' energy: -49.896 flat angles P-C4'-P energy: -28.338 tors. eta vs tors. theta energy: -57.786 Dist. restrs. and SS energy: 2.331 (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: 127 Temperature: 0.900000 Total energy: -1096.469718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.469718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.578093 (E_RNA) where: Base-Base interactions energy: -740.670 where: short stacking energy: -304.914 Base-Backbone interact. energy: -1.015 local terms energy: -355.893019 where: bonds (distance) C4'-P energy: -66.141 bonds (distance) P-C4' energy: -64.281 flat angles C4'-P-C4' energy: -71.817 flat angles P-C4'-P energy: -56.081 tors. eta vs tors. theta energy: -97.573 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -1077.123383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.123383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.064240 (E_RNA) where: Base-Base interactions energy: -737.741 where: short stacking energy: -307.432 Base-Backbone interact. energy: -2.159 local terms energy: -338.164228 where: bonds (distance) C4'-P energy: -57.260 bonds (distance) P-C4' energy: -65.354 flat angles C4'-P-C4' energy: -73.355 flat angles P-C4'-P energy: -49.994 tors. eta vs tors. theta energy: -92.201 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -1040.929001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.929001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.223848 (E_RNA) where: Base-Base interactions energy: -726.653 where: short stacking energy: -314.507 Base-Backbone interact. energy: -0.645 local terms energy: -314.926161 where: bonds (distance) C4'-P energy: -51.286 bonds (distance) P-C4' energy: -63.710 flat angles C4'-P-C4' energy: -61.061 flat angles P-C4'-P energy: -44.168 tors. eta vs tors. theta energy: -94.702 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -992.271748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.271748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.236136 (E_RNA) where: Base-Base interactions energy: -678.433 where: short stacking energy: -277.605 Base-Backbone interact. energy: -1.648 local terms energy: -313.155050 where: bonds (distance) C4'-P energy: -45.845 bonds (distance) P-C4' energy: -58.377 flat angles C4'-P-C4' energy: -67.479 flat angles P-C4'-P energy: -51.793 tors. eta vs tors. theta energy: -89.660 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -986.022150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.022150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.896675 (E_RNA) where: Base-Base interactions energy: -693.626 where: short stacking energy: -288.174 Base-Backbone interact. energy: -1.219 local terms energy: -292.052130 where: bonds (distance) C4'-P energy: -55.117 bonds (distance) P-C4' energy: -54.340 flat angles C4'-P-C4' energy: -59.640 flat angles P-C4'-P energy: -34.729 tors. eta vs tors. theta energy: -88.224 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -828.622793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.622793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.849718 (E_RNA) where: Base-Base interactions energy: -557.138 where: short stacking energy: -231.937 Base-Backbone interact. energy: -1.458 local terms energy: -270.254475 where: bonds (distance) C4'-P energy: -57.934 bonds (distance) P-C4' energy: -53.977 flat angles C4'-P-C4' energy: -60.187 flat angles P-C4'-P energy: -44.337 tors. eta vs tors. theta energy: -53.819 Dist. restrs. and SS energy: 0.227 (S_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: 127 Temperature: 1.200000 Total energy: -851.814103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.814103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.223726 (E_RNA) where: Base-Base interactions energy: -582.132 where: short stacking energy: -212.306 Base-Backbone interact. energy: -1.284 local terms energy: -268.807379 where: bonds (distance) C4'-P energy: -55.275 bonds (distance) P-C4' energy: -51.853 flat angles C4'-P-C4' energy: -64.868 flat angles P-C4'-P energy: -31.801 tors. eta vs tors. theta energy: -65.012 Dist. restrs. and SS energy: 0.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -764.514013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.514013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.079902 (E_RNA) where: Base-Base interactions energy: -505.645 where: short stacking energy: -206.663 Base-Backbone interact. energy: 2.252 local terms energy: -262.687084 where: bonds (distance) C4'-P energy: -53.296 bonds (distance) P-C4' energy: -57.436 flat angles C4'-P-C4' energy: -60.989 flat angles P-C4'-P energy: -38.986 tors. eta vs tors. theta energy: -51.981 Dist. restrs. and SS energy: 1.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -804.140065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.140065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.826975 (E_RNA) where: Base-Base interactions energy: -546.376 where: short stacking energy: -223.982 Base-Backbone interact. energy: -1.295 local terms energy: -257.155822 where: bonds (distance) C4'-P energy: -55.606 bonds (distance) P-C4' energy: -53.580 flat angles C4'-P-C4' energy: -46.617 flat angles P-C4'-P energy: -36.868 tors. eta vs tors. theta energy: -64.484 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -717.260753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.260753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.262413 (E_RNA) where: Base-Base interactions energy: -487.458 where: short stacking energy: -186.817 Base-Backbone interact. energy: -1.214 local terms energy: -231.590239 where: bonds (distance) C4'-P energy: -54.016 bonds (distance) P-C4' energy: -47.273 flat angles C4'-P-C4' energy: -44.993 flat angles P-C4'-P energy: -41.528 tors. eta vs tors. theta energy: -43.780 Dist. restrs. and SS energy: 3.002 (S_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: 128 Temperature: 0.900000 Total energy: -1086.008822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.008822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.020750 (E_RNA) where: Base-Base interactions energy: -738.041 where: short stacking energy: -313.391 Base-Backbone interact. energy: -0.354 local terms energy: -348.625309 where: bonds (distance) C4'-P energy: -67.558 bonds (distance) P-C4' energy: -59.250 flat angles C4'-P-C4' energy: -72.089 flat angles P-C4'-P energy: -48.689 tors. eta vs tors. theta energy: -101.039 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -1083.734645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.734645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.572394 (E_RNA) where: Base-Base interactions energy: -724.811 where: short stacking energy: -322.303 Base-Backbone interact. energy: -1.209 local terms energy: -358.552105 where: bonds (distance) C4'-P energy: -72.572 bonds (distance) P-C4' energy: -56.345 flat angles C4'-P-C4' energy: -73.092 flat angles P-C4'-P energy: -54.278 tors. eta vs tors. theta energy: -102.265 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -1042.961494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.961494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.374963 (E_RNA) where: Base-Base interactions energy: -715.321 where: short stacking energy: -299.350 Base-Backbone interact. energy: -0.204 local terms energy: -327.849840 where: bonds (distance) C4'-P energy: -60.789 bonds (distance) P-C4' energy: -64.458 flat angles C4'-P-C4' energy: -67.452 flat angles P-C4'-P energy: -45.436 tors. eta vs tors. theta energy: -89.715 Dist. restrs. and SS energy: 0.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -1016.123448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.123448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.244856 (E_RNA) where: Base-Base interactions energy: -714.075 where: short stacking energy: -288.771 Base-Backbone interact. energy: -1.058 local terms energy: -303.111595 where: bonds (distance) C4'-P energy: -53.863 bonds (distance) P-C4' energy: -63.060 flat angles C4'-P-C4' energy: -56.412 flat angles P-C4'-P energy: -44.865 tors. eta vs tors. theta energy: -84.911 Dist. restrs. and SS energy: 2.121 (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: 9 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -960.309552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.309552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.832240 (E_RNA) where: Base-Base interactions energy: -650.872 where: short stacking energy: -259.064 Base-Backbone interact. energy: 0.357 local terms energy: -310.317515 where: bonds (distance) C4'-P energy: -48.729 bonds (distance) P-C4' energy: -60.266 flat angles C4'-P-C4' energy: -72.001 flat angles P-C4'-P energy: -51.294 tors. eta vs tors. theta energy: -78.028 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -845.284324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.284324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.307832 (E_RNA) where: Base-Base interactions energy: -574.157 where: short stacking energy: -240.331 Base-Backbone interact. energy: -1.287 local terms energy: -270.864725 where: bonds (distance) C4'-P energy: -49.030 bonds (distance) P-C4' energy: -62.517 flat angles C4'-P-C4' energy: -57.247 flat angles P-C4'-P energy: -34.752 tors. eta vs tors. theta energy: -67.318 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -856.371988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.371988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.259125 (E_RNA) where: Base-Base interactions energy: -594.256 where: short stacking energy: -253.499 Base-Backbone interact. energy: 1.031 local terms energy: -264.033935 where: bonds (distance) C4'-P energy: -35.022 bonds (distance) P-C4' energy: -52.673 flat angles C4'-P-C4' energy: -63.661 flat angles P-C4'-P energy: -45.271 tors. eta vs tors. theta energy: -67.406 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -783.699069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.699069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.410526 (E_RNA) where: Base-Base interactions energy: -534.970 where: short stacking energy: -213.982 Base-Backbone interact. energy: -0.544 local terms energy: -249.897436 where: bonds (distance) C4'-P energy: -49.136 bonds (distance) P-C4' energy: -55.248 flat angles C4'-P-C4' energy: -51.173 flat angles P-C4'-P energy: -37.866 tors. eta vs tors. theta energy: -56.475 Dist. restrs. and SS energy: 1.711 (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: 1 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -758.401453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.401453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.364976 (E_RNA) where: Base-Base interactions energy: -523.654 where: short stacking energy: -198.098 Base-Backbone interact. energy: -3.205 local terms energy: -232.505627 where: bonds (distance) C4'-P energy: -46.865 bonds (distance) P-C4' energy: -57.104 flat angles C4'-P-C4' energy: -55.350 flat angles P-C4'-P energy: -31.770 tors. eta vs tors. theta energy: -41.417 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -721.267001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.267001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.428259 (E_RNA) where: Base-Base interactions energy: -481.324 where: short stacking energy: -195.271 Base-Backbone interact. energy: -0.171 local terms energy: -240.933516 where: bonds (distance) C4'-P energy: -44.570 bonds (distance) P-C4' energy: -60.640 flat angles C4'-P-C4' energy: -56.550 flat angles P-C4'-P energy: -34.048 tors. eta vs tors. theta energy: -45.125 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 5 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -1091.771814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.771814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.640067 (E_RNA) where: Base-Base interactions energy: -759.786 where: short stacking energy: -320.008 Base-Backbone interact. energy: -0.706 local terms energy: -332.148039 where: bonds (distance) C4'-P energy: -53.195 bonds (distance) P-C4' energy: -62.447 flat angles C4'-P-C4' energy: -77.048 flat angles P-C4'-P energy: -41.801 tors. eta vs tors. theta energy: -97.656 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -1089.416855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.416855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.586916 (E_RNA) where: Base-Base interactions energy: -738.454 where: short stacking energy: -317.621 Base-Backbone interact. energy: 0.054 local terms energy: -352.186997 where: bonds (distance) C4'-P energy: -62.494 bonds (distance) P-C4' energy: -67.762 flat angles C4'-P-C4' energy: -71.118 flat angles P-C4'-P energy: -50.458 tors. eta vs tors. theta energy: -100.355 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -1024.594013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.594013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.797112 (E_RNA) where: Base-Base interactions energy: -714.573 where: short stacking energy: -310.717 Base-Backbone interact. energy: -0.316 local terms energy: -310.907854 where: bonds (distance) C4'-P energy: -57.941 bonds (distance) P-C4' energy: -51.845 flat angles C4'-P-C4' energy: -67.868 flat angles P-C4'-P energy: -41.981 tors. eta vs tors. theta energy: -91.273 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -1018.261002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.261002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.971680 (E_RNA) where: Base-Base interactions energy: -711.278 where: short stacking energy: -282.706 Base-Backbone interact. energy: -0.826 local terms energy: -306.866887 where: bonds (distance) C4'-P energy: -57.517 bonds (distance) P-C4' energy: -52.985 flat angles C4'-P-C4' energy: -67.926 flat angles P-C4'-P energy: -43.304 tors. eta vs tors. theta energy: -85.135 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -959.636244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.636244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.239742 (E_RNA) where: Base-Base interactions energy: -668.651 where: short stacking energy: -276.933 Base-Backbone interact. energy: -1.408 local terms energy: -290.181353 where: bonds (distance) C4'-P energy: -52.502 bonds (distance) P-C4' energy: -57.176 flat angles C4'-P-C4' energy: -62.570 flat angles P-C4'-P energy: -42.607 tors. eta vs tors. theta energy: -75.327 Dist. restrs. and SS energy: 0.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -878.089115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.089115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.630262 (E_RNA) where: Base-Base interactions energy: -595.486 where: short stacking energy: -243.728 Base-Backbone interact. energy: -1.642 local terms energy: -282.502554 where: bonds (distance) C4'-P energy: -51.322 bonds (distance) P-C4' energy: -55.184 flat angles C4'-P-C4' energy: -61.847 flat angles P-C4'-P energy: -36.193 tors. eta vs tors. theta energy: -77.957 Dist. restrs. and SS energy: 1.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -855.630422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.630422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.022179 (E_RNA) where: Base-Base interactions energy: -590.442 where: short stacking energy: -242.156 Base-Backbone interact. energy: -1.507 local terms energy: -265.072974 where: bonds (distance) C4'-P energy: -46.698 bonds (distance) P-C4' energy: -53.106 flat angles C4'-P-C4' energy: -51.906 flat angles P-C4'-P energy: -41.840 tors. eta vs tors. theta energy: -71.523 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -797.355447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.355447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.134736 (E_RNA) where: Base-Base interactions energy: -532.641 where: short stacking energy: -210.830 Base-Backbone interact. energy: -0.048 local terms energy: -265.446103 where: bonds (distance) C4'-P energy: -49.226 bonds (distance) P-C4' energy: -51.831 flat angles C4'-P-C4' energy: -55.773 flat angles P-C4'-P energy: -50.468 tors. eta vs tors. theta energy: -58.148 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -747.447640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.447640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.210238 (E_RNA) where: Base-Base interactions energy: -504.130 where: short stacking energy: -205.556 Base-Backbone interact. energy: -2.537 local terms energy: -242.542934 where: bonds (distance) C4'-P energy: -46.037 bonds (distance) P-C4' energy: -64.947 flat angles C4'-P-C4' energy: -63.309 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -43.628 Dist. restrs. and SS energy: 1.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -717.157709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.157709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.203501 (E_RNA) where: Base-Base interactions energy: -490.277 where: short stacking energy: -203.861 Base-Backbone interact. energy: -0.640 local terms energy: -227.286412 where: bonds (distance) C4'-P energy: -37.118 bonds (distance) P-C4' energy: -49.780 flat angles C4'-P-C4' energy: -54.548 flat angles P-C4'-P energy: -33.246 tors. eta vs tors. theta energy: -52.595 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -1089.384940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.384940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.765056 (E_RNA) where: Base-Base interactions energy: -750.859 where: short stacking energy: -320.426 Base-Backbone interact. energy: -0.614 local terms energy: -340.291662 where: bonds (distance) C4'-P energy: -63.056 bonds (distance) P-C4' energy: -58.559 flat angles C4'-P-C4' energy: -70.863 flat angles P-C4'-P energy: -46.220 tors. eta vs tors. theta energy: -101.594 Dist. restrs. and SS energy: 2.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 5 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -1064.736241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.736241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.695699 (E_RNA) where: Base-Base interactions energy: -736.942 where: short stacking energy: -304.592 Base-Backbone interact. energy: -0.254 local terms energy: -329.499715 where: bonds (distance) C4'-P energy: -62.507 bonds (distance) P-C4' energy: -57.404 flat angles C4'-P-C4' energy: -70.152 flat angles P-C4'-P energy: -47.930 tors. eta vs tors. theta energy: -91.507 Dist. restrs. and SS energy: 1.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -1022.869123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.869123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.799427 (E_RNA) where: Base-Base interactions energy: -686.512 where: short stacking energy: -284.038 Base-Backbone interact. energy: -0.252 local terms energy: -337.035407 where: bonds (distance) C4'-P energy: -69.883 bonds (distance) P-C4' energy: -63.150 flat angles C4'-P-C4' energy: -66.998 flat angles P-C4'-P energy: -46.170 tors. eta vs tors. theta energy: -90.835 Dist. restrs. and SS energy: 0.930 (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: 4 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -1028.200963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.200963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.320322 (E_RNA) where: Base-Base interactions energy: -724.877 where: short stacking energy: -298.816 Base-Backbone interact. energy: -2.929 local terms energy: -301.514240 where: bonds (distance) C4'-P energy: -51.563 bonds (distance) P-C4' energy: -50.808 flat angles C4'-P-C4' energy: -69.829 flat angles P-C4'-P energy: -39.810 tors. eta vs tors. theta energy: -89.505 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -984.213201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.213201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.846879 (E_RNA) where: Base-Base interactions energy: -653.170 where: short stacking energy: -270.860 Base-Backbone interact. energy: -0.699 local terms energy: -331.978007 where: bonds (distance) C4'-P energy: -59.167 bonds (distance) P-C4' energy: -72.090 flat angles C4'-P-C4' energy: -73.340 flat angles P-C4'-P energy: -42.228 tors. eta vs tors. theta energy: -85.153 Dist. restrs. and SS energy: 1.634 (S_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: 130 Temperature: 1.150000 Total energy: -928.044382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.044382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.991772 (E_RNA) where: Base-Base interactions energy: -631.859 where: short stacking energy: -267.588 Base-Backbone interact. energy: -0.870 local terms energy: -296.263427 where: bonds (distance) C4'-P energy: -55.501 bonds (distance) P-C4' energy: -55.631 flat angles C4'-P-C4' energy: -68.178 flat angles P-C4'-P energy: -43.449 tors. eta vs tors. theta energy: -73.505 Dist. restrs. and SS energy: 0.947 (S_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: 130 Temperature: 1.200000 Total energy: -863.262503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.262503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.069282 (E_RNA) where: Base-Base interactions energy: -597.155 where: short stacking energy: -244.846 Base-Backbone interact. energy: 0.123 local terms energy: -267.037928 where: bonds (distance) C4'-P energy: -51.559 bonds (distance) P-C4' energy: -58.724 flat angles C4'-P-C4' energy: -59.074 flat angles P-C4'-P energy: -31.125 tors. eta vs tors. theta energy: -66.557 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -813.062685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.062685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.516546 (E_RNA) where: Base-Base interactions energy: -549.190 where: short stacking energy: -219.704 Base-Backbone interact. energy: -1.219 local terms energy: -265.107537 where: bonds (distance) C4'-P energy: -46.182 bonds (distance) P-C4' energy: -56.996 flat angles C4'-P-C4' energy: -68.474 flat angles P-C4'-P energy: -39.093 tors. eta vs tors. theta energy: -54.363 Dist. restrs. and SS energy: 2.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -724.683589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.683589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.678074 (E_RNA) where: Base-Base interactions energy: -475.918 where: short stacking energy: -193.649 Base-Backbone interact. energy: 0.033 local terms energy: -250.793079 where: bonds (distance) C4'-P energy: -52.555 bonds (distance) P-C4' energy: -60.128 flat angles C4'-P-C4' energy: -56.696 flat angles P-C4'-P energy: -37.949 tors. eta vs tors. theta energy: -43.465 Dist. restrs. and SS energy: 1.994 (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: 3 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -752.678893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.678893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.546685 (E_RNA) where: Base-Base interactions energy: -493.113 where: short stacking energy: -192.895 Base-Backbone interact. energy: -0.240 local terms energy: -261.193543 where: bonds (distance) C4'-P energy: -57.506 bonds (distance) P-C4' energy: -50.007 flat angles C4'-P-C4' energy: -59.474 flat angles P-C4'-P energy: -41.183 tors. eta vs tors. theta energy: -53.023 Dist. restrs. and SS energy: 1.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -1102.937912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.937912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.187664 (E_RNA) where: Base-Base interactions energy: -751.971 where: short stacking energy: -328.063 Base-Backbone interact. energy: -2.132 local terms energy: -350.084381 where: bonds (distance) C4'-P energy: -67.506 bonds (distance) P-C4' energy: -61.988 flat angles C4'-P-C4' energy: -71.510 flat angles P-C4'-P energy: -43.366 tors. eta vs tors. theta energy: -105.715 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -1047.031724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.031724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.623354 (E_RNA) where: Base-Base interactions energy: -713.122 where: short stacking energy: -306.418 Base-Backbone interact. energy: -2.084 local terms energy: -334.417817 where: bonds (distance) C4'-P energy: -55.624 bonds (distance) P-C4' energy: -68.181 flat angles C4'-P-C4' energy: -69.580 flat angles P-C4'-P energy: -43.201 tors. eta vs tors. theta energy: -97.832 Dist. restrs. and SS energy: 2.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -1053.521856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.521856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.785007 (E_RNA) where: Base-Base interactions energy: -734.146 where: short stacking energy: -286.154 Base-Backbone interact. energy: -1.328 local terms energy: -319.311428 where: bonds (distance) C4'-P energy: -51.998 bonds (distance) P-C4' energy: -64.775 flat angles C4'-P-C4' energy: -62.302 flat angles P-C4'-P energy: -46.757 tors. eta vs tors. theta energy: -93.480 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -1035.722604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.722604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.523710 (E_RNA) where: Base-Base interactions energy: -715.143 where: short stacking energy: -293.211 Base-Backbone interact. energy: 0.685 local terms energy: -322.065939 where: bonds (distance) C4'-P energy: -53.301 bonds (distance) P-C4' energy: -60.390 flat angles C4'-P-C4' energy: -67.161 flat angles P-C4'-P energy: -47.029 tors. eta vs tors. theta energy: -94.185 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -982.499297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.499297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.038024 (E_RNA) where: Base-Base interactions energy: -685.387 where: short stacking energy: -290.124 Base-Backbone interact. energy: 0.241 local terms energy: -298.891885 where: bonds (distance) C4'-P energy: -42.741 bonds (distance) P-C4' energy: -63.597 flat angles C4'-P-C4' energy: -69.354 flat angles P-C4'-P energy: -35.157 tors. eta vs tors. theta energy: -88.043 Dist. restrs. and SS energy: 1.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -894.858540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.858540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.500151 (E_RNA) where: Base-Base interactions energy: -608.075 where: short stacking energy: -259.022 Base-Backbone interact. energy: -0.111 local terms energy: -287.314143 where: bonds (distance) C4'-P energy: -44.207 bonds (distance) P-C4' energy: -61.112 flat angles C4'-P-C4' energy: -61.834 flat angles P-C4'-P energy: -41.405 tors. eta vs tors. theta energy: -78.756 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -838.237289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.237289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.611776 (E_RNA) where: Base-Base interactions energy: -565.918 where: short stacking energy: -240.968 Base-Backbone interact. energy: -0.200 local terms energy: -272.494516 where: bonds (distance) C4'-P energy: -43.266 bonds (distance) P-C4' energy: -52.596 flat angles C4'-P-C4' energy: -64.833 flat angles P-C4'-P energy: -44.828 tors. eta vs tors. theta energy: -66.971 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -801.832688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.832688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.919664 (E_RNA) where: Base-Base interactions energy: -554.059 where: short stacking energy: -238.463 Base-Backbone interact. energy: 0.130 local terms energy: -248.991194 where: bonds (distance) C4'-P energy: -51.333 bonds (distance) P-C4' energy: -45.444 flat angles C4'-P-C4' energy: -50.439 flat angles P-C4'-P energy: -35.282 tors. eta vs tors. theta energy: -66.493 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -751.173617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.173617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.101264 (E_RNA) where: Base-Base interactions energy: -510.200 where: short stacking energy: -210.489 Base-Backbone interact. energy: -0.118 local terms energy: -241.783474 where: bonds (distance) C4'-P energy: -51.670 bonds (distance) P-C4' energy: -42.168 flat angles C4'-P-C4' energy: -59.138 flat angles P-C4'-P energy: -33.088 tors. eta vs tors. theta energy: -55.719 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 3 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -732.809969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.809969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.823484 (E_RNA) where: Base-Base interactions energy: -482.502 where: short stacking energy: -190.546 Base-Backbone interact. energy: 0.705 local terms energy: -252.025624 where: bonds (distance) C4'-P energy: -55.771 bonds (distance) P-C4' energy: -49.109 flat angles C4'-P-C4' energy: -53.649 flat angles P-C4'-P energy: -40.027 tors. eta vs tors. theta energy: -53.470 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -1119.796266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.796266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.124640 (E_RNA) where: Base-Base interactions energy: -767.025 where: short stacking energy: -320.237 Base-Backbone interact. energy: -1.990 local terms energy: -353.110270 where: bonds (distance) C4'-P energy: -59.947 bonds (distance) P-C4' energy: -62.857 flat angles C4'-P-C4' energy: -79.306 flat angles P-C4'-P energy: -49.232 tors. eta vs tors. theta energy: -101.768 Dist. restrs. and SS energy: 2.328 (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: 6 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -1075.210394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.210394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.577499 (E_RNA) where: Base-Base interactions energy: -735.744 where: short stacking energy: -306.890 Base-Backbone interact. energy: -3.168 local terms energy: -337.664747 where: bonds (distance) C4'-P energy: -61.325 bonds (distance) P-C4' energy: -66.408 flat angles C4'-P-C4' energy: -71.230 flat angles P-C4'-P energy: -38.196 tors. eta vs tors. theta energy: -100.507 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -1036.101463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.101463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.437070 (E_RNA) where: Base-Base interactions energy: -702.918 where: short stacking energy: -290.587 Base-Backbone interact. energy: -0.960 local terms energy: -334.559254 where: bonds (distance) C4'-P energy: -60.538 bonds (distance) P-C4' energy: -59.374 flat angles C4'-P-C4' energy: -73.573 flat angles P-C4'-P energy: -54.372 tors. eta vs tors. theta energy: -86.701 Dist. restrs. and SS energy: 2.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -1014.103772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.103772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.213638 (E_RNA) where: Base-Base interactions energy: -697.025 where: short stacking energy: -274.729 Base-Backbone interact. energy: -1.840 local terms energy: -316.348584 where: bonds (distance) C4'-P energy: -65.176 bonds (distance) P-C4' energy: -59.699 flat angles C4'-P-C4' energy: -71.241 flat angles P-C4'-P energy: -46.114 tors. eta vs tors. theta energy: -74.119 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -932.223410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.223410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.692300 (E_RNA) where: Base-Base interactions energy: -626.175 where: short stacking energy: -247.974 Base-Backbone interact. energy: 0.139 local terms energy: -307.656762 where: bonds (distance) C4'-P energy: -57.846 bonds (distance) P-C4' energy: -69.792 flat angles C4'-P-C4' energy: -65.098 flat angles P-C4'-P energy: -32.942 tors. eta vs tors. theta energy: -81.979 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -949.608022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.608022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.325085 (E_RNA) where: Base-Base interactions energy: -655.669 where: short stacking energy: -269.695 Base-Backbone interact. energy: -0.780 local terms energy: -294.876609 where: bonds (distance) C4'-P energy: -63.083 bonds (distance) P-C4' energy: -50.792 flat angles C4'-P-C4' energy: -51.742 flat angles P-C4'-P energy: -44.200 tors. eta vs tors. theta energy: -85.059 Dist. restrs. and SS energy: 1.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -853.756244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.756244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.178966 (E_RNA) where: Base-Base interactions energy: -582.645 where: short stacking energy: -236.681 Base-Backbone interact. energy: -1.334 local terms energy: -270.199922 where: bonds (distance) C4'-P energy: -44.071 bonds (distance) P-C4' energy: -60.251 flat angles C4'-P-C4' energy: -63.904 flat angles P-C4'-P energy: -34.653 tors. eta vs tors. theta energy: -67.322 Dist. restrs. and SS energy: 0.423 (S_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: 132 Temperature: 1.250000 Total energy: -798.837441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.837441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.188593 (E_RNA) where: Base-Base interactions energy: -539.117 where: short stacking energy: -212.843 Base-Backbone interact. energy: -0.214 local terms energy: -259.857307 where: bonds (distance) C4'-P energy: -50.742 bonds (distance) P-C4' energy: -47.602 flat angles C4'-P-C4' energy: -59.095 flat angles P-C4'-P energy: -41.058 tors. eta vs tors. theta energy: -61.360 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 3 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -765.938684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.938684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.007368 (E_RNA) where: Base-Base interactions energy: -496.417 where: short stacking energy: -204.379 Base-Backbone interact. energy: -1.095 local terms energy: -270.496308 where: bonds (distance) C4'-P energy: -34.858 bonds (distance) P-C4' energy: -62.609 flat angles C4'-P-C4' energy: -65.051 flat angles P-C4'-P energy: -51.941 tors. eta vs tors. theta energy: -56.037 Dist. restrs. and SS energy: 2.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -717.570910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.570910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.304230 (E_RNA) where: Base-Base interactions energy: -462.143 where: short stacking energy: -181.489 Base-Backbone interact. energy: -1.963 local terms energy: -254.198508 where: bonds (distance) C4'-P energy: -54.913 bonds (distance) P-C4' energy: -54.297 flat angles C4'-P-C4' energy: -59.724 flat angles P-C4'-P energy: -37.034 tors. eta vs tors. theta energy: -48.231 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -1121.834425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.834425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.224139 (E_RNA) where: Base-Base interactions energy: -774.168 where: short stacking energy: -330.511 Base-Backbone interact. energy: -0.602 local terms energy: -347.454672 where: bonds (distance) C4'-P energy: -56.899 bonds (distance) P-C4' energy: -65.943 flat angles C4'-P-C4' energy: -76.815 flat angles P-C4'-P energy: -45.879 tors. eta vs tors. theta energy: -101.919 Dist. restrs. and SS energy: 0.390 (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: 6 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -1092.552642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.552642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.795882 (E_RNA) where: Base-Base interactions energy: -759.054 where: short stacking energy: -298.858 Base-Backbone interact. energy: -1.328 local terms energy: -333.413937 where: bonds (distance) C4'-P energy: -54.988 bonds (distance) P-C4' energy: -62.721 flat angles C4'-P-C4' energy: -74.385 flat angles P-C4'-P energy: -44.132 tors. eta vs tors. theta energy: -97.189 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -1047.418188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.418188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.478805 (E_RNA) where: Base-Base interactions energy: -720.934 where: short stacking energy: -297.105 Base-Backbone interact. energy: -0.380 local terms energy: -327.164811 where: bonds (distance) C4'-P energy: -64.238 bonds (distance) P-C4' energy: -63.766 flat angles C4'-P-C4' energy: -64.161 flat angles P-C4'-P energy: -46.221 tors. eta vs tors. theta energy: -88.779 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -1006.968873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.968873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.944992 (E_RNA) where: Base-Base interactions energy: -691.940 where: short stacking energy: -275.902 Base-Backbone interact. energy: -3.587 local terms energy: -312.417325 where: bonds (distance) C4'-P energy: -47.094 bonds (distance) P-C4' energy: -65.406 flat angles C4'-P-C4' energy: -64.340 flat angles P-C4'-P energy: -51.469 tors. eta vs tors. theta energy: -84.108 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -915.995818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.995818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.992503 (E_RNA) where: Base-Base interactions energy: -614.359 where: short stacking energy: -262.344 Base-Backbone interact. energy: -1.406 local terms energy: -301.227146 where: bonds (distance) C4'-P energy: -45.137 bonds (distance) P-C4' energy: -67.607 flat angles C4'-P-C4' energy: -70.553 flat angles P-C4'-P energy: -39.382 tors. eta vs tors. theta energy: -78.548 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -928.677806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.677806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.029164 (E_RNA) where: Base-Base interactions energy: -644.941 where: short stacking energy: -258.451 Base-Backbone interact. energy: 0.739 local terms energy: -285.826626 where: bonds (distance) C4'-P energy: -51.292 bonds (distance) P-C4' energy: -63.403 flat angles C4'-P-C4' energy: -59.875 flat angles P-C4'-P energy: -42.206 tors. eta vs tors. theta energy: -69.050 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -821.693138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.693138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.122255 (E_RNA) where: Base-Base interactions energy: -554.590 where: short stacking energy: -229.333 Base-Backbone interact. energy: -0.930 local terms energy: -266.602553 where: bonds (distance) C4'-P energy: -54.360 bonds (distance) P-C4' energy: -60.472 flat angles C4'-P-C4' energy: -58.020 flat angles P-C4'-P energy: -38.626 tors. eta vs tors. theta energy: -55.125 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -772.192779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.192779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.260307 (E_RNA) where: Base-Base interactions energy: -512.909 where: short stacking energy: -214.912 Base-Backbone interact. energy: 1.462 local terms energy: -262.813499 where: bonds (distance) C4'-P energy: -48.729 bonds (distance) P-C4' energy: -58.757 flat angles C4'-P-C4' energy: -62.225 flat angles P-C4'-P energy: -44.407 tors. eta vs tors. theta energy: -48.695 Dist. restrs. and SS energy: 2.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -790.367489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.367489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.243643 (E_RNA) where: Base-Base interactions energy: -515.869 where: short stacking energy: -204.008 Base-Backbone interact. energy: -0.843 local terms energy: -274.532254 where: bonds (distance) C4'-P energy: -50.960 bonds (distance) P-C4' energy: -54.992 flat angles C4'-P-C4' energy: -68.869 flat angles P-C4'-P energy: -46.252 tors. eta vs tors. theta energy: -53.460 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -722.710804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.710804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.455712 (E_RNA) where: Base-Base interactions energy: -498.366 where: short stacking energy: -205.292 Base-Backbone interact. energy: -1.050 local terms energy: -224.038998 where: bonds (distance) C4'-P energy: -48.688 bonds (distance) P-C4' energy: -42.616 flat angles C4'-P-C4' energy: -54.698 flat angles P-C4'-P energy: -31.216 tors. eta vs tors. theta energy: -46.820 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -1090.521985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.521985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.550120 (E_RNA) where: Base-Base interactions energy: -750.487 where: short stacking energy: -311.414 Base-Backbone interact. energy: -0.656 local terms energy: -340.407549 where: bonds (distance) C4'-P energy: -59.733 bonds (distance) P-C4' energy: -59.576 flat angles C4'-P-C4' energy: -68.742 flat angles P-C4'-P energy: -52.106 tors. eta vs tors. theta energy: -100.250 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -1066.723709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.723709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.168069 (E_RNA) where: Base-Base interactions energy: -735.709 where: short stacking energy: -304.242 Base-Backbone interact. energy: -0.706 local terms energy: -331.753231 where: bonds (distance) C4'-P energy: -62.431 bonds (distance) P-C4' energy: -64.530 flat angles C4'-P-C4' energy: -67.072 flat angles P-C4'-P energy: -40.283 tors. eta vs tors. theta energy: -97.437 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -1023.923408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.923408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.005344 (E_RNA) where: Base-Base interactions energy: -709.481 where: short stacking energy: -302.005 Base-Backbone interact. energy: -0.102 local terms energy: -315.421959 where: bonds (distance) C4'-P energy: -57.622 bonds (distance) P-C4' energy: -61.713 flat angles C4'-P-C4' energy: -66.430 flat angles P-C4'-P energy: -37.923 tors. eta vs tors. theta energy: -91.734 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -1021.414189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.414189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.916569 (E_RNA) where: Base-Base interactions energy: -718.872 where: short stacking energy: -303.063 Base-Backbone interact. energy: -0.089 local terms energy: -304.955341 where: bonds (distance) C4'-P energy: -50.239 bonds (distance) P-C4' energy: -51.350 flat angles C4'-P-C4' energy: -66.137 flat angles P-C4'-P energy: -45.711 tors. eta vs tors. theta energy: -91.519 Dist. restrs. and SS energy: 2.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -952.856716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.856716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.125182 (E_RNA) where: Base-Base interactions energy: -645.964 where: short stacking energy: -264.217 Base-Backbone interact. energy: -1.487 local terms energy: -306.674220 where: bonds (distance) C4'-P energy: -60.510 bonds (distance) P-C4' energy: -60.853 flat angles C4'-P-C4' energy: -62.660 flat angles P-C4'-P energy: -42.842 tors. eta vs tors. theta energy: -79.809 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -918.219280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.219280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.273622 (E_RNA) where: Base-Base interactions energy: -623.891 where: short stacking energy: -251.684 Base-Backbone interact. energy: -0.602 local terms energy: -294.781005 where: bonds (distance) C4'-P energy: -54.944 bonds (distance) P-C4' energy: -55.675 flat angles C4'-P-C4' energy: -63.339 flat angles P-C4'-P energy: -41.312 tors. eta vs tors. theta energy: -79.511 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -823.920979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.920979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.569248 (E_RNA) where: Base-Base interactions energy: -577.829 where: short stacking energy: -231.396 Base-Backbone interact. energy: 1.944 local terms energy: -248.684701 where: bonds (distance) C4'-P energy: -58.487 bonds (distance) P-C4' energy: -49.783 flat angles C4'-P-C4' energy: -55.206 flat angles P-C4'-P energy: -30.204 tors. eta vs tors. theta energy: -55.005 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -810.191894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.191894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.697004 (E_RNA) where: Base-Base interactions energy: -550.424 where: short stacking energy: -218.824 Base-Backbone interact. energy: -0.633 local terms energy: -259.640167 where: bonds (distance) C4'-P energy: -41.030 bonds (distance) P-C4' energy: -63.378 flat angles C4'-P-C4' energy: -54.253 flat angles P-C4'-P energy: -37.103 tors. eta vs tors. theta energy: -63.876 Dist. restrs. and SS energy: 0.505 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -784.141554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.141554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.792831 (E_RNA) where: Base-Base interactions energy: -536.053 where: short stacking energy: -213.014 Base-Backbone interact. energy: 2.340 local terms energy: -251.079666 where: bonds (distance) C4'-P energy: -47.402 bonds (distance) P-C4' energy: -55.044 flat angles C4'-P-C4' energy: -54.445 flat angles P-C4'-P energy: -36.338 tors. eta vs tors. theta energy: -57.850 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -731.691695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.691695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.235529 (E_RNA) where: Base-Base interactions energy: -502.402 where: short stacking energy: -212.477 Base-Backbone interact. energy: 1.452 local terms energy: -232.285096 where: bonds (distance) C4'-P energy: -56.999 bonds (distance) P-C4' energy: -43.889 flat angles C4'-P-C4' energy: -58.219 flat angles P-C4'-P energy: -31.753 tors. eta vs tors. theta energy: -41.425 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -1088.238457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.238457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.666003 (E_RNA) where: Base-Base interactions energy: -745.495 where: short stacking energy: -305.543 Base-Backbone interact. energy: -0.113 local terms energy: -344.057441 where: bonds (distance) C4'-P energy: -61.417 bonds (distance) P-C4' energy: -65.867 flat angles C4'-P-C4' energy: -72.826 flat angles P-C4'-P energy: -49.416 tors. eta vs tors. theta energy: -94.532 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -1092.517920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.517920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.661264 (E_RNA) where: Base-Base interactions energy: -743.425 where: short stacking energy: -308.750 Base-Backbone interact. energy: -1.312 local terms energy: -348.924599 where: bonds (distance) C4'-P energy: -62.516 bonds (distance) P-C4' energy: -65.149 flat angles C4'-P-C4' energy: -75.949 flat angles P-C4'-P energy: -49.804 tors. eta vs tors. theta energy: -95.507 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -1012.169469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.169469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.707413 (E_RNA) where: Base-Base interactions energy: -688.193 where: short stacking energy: -286.551 Base-Backbone interact. energy: -0.899 local terms energy: -324.615246 where: bonds (distance) C4'-P energy: -60.808 bonds (distance) P-C4' energy: -64.413 flat angles C4'-P-C4' energy: -69.979 flat angles P-C4'-P energy: -44.285 tors. eta vs tors. theta energy: -85.130 Dist. restrs. and SS energy: 1.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -1022.382802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.382802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.511170 (E_RNA) where: Base-Base interactions energy: -705.120 where: short stacking energy: -296.630 Base-Backbone interact. energy: 1.398 local terms energy: -319.789216 where: bonds (distance) C4'-P energy: -48.998 bonds (distance) P-C4' energy: -59.795 flat angles C4'-P-C4' energy: -70.406 flat angles P-C4'-P energy: -49.472 tors. eta vs tors. theta energy: -91.118 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -936.410189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.410189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.713419 (E_RNA) where: Base-Base interactions energy: -633.828 where: short stacking energy: -266.112 Base-Backbone interact. energy: -1.545 local terms energy: -301.339729 where: bonds (distance) C4'-P energy: -53.104 bonds (distance) P-C4' energy: -58.504 flat angles C4'-P-C4' energy: -68.064 flat angles P-C4'-P energy: -46.178 tors. eta vs tors. theta energy: -75.490 Dist. restrs. and SS energy: 0.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -928.033733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.033733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.389251 (E_RNA) where: Base-Base interactions energy: -636.261 where: short stacking energy: -260.439 Base-Backbone interact. energy: 2.886 local terms energy: -296.014394 where: bonds (distance) C4'-P energy: -66.949 bonds (distance) P-C4' energy: -47.167 flat angles C4'-P-C4' energy: -55.795 flat angles P-C4'-P energy: -43.416 tors. eta vs tors. theta energy: -82.688 Dist. restrs. and SS energy: 1.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -830.500464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.500464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.027406 (E_RNA) where: Base-Base interactions energy: -544.278 where: short stacking energy: -230.027 Base-Backbone interact. energy: -1.624 local terms energy: -285.125215 where: bonds (distance) C4'-P energy: -61.021 bonds (distance) P-C4' energy: -53.932 flat angles C4'-P-C4' energy: -66.644 flat angles P-C4'-P energy: -35.572 tors. eta vs tors. theta energy: -67.956 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -832.123232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.123232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.157927 (E_RNA) where: Base-Base interactions energy: -554.374 where: short stacking energy: -226.911 Base-Backbone interact. energy: 0.277 local terms energy: -279.060821 where: bonds (distance) C4'-P energy: -47.528 bonds (distance) P-C4' energy: -62.916 flat angles C4'-P-C4' energy: -69.608 flat angles P-C4'-P energy: -32.583 tors. eta vs tors. theta energy: -66.426 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -786.111124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.111124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.143823 (E_RNA) where: Base-Base interactions energy: -534.413 where: short stacking energy: -216.444 Base-Backbone interact. energy: -1.486 local terms energy: -251.244477 where: bonds (distance) C4'-P energy: -55.427 bonds (distance) P-C4' energy: -49.123 flat angles C4'-P-C4' energy: -60.475 flat angles P-C4'-P energy: -32.102 tors. eta vs tors. theta energy: -54.116 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -738.354271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.354271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.246368 (E_RNA) where: Base-Base interactions energy: -493.450 where: short stacking energy: -192.299 Base-Backbone interact. energy: -1.238 local terms energy: -244.557649 where: bonds (distance) C4'-P energy: -48.334 bonds (distance) P-C4' energy: -61.413 flat angles C4'-P-C4' energy: -57.177 flat angles P-C4'-P energy: -28.680 tors. eta vs tors. theta energy: -48.954 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -1089.748868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.748868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.914232 (E_RNA) where: Base-Base interactions energy: -744.547 where: short stacking energy: -304.978 Base-Backbone interact. energy: -2.904 local terms energy: -342.462911 where: bonds (distance) C4'-P energy: -53.072 bonds (distance) P-C4' energy: -63.442 flat angles C4'-P-C4' energy: -75.405 flat angles P-C4'-P energy: -50.261 tors. eta vs tors. theta energy: -100.283 Dist. restrs. and SS energy: 0.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -1078.394216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.394216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.262916 (E_RNA) where: Base-Base interactions energy: -740.697 where: short stacking energy: -309.887 Base-Backbone interact. energy: -1.278 local terms energy: -337.287946 where: bonds (distance) C4'-P energy: -58.085 bonds (distance) P-C4' energy: -69.598 flat angles C4'-P-C4' energy: -64.128 flat angles P-C4'-P energy: -46.893 tors. eta vs tors. theta energy: -98.584 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -1007.279501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.279501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.166421 (E_RNA) where: Base-Base interactions energy: -686.030 where: short stacking energy: -270.473 Base-Backbone interact. energy: -1.574 local terms energy: -320.562527 where: bonds (distance) C4'-P energy: -64.146 bonds (distance) P-C4' energy: -56.141 flat angles C4'-P-C4' energy: -63.774 flat angles P-C4'-P energy: -53.716 tors. eta vs tors. theta energy: -82.785 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -995.303970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.303970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.084694 (E_RNA) where: Base-Base interactions energy: -681.186 where: short stacking energy: -287.065 Base-Backbone interact. energy: -1.494 local terms energy: -314.404194 where: bonds (distance) C4'-P energy: -63.423 bonds (distance) P-C4' energy: -53.047 flat angles C4'-P-C4' energy: -64.658 flat angles P-C4'-P energy: -45.346 tors. eta vs tors. theta energy: -87.930 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -1010.119658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.119658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.255360 (E_RNA) where: Base-Base interactions energy: -693.679 where: short stacking energy: -286.253 Base-Backbone interact. energy: -2.448 local terms energy: -315.128842 where: bonds (distance) C4'-P energy: -58.761 bonds (distance) P-C4' energy: -60.062 flat angles C4'-P-C4' energy: -68.356 flat angles P-C4'-P energy: -42.044 tors. eta vs tors. theta energy: -85.905 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -905.764286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.764286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.558742 (E_RNA) where: Base-Base interactions energy: -610.416 where: short stacking energy: -267.053 Base-Backbone interact. energy: -1.064 local terms energy: -296.078828 where: bonds (distance) C4'-P energy: -55.760 bonds (distance) P-C4' energy: -59.171 flat angles C4'-P-C4' energy: -65.840 flat angles P-C4'-P energy: -35.222 tors. eta vs tors. theta energy: -80.086 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -847.418134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.418134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.628166 (E_RNA) where: Base-Base interactions energy: -570.747 where: short stacking energy: -240.588 Base-Backbone interact. energy: -0.825 local terms energy: -277.056282 where: bonds (distance) C4'-P energy: -57.792 bonds (distance) P-C4' energy: -61.126 flat angles C4'-P-C4' energy: -54.163 flat angles P-C4'-P energy: -38.929 tors. eta vs tors. theta energy: -65.047 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -824.729128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.729128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.886751 (E_RNA) where: Base-Base interactions energy: -570.619 where: short stacking energy: -231.816 Base-Backbone interact. energy: -2.265 local terms energy: -253.002507 where: bonds (distance) C4'-P energy: -47.795 bonds (distance) P-C4' energy: -49.245 flat angles C4'-P-C4' energy: -57.769 flat angles P-C4'-P energy: -31.128 tors. eta vs tors. theta energy: -67.065 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -810.925350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.925350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.559108 (E_RNA) where: Base-Base interactions energy: -569.982 where: short stacking energy: -242.029 Base-Backbone interact. energy: 4.573 local terms energy: -246.149424 where: bonds (distance) C4'-P energy: -50.074 bonds (distance) P-C4' energy: -46.182 flat angles C4'-P-C4' energy: -46.942 flat angles P-C4'-P energy: -33.369 tors. eta vs tors. theta energy: -69.584 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -753.118698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.118698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.720590 (E_RNA) where: Base-Base interactions energy: -543.958 where: short stacking energy: -225.320 Base-Backbone interact. energy: 1.328 local terms energy: -211.090812 where: bonds (distance) C4'-P energy: -42.026 bonds (distance) P-C4' energy: -30.032 flat angles C4'-P-C4' energy: -53.668 flat angles P-C4'-P energy: -32.459 tors. eta vs tors. theta energy: -52.905 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -1087.963294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.963294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.000039 (E_RNA) where: Base-Base interactions energy: -751.105 where: short stacking energy: -302.004 Base-Backbone interact. energy: -0.670 local terms energy: -337.224905 where: bonds (distance) C4'-P energy: -63.364 bonds (distance) P-C4' energy: -63.770 flat angles C4'-P-C4' energy: -73.299 flat angles P-C4'-P energy: -46.090 tors. eta vs tors. theta energy: -90.702 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -1110.529823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.529823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.095446 (E_RNA) where: Base-Base interactions energy: -747.853 where: short stacking energy: -316.159 Base-Backbone interact. energy: -0.391 local terms energy: -363.851482 where: bonds (distance) C4'-P energy: -61.396 bonds (distance) P-C4' energy: -74.402 flat angles C4'-P-C4' energy: -75.832 flat angles P-C4'-P energy: -49.692 tors. eta vs tors. theta energy: -102.529 Dist. restrs. and SS energy: 1.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -1012.752317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.752317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.180933 (E_RNA) where: Base-Base interactions energy: -684.696 where: short stacking energy: -279.777 Base-Backbone interact. energy: 0.040 local terms energy: -329.524703 where: bonds (distance) C4'-P energy: -63.178 bonds (distance) P-C4' energy: -70.770 flat angles C4'-P-C4' energy: -66.743 flat angles P-C4'-P energy: -46.424 tors. eta vs tors. theta energy: -82.410 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -1013.230119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.230119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.650175 (E_RNA) where: Base-Base interactions energy: -702.281 where: short stacking energy: -291.831 Base-Backbone interact. energy: 0.817 local terms energy: -313.186165 where: bonds (distance) C4'-P energy: -64.406 bonds (distance) P-C4' energy: -56.213 flat angles C4'-P-C4' energy: -58.547 flat angles P-C4'-P energy: -42.815 tors. eta vs tors. theta energy: -91.206 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -1000.003480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.003480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.206601 (E_RNA) where: Base-Base interactions energy: -673.876 where: short stacking energy: -300.832 Base-Backbone interact. energy: 0.049 local terms energy: -327.380092 where: bonds (distance) C4'-P energy: -62.548 bonds (distance) P-C4' energy: -54.305 flat angles C4'-P-C4' energy: -65.862 flat angles P-C4'-P energy: -51.058 tors. eta vs tors. theta energy: -93.606 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -929.603564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.603564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.651943 (E_RNA) where: Base-Base interactions energy: -623.823 where: short stacking energy: -270.690 Base-Backbone interact. energy: -0.353 local terms energy: -306.475485 where: bonds (distance) C4'-P energy: -53.645 bonds (distance) P-C4' energy: -64.127 flat angles C4'-P-C4' energy: -63.071 flat angles P-C4'-P energy: -38.069 tors. eta vs tors. theta energy: -87.563 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -829.113014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.113014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.486679 (E_RNA) where: Base-Base interactions energy: -558.699 where: short stacking energy: -228.085 Base-Backbone interact. energy: 1.329 local terms energy: -273.117236 where: bonds (distance) C4'-P energy: -66.747 bonds (distance) P-C4' energy: -54.573 flat angles C4'-P-C4' energy: -61.804 flat angles P-C4'-P energy: -25.629 tors. eta vs tors. theta energy: -64.365 Dist. restrs. and SS energy: 1.374 (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: 1 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -792.861772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.861772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.340463 (E_RNA) where: Base-Base interactions energy: -535.820 where: short stacking energy: -222.996 Base-Backbone interact. energy: -0.417 local terms energy: -257.103919 where: bonds (distance) C4'-P energy: -35.060 bonds (distance) P-C4' energy: -57.512 flat angles C4'-P-C4' energy: -66.115 flat angles P-C4'-P energy: -45.306 tors. eta vs tors. theta energy: -53.110 Dist. restrs. and SS energy: 0.479 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -774.321147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.321147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.344370 (E_RNA) where: Base-Base interactions energy: -521.681 where: short stacking energy: -217.951 Base-Backbone interact. energy: 0.005 local terms energy: -253.668187 where: bonds (distance) C4'-P energy: -41.113 bonds (distance) P-C4' energy: -62.941 flat angles C4'-P-C4' energy: -54.737 flat angles P-C4'-P energy: -34.328 tors. eta vs tors. theta energy: -60.548 Dist. restrs. and SS energy: 1.023 (S_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: 137 Temperature: 1.350000 Total energy: -768.923435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.923435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.987065 (E_RNA) where: Base-Base interactions energy: -521.110 where: short stacking energy: -211.224 Base-Backbone interact. energy: 2.311 local terms energy: -251.188244 where: bonds (distance) C4'-P energy: -48.109 bonds (distance) P-C4' energy: -57.301 flat angles C4'-P-C4' energy: -55.885 flat angles P-C4'-P energy: -26.186 tors. eta vs tors. theta energy: -63.708 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -1089.848778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.848778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.808493 (E_RNA) where: Base-Base interactions energy: -742.988 where: short stacking energy: -316.613 Base-Backbone interact. energy: 0.069 local terms energy: -348.888862 where: bonds (distance) C4'-P energy: -64.601 bonds (distance) P-C4' energy: -69.305 flat angles C4'-P-C4' energy: -69.775 flat angles P-C4'-P energy: -42.188 tors. eta vs tors. theta energy: -103.021 Dist. restrs. and SS energy: 1.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -1076.640974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.640974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.215701 (E_RNA) where: Base-Base interactions energy: -739.295 where: short stacking energy: -302.471 Base-Backbone interact. energy: -1.787 local terms energy: -337.134535 where: bonds (distance) C4'-P energy: -63.715 bonds (distance) P-C4' energy: -62.200 flat angles C4'-P-C4' energy: -74.776 flat angles P-C4'-P energy: -50.094 tors. eta vs tors. theta energy: -86.349 Dist. restrs. and SS energy: 1.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -996.686996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.686996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.041574 (E_RNA) where: Base-Base interactions energy: -682.688 where: short stacking energy: -289.007 Base-Backbone interact. energy: 0.557 local terms energy: -315.910323 where: bonds (distance) C4'-P energy: -47.490 bonds (distance) P-C4' energy: -62.890 flat angles C4'-P-C4' energy: -71.612 flat angles P-C4'-P energy: -46.233 tors. eta vs tors. theta energy: -87.685 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -1002.694403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.694403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.052131 (E_RNA) where: Base-Base interactions energy: -690.679 where: short stacking energy: -293.525 Base-Backbone interact. energy: -0.547 local terms energy: -312.825342 where: bonds (distance) C4'-P energy: -54.801 bonds (distance) P-C4' energy: -67.054 flat angles C4'-P-C4' energy: -58.068 flat angles P-C4'-P energy: -41.963 tors. eta vs tors. theta energy: -90.939 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -987.552969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.552969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.444630 (E_RNA) where: Base-Base interactions energy: -667.824 where: short stacking energy: -277.679 Base-Backbone interact. energy: -1.192 local terms energy: -319.429429 where: bonds (distance) C4'-P energy: -51.859 bonds (distance) P-C4' energy: -69.943 flat angles C4'-P-C4' energy: -64.092 flat angles P-C4'-P energy: -50.112 tors. eta vs tors. theta energy: -83.423 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -916.728179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.728179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.647976 (E_RNA) where: Base-Base interactions energy: -615.500 where: short stacking energy: -255.366 Base-Backbone interact. energy: 0.127 local terms energy: -302.275463 where: bonds (distance) C4'-P energy: -68.254 bonds (distance) P-C4' energy: -52.125 flat angles C4'-P-C4' energy: -68.132 flat angles P-C4'-P energy: -41.580 tors. eta vs tors. theta energy: -72.185 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -872.625867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.625867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.132638 (E_RNA) where: Base-Base interactions energy: -594.874 where: short stacking energy: -246.136 Base-Backbone interact. energy: -0.488 local terms energy: -278.770674 where: bonds (distance) C4'-P energy: -51.040 bonds (distance) P-C4' energy: -62.619 flat angles C4'-P-C4' energy: -59.922 flat angles P-C4'-P energy: -36.212 tors. eta vs tors. theta energy: -68.977 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -825.096239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.096239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.586749 (E_RNA) where: Base-Base interactions energy: -565.026 where: short stacking energy: -247.447 Base-Backbone interact. energy: -1.133 local terms energy: -260.428037 where: bonds (distance) C4'-P energy: -50.253 bonds (distance) P-C4' energy: -50.012 flat angles C4'-P-C4' energy: -60.579 flat angles P-C4'-P energy: -32.364 tors. eta vs tors. theta energy: -67.219 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -756.219867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.219867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.960631 (E_RNA) where: Base-Base interactions energy: -511.888 where: short stacking energy: -201.819 Base-Backbone interact. energy: -1.426 local terms energy: -243.646491 where: bonds (distance) C4'-P energy: -44.696 bonds (distance) P-C4' energy: -64.682 flat angles C4'-P-C4' energy: -60.317 flat angles P-C4'-P energy: -31.100 tors. eta vs tors. theta energy: -42.852 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -780.341658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.341658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.828429 (E_RNA) where: Base-Base interactions energy: -541.691 where: short stacking energy: -214.627 Base-Backbone interact. energy: 1.569 local terms energy: -240.706815 where: bonds (distance) C4'-P energy: -45.988 bonds (distance) P-C4' energy: -52.842 flat angles C4'-P-C4' energy: -34.883 flat angles P-C4'-P energy: -42.060 tors. eta vs tors. theta energy: -64.933 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -1105.358442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.358442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.428216 (E_RNA) where: Base-Base interactions energy: -749.586 where: short stacking energy: -321.862 Base-Backbone interact. energy: -2.484 local terms energy: -354.358757 where: bonds (distance) C4'-P energy: -66.623 bonds (distance) P-C4' energy: -68.749 flat angles C4'-P-C4' energy: -68.604 flat angles P-C4'-P energy: -50.465 tors. eta vs tors. theta energy: -99.917 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -1060.107399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.107399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.637602 (E_RNA) where: Base-Base interactions energy: -723.829 where: short stacking energy: -307.640 Base-Backbone interact. energy: -1.558 local terms energy: -335.250636 where: bonds (distance) C4'-P energy: -62.694 bonds (distance) P-C4' energy: -60.876 flat angles C4'-P-C4' energy: -69.106 flat angles P-C4'-P energy: -53.697 tors. eta vs tors. theta energy: -88.877 Dist. restrs. and SS energy: 0.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -1021.532287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.532287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.607445 (E_RNA) where: Base-Base interactions energy: -711.950 where: short stacking energy: -294.162 Base-Backbone interact. energy: -0.689 local terms energy: -309.968191 where: bonds (distance) C4'-P energy: -64.867 bonds (distance) P-C4' energy: -58.341 flat angles C4'-P-C4' energy: -64.372 flat angles P-C4'-P energy: -34.829 tors. eta vs tors. theta energy: -87.559 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -1006.297117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.297117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.596671 (E_RNA) where: Base-Base interactions energy: -681.666 where: short stacking energy: -288.314 Base-Backbone interact. energy: -0.491 local terms energy: -325.439659 where: bonds (distance) C4'-P energy: -57.082 bonds (distance) P-C4' energy: -58.291 flat angles C4'-P-C4' energy: -68.036 flat angles P-C4'-P energy: -54.518 tors. eta vs tors. theta energy: -87.513 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -971.742490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.742490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.413092 (E_RNA) where: Base-Base interactions energy: -655.291 where: short stacking energy: -285.590 Base-Backbone interact. energy: -1.516 local terms energy: -315.606358 where: bonds (distance) C4'-P energy: -52.232 bonds (distance) P-C4' energy: -63.002 flat angles C4'-P-C4' energy: -68.584 flat angles P-C4'-P energy: -43.940 tors. eta vs tors. theta energy: -87.849 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -893.801824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.801824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.702442 (E_RNA) where: Base-Base interactions energy: -608.915 where: short stacking energy: -261.693 Base-Backbone interact. energy: -0.903 local terms energy: -284.884562 where: bonds (distance) C4'-P energy: -43.921 bonds (distance) P-C4' energy: -51.590 flat angles C4'-P-C4' energy: -68.423 flat angles P-C4'-P energy: -45.928 tors. eta vs tors. theta energy: -75.021 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -860.914001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.914001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.008188 (E_RNA) where: Base-Base interactions energy: -574.574 where: short stacking energy: -242.971 Base-Backbone interact. energy: 0.431 local terms energy: -287.865144 where: bonds (distance) C4'-P energy: -61.168 bonds (distance) P-C4' energy: -54.256 flat angles C4'-P-C4' energy: -65.395 flat angles P-C4'-P energy: -34.535 tors. eta vs tors. theta energy: -72.511 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -830.990904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.990904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.436201 (E_RNA) where: Base-Base interactions energy: -563.177 where: short stacking energy: -221.580 Base-Backbone interact. energy: -1.921 local terms energy: -266.338683 where: bonds (distance) C4'-P energy: -52.048 bonds (distance) P-C4' energy: -50.250 flat angles C4'-P-C4' energy: -58.150 flat angles P-C4'-P energy: -38.410 tors. eta vs tors. theta energy: -67.481 Dist. restrs. and SS energy: 0.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -805.173967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.173967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.271738 (E_RNA) where: Base-Base interactions energy: -539.913 where: short stacking energy: -224.795 Base-Backbone interact. energy: 4.407 local terms energy: -271.765591 where: bonds (distance) C4'-P energy: -60.310 bonds (distance) P-C4' energy: -61.076 flat angles C4'-P-C4' energy: -47.091 flat angles P-C4'-P energy: -40.078 tors. eta vs tors. theta energy: -63.211 Dist. restrs. and SS energy: 2.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -750.385328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.385328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.158516 (E_RNA) where: Base-Base interactions energy: -509.911 where: short stacking energy: -207.033 Base-Backbone interact. energy: 6.641 local terms energy: -247.888850 where: bonds (distance) C4'-P energy: -54.199 bonds (distance) P-C4' energy: -51.834 flat angles C4'-P-C4' energy: -58.464 flat angles P-C4'-P energy: -33.752 tors. eta vs tors. theta energy: -49.640 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -1108.298954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.298954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.571129 (E_RNA) where: Base-Base interactions energy: -759.518 where: short stacking energy: -327.696 Base-Backbone interact. energy: -2.724 local terms energy: -347.329404 where: bonds (distance) C4'-P energy: -61.827 bonds (distance) P-C4' energy: -57.304 flat angles C4'-P-C4' energy: -75.337 flat angles P-C4'-P energy: -45.608 tors. eta vs tors. theta energy: -107.254 Dist. restrs. and SS energy: 1.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -1072.441862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.441862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.736808 (E_RNA) where: Base-Base interactions energy: -732.810 where: short stacking energy: -302.448 Base-Backbone interact. energy: -2.002 local terms energy: -338.925767 where: bonds (distance) C4'-P energy: -60.987 bonds (distance) P-C4' energy: -68.068 flat angles C4'-P-C4' energy: -60.744 flat angles P-C4'-P energy: -54.250 tors. eta vs tors. theta energy: -94.877 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -1046.716621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.716621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.274276 (E_RNA) where: Base-Base interactions energy: -716.524 where: short stacking energy: -302.287 Base-Backbone interact. energy: -1.096 local terms energy: -329.654554 where: bonds (distance) C4'-P energy: -55.244 bonds (distance) P-C4' energy: -63.136 flat angles C4'-P-C4' energy: -69.757 flat angles P-C4'-P energy: -51.130 tors. eta vs tors. theta energy: -90.387 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -1024.416824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.416824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.600715 (E_RNA) where: Base-Base interactions energy: -697.926 where: short stacking energy: -294.653 Base-Backbone interact. energy: -1.249 local terms energy: -326.426133 where: bonds (distance) C4'-P energy: -61.496 bonds (distance) P-C4' energy: -69.306 flat angles C4'-P-C4' energy: -64.376 flat angles P-C4'-P energy: -41.732 tors. eta vs tors. theta energy: -89.517 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -964.968316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.968316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.708058 (E_RNA) where: Base-Base interactions energy: -683.041 where: short stacking energy: -275.350 Base-Backbone interact. energy: -1.178 local terms energy: -281.488319 where: bonds (distance) C4'-P energy: -42.995 bonds (distance) P-C4' energy: -62.003 flat angles C4'-P-C4' energy: -53.784 flat angles P-C4'-P energy: -37.425 tors. eta vs tors. theta energy: -85.282 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -904.216031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.216031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.888049 (E_RNA) where: Base-Base interactions energy: -612.510 where: short stacking energy: -255.100 Base-Backbone interact. energy: 1.470 local terms energy: -293.848187 where: bonds (distance) C4'-P energy: -52.440 bonds (distance) P-C4' energy: -61.958 flat angles C4'-P-C4' energy: -66.899 flat angles P-C4'-P energy: -44.191 tors. eta vs tors. theta energy: -68.361 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -886.743959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.743959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.496752 (E_RNA) where: Base-Base interactions energy: -613.311 where: short stacking energy: -253.229 Base-Backbone interact. energy: 0.941 local terms energy: -281.126546 where: bonds (distance) C4'-P energy: -57.864 bonds (distance) P-C4' energy: -58.412 flat angles C4'-P-C4' energy: -55.104 flat angles P-C4'-P energy: -39.179 tors. eta vs tors. theta energy: -70.567 Dist. restrs. and SS energy: 6.753 (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: 1 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -834.232990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.232990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.429312 (E_RNA) where: Base-Base interactions energy: -569.985 where: short stacking energy: -227.610 Base-Backbone interact. energy: -1.482 local terms energy: -263.962287 where: bonds (distance) C4'-P energy: -51.439 bonds (distance) P-C4' energy: -43.653 flat angles C4'-P-C4' energy: -57.377 flat angles P-C4'-P energy: -43.879 tors. eta vs tors. theta energy: -67.614 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -756.159598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.159598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.267549 (E_RNA) where: Base-Base interactions energy: -521.031 where: short stacking energy: -201.561 Base-Backbone interact. energy: -1.526 local terms energy: -235.710443 where: bonds (distance) C4'-P energy: -46.328 bonds (distance) P-C4' energy: -56.015 flat angles C4'-P-C4' energy: -47.827 flat angles P-C4'-P energy: -31.136 tors. eta vs tors. theta energy: -54.404 Dist. restrs. and SS energy: 2.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -724.815461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.815461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.827262 (E_RNA) where: Base-Base interactions energy: -499.096 where: short stacking energy: -203.734 Base-Backbone interact. energy: 1.666 local terms energy: -228.396490 where: bonds (distance) C4'-P energy: -34.583 bonds (distance) P-C4' energy: -52.194 flat angles C4'-P-C4' energy: -51.011 flat angles P-C4'-P energy: -43.177 tors. eta vs tors. theta energy: -47.431 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -1106.831736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.831736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.896168 (E_RNA) where: Base-Base interactions energy: -758.691 where: short stacking energy: -328.439 Base-Backbone interact. energy: -1.550 local terms energy: -347.654654 where: bonds (distance) C4'-P energy: -69.134 bonds (distance) P-C4' energy: -58.027 flat angles C4'-P-C4' energy: -67.698 flat angles P-C4'-P energy: -49.255 tors. eta vs tors. theta energy: -103.541 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -1049.154421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.154421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.904242 (E_RNA) where: Base-Base interactions energy: -725.082 where: short stacking energy: -289.786 Base-Backbone interact. energy: -3.353 local terms energy: -321.469788 where: bonds (distance) C4'-P energy: -59.063 bonds (distance) P-C4' energy: -64.293 flat angles C4'-P-C4' energy: -73.767 flat angles P-C4'-P energy: -39.594 tors. eta vs tors. theta energy: -84.752 Dist. restrs. and SS energy: 0.750 (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: 6 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -1031.538441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.538441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.393331 (E_RNA) where: Base-Base interactions energy: -710.347 where: short stacking energy: -288.105 Base-Backbone interact. energy: -1.642 local terms energy: -320.403910 where: bonds (distance) C4'-P energy: -56.133 bonds (distance) P-C4' energy: -60.977 flat angles C4'-P-C4' energy: -66.520 flat angles P-C4'-P energy: -48.123 tors. eta vs tors. theta energy: -88.650 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -993.019803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.019803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.679711 (E_RNA) where: Base-Base interactions energy: -686.695 where: short stacking energy: -273.759 Base-Backbone interact. energy: -2.296 local terms energy: -306.688596 where: bonds (distance) C4'-P energy: -59.047 bonds (distance) P-C4' energy: -62.372 flat angles C4'-P-C4' energy: -65.085 flat angles P-C4'-P energy: -42.971 tors. eta vs tors. theta energy: -77.213 Dist. restrs. and SS energy: 2.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -979.200238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.200238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.296949 (E_RNA) where: Base-Base interactions energy: -675.020 where: short stacking energy: -280.104 Base-Backbone interact. energy: -0.424 local terms energy: -304.852839 where: bonds (distance) C4'-P energy: -50.265 bonds (distance) P-C4' energy: -63.995 flat angles C4'-P-C4' energy: -61.130 flat angles P-C4'-P energy: -38.505 tors. eta vs tors. theta energy: -90.958 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -882.335668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.335668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.581438 (E_RNA) where: Base-Base interactions energy: -599.177 where: short stacking energy: -237.645 Base-Backbone interact. energy: -0.843 local terms energy: -283.560652 where: bonds (distance) C4'-P energy: -48.944 bonds (distance) P-C4' energy: -65.944 flat angles C4'-P-C4' energy: -63.225 flat angles P-C4'-P energy: -40.723 tors. eta vs tors. theta energy: -64.725 Dist. restrs. and SS energy: 1.246 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -844.716559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.716559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.771174 (E_RNA) where: Base-Base interactions energy: -566.941 where: short stacking energy: -231.315 Base-Backbone interact. energy: -1.351 local terms energy: -278.480064 where: bonds (distance) C4'-P energy: -62.848 bonds (distance) P-C4' energy: -53.106 flat angles C4'-P-C4' energy: -61.850 flat angles P-C4'-P energy: -38.057 tors. eta vs tors. theta energy: -62.619 Dist. restrs. and SS energy: 2.055 (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: 1 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -834.412043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.412043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.456476 (E_RNA) where: Base-Base interactions energy: -576.977 where: short stacking energy: -240.437 Base-Backbone interact. energy: 1.430 local terms energy: -259.908974 where: bonds (distance) C4'-P energy: -55.726 bonds (distance) P-C4' energy: -59.993 flat angles C4'-P-C4' energy: -62.340 flat angles P-C4'-P energy: -24.552 tors. eta vs tors. theta energy: -57.297 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -788.954397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.954397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.691557 (E_RNA) where: Base-Base interactions energy: -537.743 where: short stacking energy: -223.062 Base-Backbone interact. energy: -0.668 local terms energy: -251.279900 where: bonds (distance) C4'-P energy: -59.772 bonds (distance) P-C4' energy: -37.132 flat angles C4'-P-C4' energy: -59.323 flat angles P-C4'-P energy: -38.031 tors. eta vs tors. theta energy: -57.023 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -731.680515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.680515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.726032 (E_RNA) where: Base-Base interactions energy: -495.396 where: short stacking energy: -204.743 Base-Backbone interact. energy: 0.075 local terms energy: -237.405609 where: bonds (distance) C4'-P energy: -24.310 bonds (distance) P-C4' energy: -52.339 flat angles C4'-P-C4' energy: -53.553 flat angles P-C4'-P energy: -41.130 tors. eta vs tors. theta energy: -66.074 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -1109.751143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.751143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.307945 (E_RNA) where: Base-Base interactions energy: -767.601 where: short stacking energy: -313.558 Base-Backbone interact. energy: -1.083 local terms energy: -342.623894 where: bonds (distance) C4'-P energy: -66.957 bonds (distance) P-C4' energy: -59.866 flat angles C4'-P-C4' energy: -75.639 flat angles P-C4'-P energy: -43.108 tors. eta vs tors. theta energy: -97.054 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -1065.735467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.735467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.599687 (E_RNA) where: Base-Base interactions energy: -742.262 where: short stacking energy: -292.270 Base-Backbone interact. energy: -1.681 local terms energy: -322.656982 where: bonds (distance) C4'-P energy: -52.882 bonds (distance) P-C4' energy: -62.861 flat angles C4'-P-C4' energy: -73.864 flat angles P-C4'-P energy: -47.050 tors. eta vs tors. theta energy: -86.000 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -1034.549970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.549970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.483273 (E_RNA) where: Base-Base interactions energy: -710.120 where: short stacking energy: -291.328 Base-Backbone interact. energy: 0.490 local terms energy: -325.852430 where: bonds (distance) C4'-P energy: -56.769 bonds (distance) P-C4' energy: -63.826 flat angles C4'-P-C4' energy: -63.142 flat angles P-C4'-P energy: -51.569 tors. eta vs tors. theta energy: -90.547 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -999.594606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.594606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.488863 (E_RNA) where: Base-Base interactions energy: -688.933 where: short stacking energy: -274.897 Base-Backbone interact. energy: -1.362 local terms energy: -310.194573 where: bonds (distance) C4'-P energy: -57.508 bonds (distance) P-C4' energy: -64.987 flat angles C4'-P-C4' energy: -63.525 flat angles P-C4'-P energy: -41.338 tors. eta vs tors. theta energy: -82.836 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -946.553770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.553770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.273482 (E_RNA) where: Base-Base interactions energy: -653.490 where: short stacking energy: -260.563 Base-Backbone interact. energy: -0.636 local terms energy: -294.146785 where: bonds (distance) C4'-P energy: -47.564 bonds (distance) P-C4' energy: -58.035 flat angles C4'-P-C4' energy: -64.483 flat angles P-C4'-P energy: -40.636 tors. eta vs tors. theta energy: -83.430 Dist. restrs. and SS energy: 1.720 (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: 8 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -908.445809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.445809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.193381 (E_RNA) where: Base-Base interactions energy: -621.580 where: short stacking energy: -254.674 Base-Backbone interact. energy: -0.269 local terms energy: -287.344776 where: bonds (distance) C4'-P energy: -58.067 bonds (distance) P-C4' energy: -47.771 flat angles C4'-P-C4' energy: -67.262 flat angles P-C4'-P energy: -47.456 tors. eta vs tors. theta energy: -66.789 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -859.959148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.959148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.794896 (E_RNA) where: Base-Base interactions energy: -578.678 where: short stacking energy: -227.742 Base-Backbone interact. energy: 3.110 local terms energy: -285.226890 where: bonds (distance) C4'-P energy: -48.241 bonds (distance) P-C4' energy: -56.431 flat angles C4'-P-C4' energy: -63.649 flat angles P-C4'-P energy: -52.495 tors. eta vs tors. theta energy: -64.411 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -838.831057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.831057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.614670 (E_RNA) where: Base-Base interactions energy: -572.959 where: short stacking energy: -227.157 Base-Backbone interact. energy: -0.999 local terms energy: -266.656962 where: bonds (distance) C4'-P energy: -45.850 bonds (distance) P-C4' energy: -56.136 flat angles C4'-P-C4' energy: -57.080 flat angles P-C4'-P energy: -39.724 tors. eta vs tors. theta energy: -67.867 Dist. restrs. and SS energy: 1.784 (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: 2 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -836.394120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.394120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.761927 (E_RNA) where: Base-Base interactions energy: -569.748 where: short stacking energy: -249.048 Base-Backbone interact. energy: -0.886 local terms energy: -267.127857 where: bonds (distance) C4'-P energy: -49.210 bonds (distance) P-C4' energy: -51.491 flat angles C4'-P-C4' energy: -57.709 flat angles P-C4'-P energy: -34.477 tors. eta vs tors. theta energy: -74.241 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -768.475500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.475500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.011889 (E_RNA) where: Base-Base interactions energy: -523.848 where: short stacking energy: -200.070 Base-Backbone interact. energy: 3.469 local terms energy: -248.632474 where: bonds (distance) C4'-P energy: -46.073 bonds (distance) P-C4' energy: -57.332 flat angles C4'-P-C4' energy: -51.836 flat angles P-C4'-P energy: -41.193 tors. eta vs tors. theta energy: -52.199 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -1114.864772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.864772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.481814 (E_RNA) where: Base-Base interactions energy: -768.593 where: short stacking energy: -323.840 Base-Backbone interact. energy: -1.646 local terms energy: -345.243191 where: bonds (distance) C4'-P energy: -65.029 bonds (distance) P-C4' energy: -55.252 flat angles C4'-P-C4' energy: -74.638 flat angles P-C4'-P energy: -55.198 tors. eta vs tors. theta energy: -95.126 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -1060.512131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.512131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.373605 (E_RNA) where: Base-Base interactions energy: -725.911 where: short stacking energy: -311.751 Base-Backbone interact. energy: -1.671 local terms energy: -334.791349 where: bonds (distance) C4'-P energy: -58.146 bonds (distance) P-C4' energy: -65.038 flat angles C4'-P-C4' energy: -70.632 flat angles P-C4'-P energy: -51.744 tors. eta vs tors. theta energy: -89.232 Dist. restrs. and SS energy: 1.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -1043.743094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.743094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.104162 (E_RNA) where: Base-Base interactions energy: -730.198 where: short stacking energy: -287.984 Base-Backbone interact. energy: -3.159 local terms energy: -311.747936 where: bonds (distance) C4'-P energy: -61.643 bonds (distance) P-C4' energy: -52.770 flat angles C4'-P-C4' energy: -66.566 flat angles P-C4'-P energy: -49.725 tors. eta vs tors. theta energy: -81.044 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -985.225703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.225703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.496889 (E_RNA) where: Base-Base interactions energy: -671.289 where: short stacking energy: -269.982 Base-Backbone interact. energy: -0.847 local terms energy: -313.360743 where: bonds (distance) C4'-P energy: -68.908 bonds (distance) P-C4' energy: -58.462 flat angles C4'-P-C4' energy: -65.758 flat angles P-C4'-P energy: -38.472 tors. eta vs tors. theta energy: -81.760 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -956.354458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.354458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.222330 (E_RNA) where: Base-Base interactions energy: -650.314 where: short stacking energy: -284.041 Base-Backbone interact. energy: -0.957 local terms energy: -305.951354 where: bonds (distance) C4'-P energy: -63.381 bonds (distance) P-C4' energy: -56.210 flat angles C4'-P-C4' energy: -58.384 flat angles P-C4'-P energy: -36.889 tors. eta vs tors. theta energy: -91.088 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -918.517564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.517564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.865604 (E_RNA) where: Base-Base interactions energy: -635.994 where: short stacking energy: -259.219 Base-Backbone interact. energy: -0.964 local terms energy: -282.907376 where: bonds (distance) C4'-P energy: -50.562 bonds (distance) P-C4' energy: -55.165 flat angles C4'-P-C4' energy: -59.529 flat angles P-C4'-P energy: -41.132 tors. eta vs tors. theta energy: -76.521 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -819.785121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.785121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.361695 (E_RNA) where: Base-Base interactions energy: -557.273 where: short stacking energy: -228.245 Base-Backbone interact. energy: -0.790 local terms energy: -263.298584 where: bonds (distance) C4'-P energy: -49.218 bonds (distance) P-C4' energy: -57.051 flat angles C4'-P-C4' energy: -57.283 flat angles P-C4'-P energy: -33.059 tors. eta vs tors. theta energy: -66.687 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -835.987731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.987731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.425627 (E_RNA) where: Base-Base interactions energy: -574.236 where: short stacking energy: -231.663 Base-Backbone interact. energy: -1.354 local terms energy: -260.835417 where: bonds (distance) C4'-P energy: -51.002 bonds (distance) P-C4' energy: -51.799 flat angles C4'-P-C4' energy: -56.676 flat angles P-C4'-P energy: -30.919 tors. eta vs tors. theta energy: -70.440 Dist. restrs. and SS energy: 0.438 (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: 2 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -791.991600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.991600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.426892 (E_RNA) where: Base-Base interactions energy: -516.328 where: short stacking energy: -200.214 Base-Backbone interact. energy: 0.111 local terms energy: -277.209427 where: bonds (distance) C4'-P energy: -60.739 bonds (distance) P-C4' energy: -59.728 flat angles C4'-P-C4' energy: -56.824 flat angles P-C4'-P energy: -39.341 tors. eta vs tors. theta energy: -60.578 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -712.745965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.745965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.566859 (E_RNA) where: Base-Base interactions energy: -479.655 where: short stacking energy: -198.099 Base-Backbone interact. energy: 1.969 local terms energy: -235.881140 where: bonds (distance) C4'-P energy: -47.643 bonds (distance) P-C4' energy: -49.806 flat angles C4'-P-C4' energy: -58.315 flat angles P-C4'-P energy: -27.416 tors. eta vs tors. theta energy: -52.701 Dist. restrs. and SS energy: 0.821 (S_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: 144 Temperature: 0.900000 Total energy: -1097.000894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.000894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.105751 (E_RNA) where: Base-Base interactions energy: -747.706 where: short stacking energy: -333.449 Base-Backbone interact. energy: -1.017 local terms energy: -349.382719 where: bonds (distance) C4'-P energy: -64.919 bonds (distance) P-C4' energy: -63.169 flat angles C4'-P-C4' energy: -73.333 flat angles P-C4'-P energy: -46.522 tors. eta vs tors. theta energy: -101.440 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -1054.793737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.793737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.894477 (E_RNA) where: Base-Base interactions energy: -743.704 where: short stacking energy: -312.995 Base-Backbone interact. energy: -2.059 local terms energy: -311.131603 where: bonds (distance) C4'-P energy: -61.107 bonds (distance) P-C4' energy: -55.273 flat angles C4'-P-C4' energy: -72.516 flat angles P-C4'-P energy: -31.630 tors. eta vs tors. theta energy: -90.606 Dist. restrs. and SS energy: 2.101 (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: 9 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -1028.503165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.503165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.962921 (E_RNA) where: Base-Base interactions energy: -708.056 where: short stacking energy: -300.634 Base-Backbone interact. energy: -0.809 local terms energy: -321.097988 where: bonds (distance) C4'-P energy: -57.448 bonds (distance) P-C4' energy: -65.250 flat angles C4'-P-C4' energy: -64.089 flat angles P-C4'-P energy: -44.727 tors. eta vs tors. theta energy: -89.583 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -963.641355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.641355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.619133 (E_RNA) where: Base-Base interactions energy: -663.853 where: short stacking energy: -259.927 Base-Backbone interact. energy: -1.043 local terms energy: -300.723178 where: bonds (distance) C4'-P energy: -62.244 bonds (distance) P-C4' energy: -58.335 flat angles C4'-P-C4' energy: -62.820 flat angles P-C4'-P energy: -41.666 tors. eta vs tors. theta energy: -75.657 Dist. restrs. and SS energy: 1.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -972.338088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.338088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.043602 (E_RNA) where: Base-Base interactions energy: -658.633 where: short stacking energy: -267.046 Base-Backbone interact. energy: -2.614 local terms energy: -311.796292 where: bonds (distance) C4'-P energy: -60.202 bonds (distance) P-C4' energy: -52.182 flat angles C4'-P-C4' energy: -60.846 flat angles P-C4'-P energy: -50.653 tors. eta vs tors. theta energy: -87.914 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -915.511526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.511526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.282387 (E_RNA) where: Base-Base interactions energy: -627.911 where: short stacking energy: -245.653 Base-Backbone interact. energy: -1.427 local terms energy: -286.945159 where: bonds (distance) C4'-P energy: -60.774 bonds (distance) P-C4' energy: -54.294 flat angles C4'-P-C4' energy: -59.954 flat angles P-C4'-P energy: -37.479 tors. eta vs tors. theta energy: -74.444 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -867.975990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.975990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.652461 (E_RNA) where: Base-Base interactions energy: -578.051 where: short stacking energy: -244.830 Base-Backbone interact. energy: -0.805 local terms energy: -289.796906 where: bonds (distance) C4'-P energy: -50.813 bonds (distance) P-C4' energy: -72.194 flat angles C4'-P-C4' energy: -53.785 flat angles P-C4'-P energy: -41.252 tors. eta vs tors. theta energy: -71.754 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -852.215948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.215948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.196629 (E_RNA) where: Base-Base interactions energy: -594.874 where: short stacking energy: -248.577 Base-Backbone interact. energy: 1.368 local terms energy: -260.689958 where: bonds (distance) C4'-P energy: -44.135 bonds (distance) P-C4' energy: -51.466 flat angles C4'-P-C4' energy: -58.830 flat angles P-C4'-P energy: -40.334 tors. eta vs tors. theta energy: -65.926 Dist. restrs. and SS energy: 1.981 (S_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: -799.672914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.672914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.762431 (E_RNA) where: Base-Base interactions energy: -547.979 where: short stacking energy: -208.746 Base-Backbone interact. energy: -2.146 local terms energy: -250.636497 where: bonds (distance) C4'-P energy: -47.455 bonds (distance) P-C4' energy: -43.371 flat angles C4'-P-C4' energy: -54.419 flat angles P-C4'-P energy: -43.881 tors. eta vs tors. theta energy: -61.511 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -716.551913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.551913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.621388 (E_RNA) where: Base-Base interactions energy: -500.949 where: short stacking energy: -202.629 Base-Backbone interact. energy: 3.049 local terms energy: -222.721354 where: bonds (distance) C4'-P energy: -50.698 bonds (distance) P-C4' energy: -37.241 flat angles C4'-P-C4' energy: -40.955 flat angles P-C4'-P energy: -36.321 tors. eta vs tors. theta energy: -57.507 Dist. restrs. and SS energy: 4.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -1108.290978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.290978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.881484 (E_RNA) where: Base-Base interactions energy: -763.814 where: short stacking energy: -310.633 Base-Backbone interact. energy: 0.751 local terms energy: -345.818557 where: bonds (distance) C4'-P energy: -55.267 bonds (distance) P-C4' energy: -66.725 flat angles C4'-P-C4' energy: -72.223 flat angles P-C4'-P energy: -54.545 tors. eta vs tors. theta energy: -97.059 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -1071.263046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.263046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.470496 (E_RNA) where: Base-Base interactions energy: -742.651 where: short stacking energy: -310.738 Base-Backbone interact. energy: -0.188 local terms energy: -329.631874 where: bonds (distance) C4'-P energy: -52.487 bonds (distance) P-C4' energy: -62.179 flat angles C4'-P-C4' energy: -77.742 flat angles P-C4'-P energy: -51.993 tors. eta vs tors. theta energy: -85.231 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -1043.667425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.667425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.505724 (E_RNA) where: Base-Base interactions energy: -725.283 where: short stacking energy: -311.839 Base-Backbone interact. energy: -1.386 local terms energy: -317.837148 where: bonds (distance) C4'-P energy: -58.827 bonds (distance) P-C4' energy: -58.047 flat angles C4'-P-C4' energy: -70.972 flat angles P-C4'-P energy: -39.804 tors. eta vs tors. theta energy: -90.187 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -1009.508946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.508946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.074119 (E_RNA) where: Base-Base interactions energy: -692.035 where: short stacking energy: -283.818 Base-Backbone interact. energy: -0.219 local terms energy: -317.819470 where: bonds (distance) C4'-P energy: -62.638 bonds (distance) P-C4' energy: -56.419 flat angles C4'-P-C4' energy: -64.414 flat angles P-C4'-P energy: -49.921 tors. eta vs tors. theta energy: -84.429 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -986.085720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.085720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.897835 (E_RNA) where: Base-Base interactions energy: -693.463 where: short stacking energy: -262.474 Base-Backbone interact. energy: -2.322 local terms energy: -291.113096 where: bonds (distance) C4'-P energy: -56.150 bonds (distance) P-C4' energy: -59.097 flat angles C4'-P-C4' energy: -57.022 flat angles P-C4'-P energy: -38.306 tors. eta vs tors. theta energy: -80.538 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -907.769642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.769642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.695707 (E_RNA) where: Base-Base interactions energy: -616.859 where: short stacking energy: -252.279 Base-Backbone interact. energy: -0.776 local terms energy: -291.060763 where: bonds (distance) C4'-P energy: -50.265 bonds (distance) P-C4' energy: -65.837 flat angles C4'-P-C4' energy: -60.270 flat angles P-C4'-P energy: -37.968 tors. eta vs tors. theta energy: -76.721 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -828.833081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.833081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.171130 (E_RNA) where: Base-Base interactions energy: -583.463 where: short stacking energy: -246.278 Base-Backbone interact. energy: -1.059 local terms energy: -244.649666 where: bonds (distance) C4'-P energy: -46.116 bonds (distance) P-C4' energy: -59.124 flat angles C4'-P-C4' energy: -43.771 flat angles P-C4'-P energy: -27.355 tors. eta vs tors. theta energy: -68.284 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -861.847330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.847330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.746053 (E_RNA) where: Base-Base interactions energy: -599.377 where: short stacking energy: -237.117 Base-Backbone interact. energy: -1.126 local terms energy: -263.242786 where: bonds (distance) C4'-P energy: -56.600 bonds (distance) P-C4' energy: -33.977 flat angles C4'-P-C4' energy: -63.285 flat angles P-C4'-P energy: -38.147 tors. eta vs tors. theta energy: -71.233 Dist. restrs. and SS energy: 1.899 (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: 1 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -819.955470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.955470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.933010 (E_RNA) where: Base-Base interactions energy: -569.152 where: short stacking energy: -231.856 Base-Backbone interact. energy: -2.137 local terms energy: -249.644534 where: bonds (distance) C4'-P energy: -40.773 bonds (distance) P-C4' energy: -49.398 flat angles C4'-P-C4' energy: -54.290 flat angles P-C4'-P energy: -44.474 tors. eta vs tors. theta energy: -60.709 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -723.024556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.024556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.159347 (E_RNA) where: Base-Base interactions energy: -473.766 where: short stacking energy: -196.371 Base-Backbone interact. energy: -2.502 local terms energy: -247.891073 where: bonds (distance) C4'-P energy: -47.824 bonds (distance) P-C4' energy: -56.059 flat angles C4'-P-C4' energy: -62.981 flat angles P-C4'-P energy: -33.500 tors. eta vs tors. theta energy: -47.529 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -1088.376989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.376989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.749616 (E_RNA) where: Base-Base interactions energy: -743.376 where: short stacking energy: -329.447 Base-Backbone interact. energy: 3.828 local terms energy: -350.201525 where: bonds (distance) C4'-P energy: -64.840 bonds (distance) P-C4' energy: -68.239 flat angles C4'-P-C4' energy: -67.400 flat angles P-C4'-P energy: -49.691 tors. eta vs tors. theta energy: -100.032 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -1066.134302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.134302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.076789 (E_RNA) where: Base-Base interactions energy: -746.881 where: short stacking energy: -300.772 Base-Backbone interact. energy: 1.196 local terms energy: -321.391264 where: bonds (distance) C4'-P energy: -57.366 bonds (distance) P-C4' energy: -62.331 flat angles C4'-P-C4' energy: -66.906 flat angles P-C4'-P energy: -45.091 tors. eta vs tors. theta energy: -89.697 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -1025.020134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.020134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.589043 (E_RNA) where: Base-Base interactions energy: -700.230 where: short stacking energy: -282.482 Base-Backbone interact. energy: -2.446 local terms energy: -322.913247 where: bonds (distance) C4'-P energy: -55.330 bonds (distance) P-C4' energy: -60.362 flat angles C4'-P-C4' energy: -66.037 flat angles P-C4'-P energy: -50.726 tors. eta vs tors. theta energy: -90.457 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -1059.063932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.063932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.664747 (E_RNA) where: Base-Base interactions energy: -740.667 where: short stacking energy: -322.291 Base-Backbone interact. energy: 0.241 local terms energy: -319.238900 where: bonds (distance) C4'-P energy: -54.710 bonds (distance) P-C4' energy: -63.903 flat angles C4'-P-C4' energy: -60.790 flat angles P-C4'-P energy: -45.120 tors. eta vs tors. theta energy: -94.717 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -983.728285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.728285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.542454 (E_RNA) where: Base-Base interactions energy: -687.776 where: short stacking energy: -290.966 Base-Backbone interact. energy: -1.419 local terms energy: -295.347548 where: bonds (distance) C4'-P energy: -55.445 bonds (distance) P-C4' energy: -53.438 flat angles C4'-P-C4' energy: -64.030 flat angles P-C4'-P energy: -35.490 tors. eta vs tors. theta energy: -86.945 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -884.486233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.486233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.888529 (E_RNA) where: Base-Base interactions energy: -600.630 where: short stacking energy: -254.834 Base-Backbone interact. energy: -0.935 local terms energy: -283.323625 where: bonds (distance) C4'-P energy: -59.603 bonds (distance) P-C4' energy: -55.087 flat angles C4'-P-C4' energy: -64.565 flat angles P-C4'-P energy: -39.076 tors. eta vs tors. theta energy: -64.992 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -833.865467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.865467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.794522 (E_RNA) where: Base-Base interactions energy: -549.353 where: short stacking energy: -237.139 Base-Backbone interact. energy: 4.273 local terms energy: -289.714860 where: bonds (distance) C4'-P energy: -62.202 bonds (distance) P-C4' energy: -53.744 flat angles C4'-P-C4' energy: -71.024 flat angles P-C4'-P energy: -36.568 tors. eta vs tors. theta energy: -66.177 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -831.147824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.147824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.683987 (E_RNA) where: Base-Base interactions energy: -557.788 where: short stacking energy: -230.492 Base-Backbone interact. energy: -0.466 local terms energy: -273.429253 where: bonds (distance) C4'-P energy: -53.886 bonds (distance) P-C4' energy: -62.491 flat angles C4'-P-C4' energy: -59.362 flat angles P-C4'-P energy: -34.690 tors. eta vs tors. theta energy: -63.001 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -795.120088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.120088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.636738 (E_RNA) where: Base-Base interactions energy: -551.341 where: short stacking energy: -240.353 Base-Backbone interact. energy: 1.392 local terms energy: -248.687102 where: bonds (distance) C4'-P energy: -28.599 bonds (distance) P-C4' energy: -43.444 flat angles C4'-P-C4' energy: -61.456 flat angles P-C4'-P energy: -40.723 tors. eta vs tors. theta energy: -74.465 Dist. restrs. and SS energy: 3.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -752.625327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.625327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.294390 (E_RNA) where: Base-Base interactions energy: -534.944 where: short stacking energy: -200.916 Base-Backbone interact. energy: 0.627 local terms energy: -221.977608 where: bonds (distance) C4'-P energy: -41.529 bonds (distance) P-C4' energy: -53.674 flat angles C4'-P-C4' energy: -52.005 flat angles P-C4'-P energy: -27.414 tors. eta vs tors. theta energy: -47.354 Dist. restrs. and SS energy: 3.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -1094.358720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.358720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.213074 (E_RNA) where: Base-Base interactions energy: -757.816 where: short stacking energy: -331.853 Base-Backbone interact. energy: -1.162 local terms energy: -336.234886 where: bonds (distance) C4'-P energy: -65.120 bonds (distance) P-C4' energy: -48.889 flat angles C4'-P-C4' energy: -74.753 flat angles P-C4'-P energy: -45.237 tors. eta vs tors. theta energy: -102.236 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -1066.498319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.498319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.369478 (E_RNA) where: Base-Base interactions energy: -749.190 where: short stacking energy: -301.602 Base-Backbone interact. energy: -1.669 local terms energy: -316.511299 where: bonds (distance) C4'-P energy: -56.641 bonds (distance) P-C4' energy: -51.520 flat angles C4'-P-C4' energy: -68.806 flat angles P-C4'-P energy: -55.590 tors. eta vs tors. theta energy: -83.954 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -1025.022823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.022823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.665375 (E_RNA) where: Base-Base interactions energy: -693.235 where: short stacking energy: -289.410 Base-Backbone interact. energy: -1.120 local terms energy: -331.309903 where: bonds (distance) C4'-P energy: -63.713 bonds (distance) P-C4' energy: -63.498 flat angles C4'-P-C4' energy: -69.092 flat angles P-C4'-P energy: -46.596 tors. eta vs tors. theta energy: -88.410 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -1044.917637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.917637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.786371 (E_RNA) where: Base-Base interactions energy: -721.012 where: short stacking energy: -302.537 Base-Backbone interact. energy: -0.913 local terms energy: -323.860961 where: bonds (distance) C4'-P energy: -55.011 bonds (distance) P-C4' energy: -54.555 flat angles C4'-P-C4' energy: -72.771 flat angles P-C4'-P energy: -52.734 tors. eta vs tors. theta energy: -88.790 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -992.727020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.727020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.008659 (E_RNA) where: Base-Base interactions energy: -672.825 where: short stacking energy: -263.999 Base-Backbone interact. energy: -0.452 local terms energy: -320.732097 where: bonds (distance) C4'-P energy: -63.944 bonds (distance) P-C4' energy: -63.889 flat angles C4'-P-C4' energy: -63.196 flat angles P-C4'-P energy: -47.915 tors. eta vs tors. theta energy: -81.787 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -927.493230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.493230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.057856 (E_RNA) where: Base-Base interactions energy: -619.241 where: short stacking energy: -260.691 Base-Backbone interact. energy: 0.501 local terms energy: -309.318094 where: bonds (distance) C4'-P energy: -60.934 bonds (distance) P-C4' energy: -71.037 flat angles C4'-P-C4' energy: -61.454 flat angles P-C4'-P energy: -38.347 tors. eta vs tors. theta energy: -77.546 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -853.690919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.690919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.654728 (E_RNA) where: Base-Base interactions energy: -575.080 where: short stacking energy: -240.633 Base-Backbone interact. energy: -1.568 local terms energy: -278.006546 where: bonds (distance) C4'-P energy: -53.653 bonds (distance) P-C4' energy: -49.891 flat angles C4'-P-C4' energy: -61.222 flat angles P-C4'-P energy: -38.156 tors. eta vs tors. theta energy: -75.085 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -801.718502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.718502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.624867 (E_RNA) where: Base-Base interactions energy: -544.221 where: short stacking energy: -216.453 Base-Backbone interact. energy: -0.815 local terms energy: -257.588997 where: bonds (distance) C4'-P energy: -55.937 bonds (distance) P-C4' energy: -54.263 flat angles C4'-P-C4' energy: -47.226 flat angles P-C4'-P energy: -40.776 tors. eta vs tors. theta energy: -59.388 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -797.304855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.304855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.969874 (E_RNA) where: Base-Base interactions energy: -539.658 where: short stacking energy: -216.260 Base-Backbone interact. energy: -0.301 local terms energy: -258.010868 where: bonds (distance) C4'-P energy: -49.332 bonds (distance) P-C4' energy: -49.711 flat angles C4'-P-C4' energy: -54.819 flat angles P-C4'-P energy: -42.242 tors. eta vs tors. theta energy: -61.906 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -767.382944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.382944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.978536 (E_RNA) where: Base-Base interactions energy: -528.178 where: short stacking energy: -205.636 Base-Backbone interact. energy: -0.284 local terms energy: -240.516443 where: bonds (distance) C4'-P energy: -48.504 bonds (distance) P-C4' energy: -52.824 flat angles C4'-P-C4' energy: -51.981 flat angles P-C4'-P energy: -29.506 tors. eta vs tors. theta energy: -57.702 Dist. restrs. and SS energy: 1.596 (S_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: 148 Temperature: 0.900000 Total energy: -1102.211779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.211779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.679383 (E_RNA) where: Base-Base interactions energy: -765.822 where: short stacking energy: -308.687 Base-Backbone interact. energy: -0.389 local terms energy: -337.468719 where: bonds (distance) C4'-P energy: -65.697 bonds (distance) P-C4' energy: -58.227 flat angles C4'-P-C4' energy: -73.055 flat angles P-C4'-P energy: -44.692 tors. eta vs tors. theta energy: -95.798 Dist. restrs. and SS energy: 1.468 (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: 6 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -1059.138717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.138717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.154258 (E_RNA) where: Base-Base interactions energy: -738.756 where: short stacking energy: -304.063 Base-Backbone interact. energy: -1.325 local terms energy: -320.073531 where: bonds (distance) C4'-P energy: -58.344 bonds (distance) P-C4' energy: -59.621 flat angles C4'-P-C4' energy: -81.169 flat angles P-C4'-P energy: -34.335 tors. eta vs tors. theta energy: -86.605 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -1047.556940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.556940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.971870 (E_RNA) where: Base-Base interactions energy: -718.448 where: short stacking energy: -294.506 Base-Backbone interact. energy: -1.337 local terms energy: -329.187142 where: bonds (distance) C4'-P energy: -64.596 bonds (distance) P-C4' energy: -59.268 flat angles C4'-P-C4' energy: -62.577 flat angles P-C4'-P energy: -46.568 tors. eta vs tors. theta energy: -96.178 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -1013.577387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.577387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.736085 (E_RNA) where: Base-Base interactions energy: -691.975 where: short stacking energy: -293.277 Base-Backbone interact. energy: 0.402 local terms energy: -323.162306 where: bonds (distance) C4'-P energy: -57.663 bonds (distance) P-C4' energy: -61.161 flat angles C4'-P-C4' energy: -65.545 flat angles P-C4'-P energy: -48.892 tors. eta vs tors. theta energy: -89.901 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -946.652819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.652819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.014231 (E_RNA) where: Base-Base interactions energy: -640.298 where: short stacking energy: -273.871 Base-Backbone interact. energy: -0.642 local terms energy: -307.074469 where: bonds (distance) C4'-P energy: -53.728 bonds (distance) P-C4' energy: -59.788 flat angles C4'-P-C4' energy: -67.482 flat angles P-C4'-P energy: -46.279 tors. eta vs tors. theta energy: -79.798 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -948.349636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.349636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.507681 (E_RNA) where: Base-Base interactions energy: -660.033 where: short stacking energy: -257.583 Base-Backbone interact. energy: -2.616 local terms energy: -286.858710 where: bonds (distance) C4'-P energy: -57.970 bonds (distance) P-C4' energy: -51.545 flat angles C4'-P-C4' energy: -57.263 flat angles P-C4'-P energy: -37.959 tors. eta vs tors. theta energy: -82.122 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -856.372718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.372718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.036115 (E_RNA) where: Base-Base interactions energy: -593.644 where: short stacking energy: -232.114 Base-Backbone interact. energy: -0.161 local terms energy: -263.230760 where: bonds (distance) C4'-P energy: -49.143 bonds (distance) P-C4' energy: -47.528 flat angles C4'-P-C4' energy: -64.572 flat angles P-C4'-P energy: -39.013 tors. eta vs tors. theta energy: -62.975 Dist. restrs. and SS energy: 0.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -823.415644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.415644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.944453 (E_RNA) where: Base-Base interactions energy: -560.298 where: short stacking energy: -232.474 Base-Backbone interact. energy: -0.430 local terms energy: -264.216733 where: bonds (distance) C4'-P energy: -46.819 bonds (distance) P-C4' energy: -53.413 flat angles C4'-P-C4' energy: -62.630 flat angles P-C4'-P energy: -36.581 tors. eta vs tors. theta energy: -64.773 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -798.499366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.499366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.861091 (E_RNA) where: Base-Base interactions energy: -560.679 where: short stacking energy: -230.431 Base-Backbone interact. energy: -0.663 local terms energy: -238.518851 where: bonds (distance) C4'-P energy: -38.626 bonds (distance) P-C4' energy: -46.511 flat angles C4'-P-C4' energy: -59.642 flat angles P-C4'-P energy: -34.703 tors. eta vs tors. theta energy: -59.036 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -781.506716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.506716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.257911 (E_RNA) where: Base-Base interactions energy: -540.756 where: short stacking energy: -207.660 Base-Backbone interact. energy: -1.191 local terms energy: -240.310508 where: bonds (distance) C4'-P energy: -35.714 bonds (distance) P-C4' energy: -50.242 flat angles C4'-P-C4' energy: -58.529 flat angles P-C4'-P energy: -40.719 tors. eta vs tors. theta energy: -55.107 Dist. restrs. and SS energy: 0.751 (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: 7 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -1080.405453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.405453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.797749 (E_RNA) where: Base-Base interactions energy: -731.493 where: short stacking energy: -305.047 Base-Backbone interact. energy: -0.182 local terms energy: -350.122755 where: bonds (distance) C4'-P energy: -61.175 bonds (distance) P-C4' energy: -64.566 flat angles C4'-P-C4' energy: -77.430 flat angles P-C4'-P energy: -48.053 tors. eta vs tors. theta energy: -98.898 Dist. restrs. and SS energy: 1.392 (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: 149 Temperature: 0.950000 Total energy: -1035.968248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.968248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.884352 (E_RNA) where: Base-Base interactions energy: -718.768 where: short stacking energy: -314.715 Base-Backbone interact. energy: -0.509 local terms energy: -317.607500 where: bonds (distance) C4'-P energy: -59.529 bonds (distance) P-C4' energy: -61.469 flat angles C4'-P-C4' energy: -64.174 flat angles P-C4'-P energy: -46.324 tors. eta vs tors. theta energy: -86.111 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -1045.088072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.088072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.690593 (E_RNA) where: Base-Base interactions energy: -727.777 where: short stacking energy: -301.608 Base-Backbone interact. energy: -1.374 local terms energy: -318.539106 where: bonds (distance) C4'-P energy: -57.226 bonds (distance) P-C4' energy: -55.356 flat angles C4'-P-C4' energy: -68.110 flat angles P-C4'-P energy: -38.912 tors. eta vs tors. theta energy: -98.936 Dist. restrs. and SS energy: 2.603 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -1008.786451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.786451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.106373 (E_RNA) where: Base-Base interactions energy: -697.906 where: short stacking energy: -292.026 Base-Backbone interact. energy: -0.536 local terms energy: -311.665138 where: bonds (distance) C4'-P energy: -42.353 bonds (distance) P-C4' energy: -69.848 flat angles C4'-P-C4' energy: -72.580 flat angles P-C4'-P energy: -46.702 tors. eta vs tors. theta energy: -80.182 Dist. restrs. and SS energy: 1.320 (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: 149 Temperature: 1.100000 Total energy: -958.309548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.309548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.988814 (E_RNA) where: Base-Base interactions energy: -658.954 where: short stacking energy: -281.814 Base-Backbone interact. energy: -0.260 local terms energy: -299.774268 where: bonds (distance) C4'-P energy: -53.611 bonds (distance) P-C4' energy: -52.796 flat angles C4'-P-C4' energy: -68.163 flat angles P-C4'-P energy: -44.814 tors. eta vs tors. theta energy: -80.389 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -938.364177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.364177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.639411 (E_RNA) where: Base-Base interactions energy: -655.793 where: short stacking energy: -241.442 Base-Backbone interact. energy: -3.457 local terms energy: -281.389798 where: bonds (distance) C4'-P energy: -50.087 bonds (distance) P-C4' energy: -50.898 flat angles C4'-P-C4' energy: -62.441 flat angles P-C4'-P energy: -43.578 tors. eta vs tors. theta energy: -74.385 Dist. restrs. and SS energy: 2.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -905.168485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.168485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.680166 (E_RNA) where: Base-Base interactions energy: -617.323 where: short stacking energy: -251.663 Base-Backbone interact. energy: -0.733 local terms energy: -287.624830 where: bonds (distance) C4'-P energy: -50.597 bonds (distance) P-C4' energy: -56.106 flat angles C4'-P-C4' energy: -66.143 flat angles P-C4'-P energy: -34.107 tors. eta vs tors. theta energy: -80.672 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -862.467872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.467872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.474288 (E_RNA) where: Base-Base interactions energy: -595.085 where: short stacking energy: -251.788 Base-Backbone interact. energy: 1.913 local terms energy: -270.302483 where: bonds (distance) C4'-P energy: -47.397 bonds (distance) P-C4' energy: -53.575 flat angles C4'-P-C4' energy: -66.797 flat angles P-C4'-P energy: -28.361 tors. eta vs tors. theta energy: -74.173 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -767.220901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.220901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.281234 (E_RNA) where: Base-Base interactions energy: -534.080 where: short stacking energy: -195.410 Base-Backbone interact. energy: -2.431 local terms energy: -231.769980 where: bonds (distance) C4'-P energy: -48.566 bonds (distance) P-C4' energy: -51.747 flat angles C4'-P-C4' energy: -59.176 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -47.349 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -772.897914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.897914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.635646 (E_RNA) where: Base-Base interactions energy: -554.349 where: short stacking energy: -223.614 Base-Backbone interact. energy: -0.171 local terms energy: -220.115598 where: bonds (distance) C4'-P energy: -45.454 bonds (distance) P-C4' energy: -46.394 flat angles C4'-P-C4' energy: -55.164 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -56.348 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -1089.247562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.247562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.910157 (E_RNA) where: Base-Base interactions energy: -752.032 where: short stacking energy: -303.953 Base-Backbone interact. energy: -2.870 local terms energy: -336.008031 where: bonds (distance) C4'-P energy: -65.967 bonds (distance) P-C4' energy: -62.947 flat angles C4'-P-C4' energy: -71.274 flat angles P-C4'-P energy: -40.472 tors. eta vs tors. theta energy: -95.348 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -1062.170384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.170384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.547336 (E_RNA) where: Base-Base interactions energy: -716.662 where: short stacking energy: -298.804 Base-Backbone interact. energy: -1.566 local terms energy: -344.319776 where: bonds (distance) C4'-P energy: -64.507 bonds (distance) P-C4' energy: -70.633 flat angles C4'-P-C4' energy: -72.562 flat angles P-C4'-P energy: -47.137 tors. eta vs tors. theta energy: -89.481 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -1038.469141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.469141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.456765 (E_RNA) where: Base-Base interactions energy: -700.552 where: short stacking energy: -300.372 Base-Backbone interact. energy: -0.117 local terms energy: -338.787665 where: bonds (distance) C4'-P energy: -70.163 bonds (distance) P-C4' energy: -61.782 flat angles C4'-P-C4' energy: -75.469 flat angles P-C4'-P energy: -41.600 tors. eta vs tors. theta energy: -89.773 Dist. restrs. and SS energy: 0.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -1006.733628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.733628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.689991 (E_RNA) where: Base-Base interactions energy: -685.768 where: short stacking energy: -283.503 Base-Backbone interact. energy: -1.215 local terms energy: -320.706848 where: bonds (distance) C4'-P energy: -55.783 bonds (distance) P-C4' energy: -67.343 flat angles C4'-P-C4' energy: -67.900 flat angles P-C4'-P energy: -42.210 tors. eta vs tors. theta energy: -87.470 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -987.001562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.001562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.358224 (E_RNA) where: Base-Base interactions energy: -686.598 where: short stacking energy: -276.110 Base-Backbone interact. energy: -2.265 local terms energy: -299.495492 where: bonds (distance) C4'-P energy: -46.529 bonds (distance) P-C4' energy: -58.370 flat angles C4'-P-C4' energy: -66.584 flat angles P-C4'-P energy: -47.879 tors. eta vs tors. theta energy: -80.134 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -915.331417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.331417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.793195 (E_RNA) where: Base-Base interactions energy: -628.931 where: short stacking energy: -251.393 Base-Backbone interact. energy: -0.640 local terms energy: -287.221748 where: bonds (distance) C4'-P energy: -48.015 bonds (distance) P-C4' energy: -59.652 flat angles C4'-P-C4' energy: -59.577 flat angles P-C4'-P energy: -43.561 tors. eta vs tors. theta energy: -76.416 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -870.077005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.077005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.456843 (E_RNA) where: Base-Base interactions energy: -589.274 where: short stacking energy: -253.202 Base-Backbone interact. energy: -1.308 local terms energy: -279.874706 where: bonds (distance) C4'-P energy: -54.516 bonds (distance) P-C4' energy: -53.046 flat angles C4'-P-C4' energy: -63.356 flat angles P-C4'-P energy: -46.265 tors. eta vs tors. theta energy: -62.691 Dist. restrs. and SS energy: 0.380 (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: 1 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -794.463454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.463454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.231910 (E_RNA) where: Base-Base interactions energy: -554.643 where: short stacking energy: -218.395 Base-Backbone interact. energy: 0.256 local terms energy: -240.845508 where: bonds (distance) C4'-P energy: -53.774 bonds (distance) P-C4' energy: -50.106 flat angles C4'-P-C4' energy: -52.257 flat angles P-C4'-P energy: -33.286 tors. eta vs tors. theta energy: -51.423 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -788.045864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.045864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.637861 (E_RNA) where: Base-Base interactions energy: -540.040 where: short stacking energy: -199.848 Base-Backbone interact. energy: 1.302 local terms energy: -250.900666 where: bonds (distance) C4'-P energy: -48.518 bonds (distance) P-C4' energy: -52.742 flat angles C4'-P-C4' energy: -53.718 flat angles P-C4'-P energy: -35.620 tors. eta vs tors. theta energy: -60.302 Dist. restrs. and SS energy: 1.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -734.202173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.202173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.179284 (E_RNA) where: Base-Base interactions energy: -489.646 where: short stacking energy: -202.290 Base-Backbone interact. energy: -0.643 local terms energy: -245.890759 where: bonds (distance) C4'-P energy: -47.709 bonds (distance) P-C4' energy: -59.807 flat angles C4'-P-C4' energy: -52.954 flat angles P-C4'-P energy: -29.060 tors. eta vs tors. theta energy: -56.361 Dist. restrs. and SS energy: 1.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -1094.427284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.427284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.104038 (E_RNA) where: Base-Base interactions energy: -760.101 where: short stacking energy: -314.772 Base-Backbone interact. energy: -1.778 local terms energy: -333.224926 where: bonds (distance) C4'-P energy: -60.951 bonds (distance) P-C4' energy: -62.624 flat angles C4'-P-C4' energy: -66.599 flat angles P-C4'-P energy: -43.284 tors. eta vs tors. theta energy: -99.768 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -1089.340474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.340474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.733540 (E_RNA) where: Base-Base interactions energy: -748.153 where: short stacking energy: -310.987 Base-Backbone interact. energy: -2.156 local terms energy: -339.425039 where: bonds (distance) C4'-P energy: -69.159 bonds (distance) P-C4' energy: -64.914 flat angles C4'-P-C4' energy: -66.491 flat angles P-C4'-P energy: -48.415 tors. eta vs tors. theta energy: -90.446 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -1015.121727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.121727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.614429 (E_RNA) where: Base-Base interactions energy: -685.287 where: short stacking energy: -278.718 Base-Backbone interact. energy: -1.665 local terms energy: -328.662136 where: bonds (distance) C4'-P energy: -63.794 bonds (distance) P-C4' energy: -66.931 flat angles C4'-P-C4' energy: -62.519 flat angles P-C4'-P energy: -49.556 tors. eta vs tors. theta energy: -85.863 Dist. restrs. and SS energy: 0.493 (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: 8 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -987.127641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.127641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.477005 (E_RNA) where: Base-Base interactions energy: -693.969 where: short stacking energy: -279.807 Base-Backbone interact. energy: -1.414 local terms energy: -294.094051 where: bonds (distance) C4'-P energy: -49.784 bonds (distance) P-C4' energy: -58.230 flat angles C4'-P-C4' energy: -58.488 flat angles P-C4'-P energy: -42.791 tors. eta vs tors. theta energy: -84.802 Dist. restrs. and SS energy: 2.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -971.208163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.208163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.337039 (E_RNA) where: Base-Base interactions energy: -679.259 where: short stacking energy: -272.602 Base-Backbone interact. energy: -0.061 local terms energy: -293.016315 where: bonds (distance) C4'-P energy: -57.041 bonds (distance) P-C4' energy: -54.155 flat angles C4'-P-C4' energy: -64.820 flat angles P-C4'-P energy: -35.704 tors. eta vs tors. theta energy: -81.295 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -891.506928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.506928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.335739 (E_RNA) where: Base-Base interactions energy: -610.657 where: short stacking energy: -238.608 Base-Backbone interact. energy: -0.656 local terms energy: -281.023314 where: bonds (distance) C4'-P energy: -53.625 bonds (distance) P-C4' energy: -60.934 flat angles C4'-P-C4' energy: -63.484 flat angles P-C4'-P energy: -40.485 tors. eta vs tors. theta energy: -62.496 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -866.386776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.386776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.162340 (E_RNA) where: Base-Base interactions energy: -583.996 where: short stacking energy: -226.441 Base-Backbone interact. energy: -0.839 local terms energy: -283.327481 where: bonds (distance) C4'-P energy: -58.830 bonds (distance) P-C4' energy: -60.886 flat angles C4'-P-C4' energy: -55.719 flat angles P-C4'-P energy: -43.314 tors. eta vs tors. theta energy: -64.578 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -814.623180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.623180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.860324 (E_RNA) where: Base-Base interactions energy: -551.031 where: short stacking energy: -234.711 Base-Backbone interact. energy: -1.608 local terms energy: -264.221220 where: bonds (distance) C4'-P energy: -51.980 bonds (distance) P-C4' energy: -43.752 flat angles C4'-P-C4' energy: -61.096 flat angles P-C4'-P energy: -42.443 tors. eta vs tors. theta energy: -64.950 Dist. restrs. and SS energy: 2.237 (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: 1 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -755.868134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.868134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.135011 (E_RNA) where: Base-Base interactions energy: -522.607 where: short stacking energy: -200.100 Base-Backbone interact. energy: -0.345 local terms energy: -235.183247 where: bonds (distance) C4'-P energy: -44.595 bonds (distance) P-C4' energy: -43.885 flat angles C4'-P-C4' energy: -50.289 flat angles P-C4'-P energy: -44.955 tors. eta vs tors. theta energy: -51.460 Dist. restrs. and SS energy: 2.267 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -740.199849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.199849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.432599 (E_RNA) where: Base-Base interactions energy: -524.978 where: short stacking energy: -204.765 Base-Backbone interact. energy: -0.013 local terms energy: -216.441999 where: bonds (distance) C4'-P energy: -47.231 bonds (distance) P-C4' energy: -34.412 flat angles C4'-P-C4' energy: -63.097 flat angles P-C4'-P energy: -24.259 tors. eta vs tors. theta energy: -47.444 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -1086.481340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.481340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.542648 (E_RNA) where: Base-Base interactions energy: -753.831 where: short stacking energy: -305.332 Base-Backbone interact. energy: -3.290 local terms energy: -330.421411 where: bonds (distance) C4'-P energy: -56.851 bonds (distance) P-C4' energy: -66.403 flat angles C4'-P-C4' energy: -68.413 flat angles P-C4'-P energy: -44.492 tors. eta vs tors. theta energy: -94.263 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -1086.903426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.903426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.159301 (E_RNA) where: Base-Base interactions energy: -759.054 where: short stacking energy: -300.557 Base-Backbone interact. energy: -1.262 local terms energy: -327.843410 where: bonds (distance) C4'-P energy: -58.898 bonds (distance) P-C4' energy: -60.685 flat angles C4'-P-C4' energy: -74.788 flat angles P-C4'-P energy: -39.428 tors. eta vs tors. theta energy: -94.045 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -1035.940117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.940117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.062617 (E_RNA) where: Base-Base interactions energy: -712.192 where: short stacking energy: -294.518 Base-Backbone interact. energy: -0.346 local terms energy: -324.525331 where: bonds (distance) C4'-P energy: -66.069 bonds (distance) P-C4' energy: -54.903 flat angles C4'-P-C4' energy: -69.903 flat angles P-C4'-P energy: -42.860 tors. eta vs tors. theta energy: -90.789 Dist. restrs. and SS energy: 1.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -1036.346457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.346457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.241292 (E_RNA) where: Base-Base interactions energy: -719.306 where: short stacking energy: -290.442 Base-Backbone interact. energy: 2.011 local terms energy: -320.945851 where: bonds (distance) C4'-P energy: -54.923 bonds (distance) P-C4' energy: -62.878 flat angles C4'-P-C4' energy: -71.323 flat angles P-C4'-P energy: -47.115 tors. eta vs tors. theta energy: -84.707 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -988.210361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.210361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.055803 (E_RNA) where: Base-Base interactions energy: -688.785 where: short stacking energy: -272.137 Base-Backbone interact. energy: -1.597 local terms energy: -299.673983 where: bonds (distance) C4'-P energy: -46.921 bonds (distance) P-C4' energy: -55.862 flat angles C4'-P-C4' energy: -69.368 flat angles P-C4'-P energy: -41.891 tors. eta vs tors. theta energy: -85.631 Dist. restrs. and SS energy: 1.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -890.034595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.034595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.834974 (E_RNA) where: Base-Base interactions energy: -604.902 where: short stacking energy: -250.342 Base-Backbone interact. energy: 0.574 local terms energy: -286.506457 where: bonds (distance) C4'-P energy: -58.525 bonds (distance) P-C4' energy: -57.018 flat angles C4'-P-C4' energy: -64.325 flat angles P-C4'-P energy: -35.184 tors. eta vs tors. theta energy: -71.454 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -904.866051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.866051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.981868 (E_RNA) where: Base-Base interactions energy: -616.353 where: short stacking energy: -261.017 Base-Backbone interact. energy: -1.500 local terms energy: -288.129042 where: bonds (distance) C4'-P energy: -55.963 bonds (distance) P-C4' energy: -57.043 flat angles C4'-P-C4' energy: -66.022 flat angles P-C4'-P energy: -34.941 tors. eta vs tors. theta energy: -74.159 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -823.909909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.909909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.729994 (E_RNA) where: Base-Base interactions energy: -558.621 where: short stacking energy: -230.272 Base-Backbone interact. energy: 0.548 local terms energy: -266.656653 where: bonds (distance) C4'-P energy: -50.447 bonds (distance) P-C4' energy: -48.145 flat angles C4'-P-C4' energy: -63.988 flat angles P-C4'-P energy: -37.145 tors. eta vs tors. theta energy: -66.932 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -766.479390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.479390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.414232 (E_RNA) where: Base-Base interactions energy: -523.381 where: short stacking energy: -214.711 Base-Backbone interact. energy: 0.509 local terms energy: -244.542940 where: bonds (distance) C4'-P energy: -52.294 bonds (distance) P-C4' energy: -52.531 flat angles C4'-P-C4' energy: -50.130 flat angles P-C4'-P energy: -35.248 tors. eta vs tors. theta energy: -54.340 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -691.957311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.957311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.006636 (E_RNA) where: Base-Base interactions energy: -458.603 where: short stacking energy: -194.610 Base-Backbone interact. energy: -0.146 local terms energy: -237.257929 where: bonds (distance) C4'-P energy: -50.966 bonds (distance) P-C4' energy: -51.505 flat angles C4'-P-C4' energy: -48.577 flat angles P-C4'-P energy: -33.710 tors. eta vs tors. theta energy: -52.500 Dist. restrs. and SS energy: 4.049 (S_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: 153 Temperature: 0.900000 Total energy: -1077.116799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.116799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.866977 (E_RNA) where: Base-Base interactions energy: -736.911 where: short stacking energy: -307.690 Base-Backbone interact. energy: -2.148 local terms energy: -338.807904 where: bonds (distance) C4'-P energy: -58.028 bonds (distance) P-C4' energy: -64.076 flat angles C4'-P-C4' energy: -73.379 flat angles P-C4'-P energy: -45.353 tors. eta vs tors. theta energy: -97.972 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -1102.924321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.924321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.799710 (E_RNA) where: Base-Base interactions energy: -762.047 where: short stacking energy: -300.595 Base-Backbone interact. energy: -2.261 local terms energy: -339.492040 where: bonds (distance) C4'-P energy: -54.696 bonds (distance) P-C4' energy: -67.526 flat angles C4'-P-C4' energy: -70.515 flat angles P-C4'-P energy: -50.013 tors. eta vs tors. theta energy: -96.742 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -1040.148024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.148024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.749316 (E_RNA) where: Base-Base interactions energy: -705.939 where: short stacking energy: -295.538 Base-Backbone interact. energy: -2.444 local terms energy: -333.366136 where: bonds (distance) C4'-P energy: -58.875 bonds (distance) P-C4' energy: -58.013 flat angles C4'-P-C4' energy: -71.144 flat angles P-C4'-P energy: -52.456 tors. eta vs tors. theta energy: -92.879 Dist. restrs. and SS energy: 1.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -1002.427351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.427351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.252670 (E_RNA) where: Base-Base interactions energy: -684.250 where: short stacking energy: -289.200 Base-Backbone interact. energy: 1.927 local terms energy: -321.929576 where: bonds (distance) C4'-P energy: -63.206 bonds (distance) P-C4' energy: -59.583 flat angles C4'-P-C4' energy: -64.909 flat angles P-C4'-P energy: -53.612 tors. eta vs tors. theta energy: -80.620 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -975.593811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.593811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.105450 (E_RNA) where: Base-Base interactions energy: -673.912 where: short stacking energy: -271.272 Base-Backbone interact. energy: -1.431 local terms energy: -301.762596 where: bonds (distance) C4'-P energy: -58.062 bonds (distance) P-C4' energy: -65.464 flat angles C4'-P-C4' energy: -55.987 flat angles P-C4'-P energy: -41.160 tors. eta vs tors. theta energy: -81.089 Dist. restrs. and SS energy: 1.512 (S_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: -899.539163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.539163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.882272 (E_RNA) where: Base-Base interactions energy: -606.151 where: short stacking energy: -255.481 Base-Backbone interact. energy: -1.714 local terms energy: -293.017287 where: bonds (distance) C4'-P energy: -52.468 bonds (distance) P-C4' energy: -55.629 flat angles C4'-P-C4' energy: -63.235 flat angles P-C4'-P energy: -46.161 tors. eta vs tors. theta energy: -75.524 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -854.611443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.611443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.762513 (E_RNA) where: Base-Base interactions energy: -576.269 where: short stacking energy: -240.111 Base-Backbone interact. energy: 3.332 local terms energy: -282.825114 where: bonds (distance) C4'-P energy: -55.696 bonds (distance) P-C4' energy: -50.575 flat angles C4'-P-C4' energy: -63.238 flat angles P-C4'-P energy: -46.068 tors. eta vs tors. theta energy: -67.247 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -847.314189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.314189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.671542 (E_RNA) where: Base-Base interactions energy: -598.464 where: short stacking energy: -244.271 Base-Backbone interact. energy: -1.537 local terms energy: -248.670314 where: bonds (distance) C4'-P energy: -60.683 bonds (distance) P-C4' energy: -45.210 flat angles C4'-P-C4' energy: -53.147 flat angles P-C4'-P energy: -28.310 tors. eta vs tors. theta energy: -61.320 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -782.115238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.115238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.969041 (E_RNA) where: Base-Base interactions energy: -524.426 where: short stacking energy: -223.207 Base-Backbone interact. energy: -1.474 local terms energy: -257.069104 where: bonds (distance) C4'-P energy: -54.773 bonds (distance) P-C4' energy: -47.731 flat angles C4'-P-C4' energy: -61.739 flat angles P-C4'-P energy: -36.011 tors. eta vs tors. theta energy: -56.814 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -749.112975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.112975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.311070 (E_RNA) where: Base-Base interactions energy: -505.375 where: short stacking energy: -191.666 Base-Backbone interact. energy: -0.926 local terms energy: -244.010632 where: bonds (distance) C4'-P energy: -56.134 bonds (distance) P-C4' energy: -52.655 flat angles C4'-P-C4' energy: -56.754 flat angles P-C4'-P energy: -34.961 tors. eta vs tors. theta energy: -43.506 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -1100.325211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.325211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.355462 (E_RNA) where: Base-Base interactions energy: -765.784 where: short stacking energy: -300.631 Base-Backbone interact. energy: -2.928 local terms energy: -332.643805 where: bonds (distance) C4'-P energy: -67.043 bonds (distance) P-C4' energy: -61.294 flat angles C4'-P-C4' energy: -68.987 flat angles P-C4'-P energy: -46.128 tors. eta vs tors. theta energy: -89.192 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -1068.397514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.397514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.895187 (E_RNA) where: Base-Base interactions energy: -719.129 where: short stacking energy: -306.435 Base-Backbone interact. energy: -1.298 local terms energy: -348.468270 where: bonds (distance) C4'-P energy: -62.398 bonds (distance) P-C4' energy: -65.889 flat angles C4'-P-C4' energy: -71.956 flat angles P-C4'-P energy: -48.123 tors. eta vs tors. theta energy: -100.102 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -1054.571909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.571909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.689552 (E_RNA) where: Base-Base interactions energy: -748.610 where: short stacking energy: -304.613 Base-Backbone interact. energy: -0.301 local terms energy: -306.778716 where: bonds (distance) C4'-P energy: -52.173 bonds (distance) P-C4' energy: -59.164 flat angles C4'-P-C4' energy: -60.422 flat angles P-C4'-P energy: -37.927 tors. eta vs tors. theta energy: -97.092 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -1007.170576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.170576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.064301 (E_RNA) where: Base-Base interactions energy: -687.854 where: short stacking energy: -294.778 Base-Backbone interact. energy: -3.450 local terms energy: -316.760428 where: bonds (distance) C4'-P energy: -58.874 bonds (distance) P-C4' energy: -65.743 flat angles C4'-P-C4' energy: -66.784 flat angles P-C4'-P energy: -38.072 tors. eta vs tors. theta energy: -87.288 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -965.602853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.602853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.486246 (E_RNA) where: Base-Base interactions energy: -656.858 where: short stacking energy: -276.197 Base-Backbone interact. energy: -2.300 local terms energy: -307.328269 where: bonds (distance) C4'-P energy: -62.234 bonds (distance) P-C4' energy: -55.741 flat angles C4'-P-C4' energy: -60.237 flat angles P-C4'-P energy: -39.346 tors. eta vs tors. theta energy: -89.770 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -908.865511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.865511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.453478 (E_RNA) where: Base-Base interactions energy: -625.658 where: short stacking energy: -262.438 Base-Backbone interact. energy: 3.895 local terms energy: -287.689980 where: bonds (distance) C4'-P energy: -56.100 bonds (distance) P-C4' energy: -56.941 flat angles C4'-P-C4' energy: -61.672 flat angles P-C4'-P energy: -40.126 tors. eta vs tors. theta energy: -72.851 Dist. restrs. and SS energy: 0.588 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -823.050439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.050439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.157739 (E_RNA) where: Base-Base interactions energy: -554.837 where: short stacking energy: -236.954 Base-Backbone interact. energy: 0.413 local terms energy: -269.734000 where: bonds (distance) C4'-P energy: -50.852 bonds (distance) P-C4' energy: -50.290 flat angles C4'-P-C4' energy: -62.353 flat angles P-C4'-P energy: -37.944 tors. eta vs tors. theta energy: -68.295 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -903.307048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.307048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.540908 (E_RNA) where: Base-Base interactions energy: -623.003 where: short stacking energy: -243.507 Base-Backbone interact. energy: 0.750 local terms energy: -282.288088 where: bonds (distance) C4'-P energy: -59.843 bonds (distance) P-C4' energy: -52.555 flat angles C4'-P-C4' energy: -63.096 flat angles P-C4'-P energy: -30.685 tors. eta vs tors. theta energy: -76.109 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -764.285756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.285756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.763979 (E_RNA) where: Base-Base interactions energy: -531.548 where: short stacking energy: -194.284 Base-Backbone interact. energy: -1.676 local terms energy: -231.540239 where: bonds (distance) C4'-P energy: -54.838 bonds (distance) P-C4' energy: -47.617 flat angles C4'-P-C4' energy: -58.746 flat angles P-C4'-P energy: -26.652 tors. eta vs tors. theta energy: -43.688 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -756.215448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.215448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.425673 (E_RNA) where: Base-Base interactions energy: -508.369 where: short stacking energy: -195.781 Base-Backbone interact. energy: 0.245 local terms energy: -249.301969 where: bonds (distance) C4'-P energy: -54.619 bonds (distance) P-C4' energy: -54.507 flat angles C4'-P-C4' energy: -52.996 flat angles P-C4'-P energy: -29.258 tors. eta vs tors. theta energy: -57.923 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -1083.544225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.544225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.945627 (E_RNA) where: Base-Base interactions energy: -784.830 where: short stacking energy: -302.526 Base-Backbone interact. energy: -0.413 local terms energy: -300.702660 where: bonds (distance) C4'-P energy: -59.273 bonds (distance) P-C4' energy: -54.342 flat angles C4'-P-C4' energy: -63.656 flat angles P-C4'-P energy: -40.271 tors. eta vs tors. theta energy: -83.160 Dist. restrs. and SS energy: 2.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -1051.314002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.314002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.044780 (E_RNA) where: Base-Base interactions energy: -712.478 where: short stacking energy: -298.801 Base-Backbone interact. energy: -2.531 local terms energy: -337.035639 where: bonds (distance) C4'-P energy: -65.867 bonds (distance) P-C4' energy: -63.506 flat angles C4'-P-C4' energy: -74.396 flat angles P-C4'-P energy: -41.183 tors. eta vs tors. theta energy: -92.084 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -1047.704162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.704162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.279745 (E_RNA) where: Base-Base interactions energy: -710.428 where: short stacking energy: -304.694 Base-Backbone interact. energy: -1.363 local terms energy: -337.489401 where: bonds (distance) C4'-P energy: -68.730 bonds (distance) P-C4' energy: -65.584 flat angles C4'-P-C4' energy: -69.336 flat angles P-C4'-P energy: -40.934 tors. eta vs tors. theta energy: -92.905 Dist. restrs. and SS energy: 1.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -976.905182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.905182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.775022 (E_RNA) where: Base-Base interactions energy: -654.217 where: short stacking energy: -273.833 Base-Backbone interact. energy: -0.435 local terms energy: -323.123351 where: bonds (distance) C4'-P energy: -57.265 bonds (distance) P-C4' energy: -62.896 flat angles C4'-P-C4' energy: -72.267 flat angles P-C4'-P energy: -46.864 tors. eta vs tors. theta energy: -83.832 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -963.447310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.447310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.320309 (E_RNA) where: Base-Base interactions energy: -664.959 where: short stacking energy: -261.673 Base-Backbone interact. energy: -1.842 local terms energy: -298.519764 where: bonds (distance) C4'-P energy: -60.869 bonds (distance) P-C4' energy: -46.379 flat angles C4'-P-C4' energy: -66.039 flat angles P-C4'-P energy: -43.888 tors. eta vs tors. theta energy: -81.344 Dist. restrs. and SS energy: 1.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -897.607924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.607924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.506407 (E_RNA) where: Base-Base interactions energy: -631.492 where: short stacking energy: -254.124 Base-Backbone interact. energy: 1.735 local terms energy: -268.749120 where: bonds (distance) C4'-P energy: -37.562 bonds (distance) P-C4' energy: -62.090 flat angles C4'-P-C4' energy: -59.343 flat angles P-C4'-P energy: -36.447 tors. eta vs tors. theta energy: -73.307 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -851.475169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.475169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.271859 (E_RNA) where: Base-Base interactions energy: -588.132 where: short stacking energy: -239.483 Base-Backbone interact. energy: -0.535 local terms energy: -263.604382 where: bonds (distance) C4'-P energy: -46.872 bonds (distance) P-C4' energy: -54.758 flat angles C4'-P-C4' energy: -65.897 flat angles P-C4'-P energy: -40.356 tors. eta vs tors. theta energy: -55.720 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -765.282978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.282978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.656701 (E_RNA) where: Base-Base interactions energy: -511.516 where: short stacking energy: -212.247 Base-Backbone interact. energy: -0.645 local terms energy: -255.495511 where: bonds (distance) C4'-P energy: -50.976 bonds (distance) P-C4' energy: -59.854 flat angles C4'-P-C4' energy: -59.469 flat angles P-C4'-P energy: -34.663 tors. eta vs tors. theta energy: -50.534 Dist. restrs. and SS energy: 2.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -783.230876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.230876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.420991 (E_RNA) where: Base-Base interactions energy: -542.414 where: short stacking energy: -212.465 Base-Backbone interact. energy: -2.053 local terms energy: -239.954491 where: bonds (distance) C4'-P energy: -59.208 bonds (distance) P-C4' energy: -42.597 flat angles C4'-P-C4' energy: -54.480 flat angles P-C4'-P energy: -34.845 tors. eta vs tors. theta energy: -48.825 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -754.479918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.479918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.405297 (E_RNA) where: Base-Base interactions energy: -507.918 where: short stacking energy: -203.120 Base-Backbone interact. energy: 0.192 local terms energy: -247.678704 where: bonds (distance) C4'-P energy: -43.833 bonds (distance) P-C4' energy: -55.168 flat angles C4'-P-C4' energy: -51.462 flat angles P-C4'-P energy: -40.393 tors. eta vs tors. theta energy: -56.822 Dist. restrs. and SS energy: 0.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -1096.186960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.186960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.285994 (E_RNA) where: Base-Base interactions energy: -747.403 where: short stacking energy: -309.108 Base-Backbone interact. energy: -1.168 local terms energy: -348.715313 where: bonds (distance) C4'-P energy: -62.693 bonds (distance) P-C4' energy: -67.479 flat angles C4'-P-C4' energy: -77.778 flat angles P-C4'-P energy: -41.011 tors. eta vs tors. theta energy: -99.754 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -1066.742799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.742799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.582014 (E_RNA) where: Base-Base interactions energy: -731.496 where: short stacking energy: -292.551 Base-Backbone interact. energy: -3.212 local terms energy: -338.873473 where: bonds (distance) C4'-P energy: -62.678 bonds (distance) P-C4' energy: -64.441 flat angles C4'-P-C4' energy: -77.134 flat angles P-C4'-P energy: -45.146 tors. eta vs tors. theta energy: -89.475 Dist. restrs. and SS energy: 6.839 (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: 7 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -1018.892454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.892454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.118306 (E_RNA) where: Base-Base interactions energy: -699.430 where: short stacking energy: -301.492 Base-Backbone interact. energy: 0.417 local terms energy: -322.104458 where: bonds (distance) C4'-P energy: -57.953 bonds (distance) P-C4' energy: -67.551 flat angles C4'-P-C4' energy: -67.876 flat angles P-C4'-P energy: -37.565 tors. eta vs tors. theta energy: -91.160 Dist. restrs. and SS energy: 2.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -975.785456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.785456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.283448 (E_RNA) where: Base-Base interactions energy: -664.803 where: short stacking energy: -288.138 Base-Backbone interact. energy: -1.757 local terms energy: -309.723936 where: bonds (distance) C4'-P energy: -51.555 bonds (distance) P-C4' energy: -55.671 flat angles C4'-P-C4' energy: -75.210 flat angles P-C4'-P energy: -41.177 tors. eta vs tors. theta energy: -86.112 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 156 Temperature: 1.100000 Total energy: -952.878561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.878561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.759561 (E_RNA) where: Base-Base interactions energy: -639.680 where: short stacking energy: -277.273 Base-Backbone interact. energy: -0.062 local terms energy: -315.017602 where: bonds (distance) C4'-P energy: -61.699 bonds (distance) P-C4' energy: -56.297 flat angles C4'-P-C4' energy: -65.916 flat angles P-C4'-P energy: -43.580 tors. eta vs tors. theta energy: -87.525 Dist. restrs. and SS energy: 1.881 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -883.171617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.171617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.606329 (E_RNA) where: Base-Base interactions energy: -624.543 where: short stacking energy: -251.266 Base-Backbone interact. energy: -0.001 local terms energy: -260.062309 where: bonds (distance) C4'-P energy: -44.038 bonds (distance) P-C4' energy: -51.760 flat angles C4'-P-C4' energy: -58.091 flat angles P-C4'-P energy: -38.903 tors. eta vs tors. theta energy: -67.270 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -903.020211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.020211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.381806 (E_RNA) where: Base-Base interactions energy: -621.441 where: short stacking energy: -254.812 Base-Backbone interact. energy: -0.944 local terms energy: -281.996544 where: bonds (distance) C4'-P energy: -55.016 bonds (distance) P-C4' energy: -53.302 flat angles C4'-P-C4' energy: -61.627 flat angles P-C4'-P energy: -36.393 tors. eta vs tors. theta energy: -75.659 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -787.919963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.919963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.500763 (E_RNA) where: Base-Base interactions energy: -515.557 where: short stacking energy: -215.362 Base-Backbone interact. energy: -0.871 local terms energy: -272.072688 where: bonds (distance) C4'-P energy: -57.931 bonds (distance) P-C4' energy: -55.490 flat angles C4'-P-C4' energy: -64.157 flat angles P-C4'-P energy: -43.080 tors. eta vs tors. theta energy: -51.415 Dist. restrs. and SS energy: 0.581 (S_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: -795.240423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.240423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.852359 (E_RNA) where: Base-Base interactions energy: -529.519 where: short stacking energy: -198.742 Base-Backbone interact. energy: -0.440 local terms energy: -265.893359 where: bonds (distance) C4'-P energy: -43.181 bonds (distance) P-C4' energy: -60.376 flat angles C4'-P-C4' energy: -61.586 flat angles P-C4'-P energy: -47.521 tors. eta vs tors. theta energy: -53.230 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -758.655712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.655712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.782783 (E_RNA) where: Base-Base interactions energy: -537.043 where: short stacking energy: -205.990 Base-Backbone interact. energy: 0.509 local terms energy: -223.248672 where: bonds (distance) C4'-P energy: -52.711 bonds (distance) P-C4' energy: -30.166 flat angles C4'-P-C4' energy: -48.952 flat angles P-C4'-P energy: -37.638 tors. eta vs tors. theta energy: -53.780 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -1112.769209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.769209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.363603 (E_RNA) where: Base-Base interactions energy: -757.624 where: short stacking energy: -326.122 Base-Backbone interact. energy: 0.312 local terms energy: -357.052232 where: bonds (distance) C4'-P energy: -57.895 bonds (distance) P-C4' energy: -58.119 flat angles C4'-P-C4' energy: -77.739 flat angles P-C4'-P energy: -61.248 tors. eta vs tors. theta energy: -102.051 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -1069.146132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.146132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.265867 (E_RNA) where: Base-Base interactions energy: -756.298 where: short stacking energy: -318.571 Base-Backbone interact. energy: -3.777 local terms energy: -315.190517 where: bonds (distance) C4'-P energy: -63.845 bonds (distance) P-C4' energy: -57.644 flat angles C4'-P-C4' energy: -62.755 flat angles P-C4'-P energy: -36.837 tors. eta vs tors. theta energy: -94.110 Dist. restrs. and SS energy: 6.120 (S_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: 157 Temperature: 1.000000 Total energy: -1027.624003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.624003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.237351 (E_RNA) where: Base-Base interactions energy: -684.469 where: short stacking energy: -280.395 Base-Backbone interact. energy: -1.025 local terms energy: -343.743973 where: bonds (distance) C4'-P energy: -70.901 bonds (distance) P-C4' energy: -71.199 flat angles C4'-P-C4' energy: -70.626 flat angles P-C4'-P energy: -43.401 tors. eta vs tors. theta energy: -87.617 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -1005.816945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.816945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.378340 (E_RNA) where: Base-Base interactions energy: -680.335 where: short stacking energy: -286.914 Base-Backbone interact. energy: -1.065 local terms energy: -325.978657 where: bonds (distance) C4'-P energy: -52.565 bonds (distance) P-C4' energy: -68.754 flat angles C4'-P-C4' energy: -69.924 flat angles P-C4'-P energy: -52.038 tors. eta vs tors. theta energy: -82.698 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -951.073837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.073837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.396094 (E_RNA) where: Base-Base interactions energy: -646.581 where: short stacking energy: -264.974 Base-Backbone interact. energy: -1.370 local terms energy: -304.444675 where: bonds (distance) C4'-P energy: -57.766 bonds (distance) P-C4' energy: -53.800 flat angles C4'-P-C4' energy: -62.059 flat angles P-C4'-P energy: -47.731 tors. eta vs tors. theta energy: -83.088 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -903.313226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.313226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.599727 (E_RNA) where: Base-Base interactions energy: -624.454 where: short stacking energy: -237.587 Base-Backbone interact. energy: -0.692 local terms energy: -279.454190 where: bonds (distance) C4'-P energy: -56.940 bonds (distance) P-C4' energy: -58.398 flat angles C4'-P-C4' energy: -54.009 flat angles P-C4'-P energy: -46.080 tors. eta vs tors. theta energy: -64.028 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -864.187248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.187248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.460211 (E_RNA) where: Base-Base interactions energy: -582.171 where: short stacking energy: -234.565 Base-Backbone interact. energy: 0.970 local terms energy: -284.259339 where: bonds (distance) C4'-P energy: -64.282 bonds (distance) P-C4' energy: -50.205 flat angles C4'-P-C4' energy: -56.243 flat angles P-C4'-P energy: -49.160 tors. eta vs tors. theta energy: -64.370 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -802.181466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.181466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.907481 (E_RNA) where: Base-Base interactions energy: -544.826 where: short stacking energy: -214.188 Base-Backbone interact. energy: -0.331 local terms energy: -257.750400 where: bonds (distance) C4'-P energy: -57.706 bonds (distance) P-C4' energy: -50.128 flat angles C4'-P-C4' energy: -54.869 flat angles P-C4'-P energy: -39.348 tors. eta vs tors. theta energy: -55.700 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -754.566013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.566013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.195617 (E_RNA) where: Base-Base interactions energy: -497.415 where: short stacking energy: -189.401 Base-Backbone interact. energy: -1.019 local terms energy: -257.761217 where: bonds (distance) C4'-P energy: -61.256 bonds (distance) P-C4' energy: -56.721 flat angles C4'-P-C4' energy: -59.602 flat angles P-C4'-P energy: -35.422 tors. eta vs tors. theta energy: -44.761 Dist. restrs. and SS energy: 1.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -802.771834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.771834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.612045 (E_RNA) where: Base-Base interactions energy: -550.895 where: short stacking energy: -229.039 Base-Backbone interact. energy: -0.661 local terms energy: -253.055668 where: bonds (distance) C4'-P energy: -58.962 bonds (distance) P-C4' energy: -40.366 flat angles C4'-P-C4' energy: -54.993 flat angles P-C4'-P energy: -37.230 tors. eta vs tors. theta energy: -61.504 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -1074.893637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.893637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.114922 (E_RNA) where: Base-Base interactions energy: -747.010 where: short stacking energy: -301.226 Base-Backbone interact. energy: -0.546 local terms energy: -332.558757 where: bonds (distance) C4'-P energy: -55.714 bonds (distance) P-C4' energy: -64.042 flat angles C4'-P-C4' energy: -70.486 flat angles P-C4'-P energy: -46.626 tors. eta vs tors. theta energy: -95.692 Dist. restrs. and SS energy: 5.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -1085.462622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.462622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.330315 (E_RNA) where: Base-Base interactions energy: -737.621 where: short stacking energy: -323.243 Base-Backbone interact. energy: -1.243 local terms energy: -347.466291 where: bonds (distance) C4'-P energy: -62.153 bonds (distance) P-C4' energy: -58.373 flat angles C4'-P-C4' energy: -76.991 flat angles P-C4'-P energy: -45.013 tors. eta vs tors. theta energy: -104.936 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -1033.083820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.083820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.126123 (E_RNA) where: Base-Base interactions energy: -716.841 where: short stacking energy: -293.442 Base-Backbone interact. energy: -1.678 local terms energy: -315.607094 where: bonds (distance) C4'-P energy: -55.806 bonds (distance) P-C4' energy: -59.378 flat angles C4'-P-C4' energy: -71.231 flat angles P-C4'-P energy: -41.767 tors. eta vs tors. theta energy: -87.426 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -996.545247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.545247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.647154 (E_RNA) where: Base-Base interactions energy: -684.861 where: short stacking energy: -277.642 Base-Backbone interact. energy: 0.577 local terms energy: -313.363343 where: bonds (distance) C4'-P energy: -61.067 bonds (distance) P-C4' energy: -61.639 flat angles C4'-P-C4' energy: -67.403 flat angles P-C4'-P energy: -40.061 tors. eta vs tors. theta energy: -83.193 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -970.614708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.614708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.460336 (E_RNA) where: Base-Base interactions energy: -688.888 where: short stacking energy: -261.161 Base-Backbone interact. energy: 0.718 local terms energy: -283.290113 where: bonds (distance) C4'-P energy: -54.441 bonds (distance) P-C4' energy: -53.373 flat angles C4'-P-C4' energy: -66.661 flat angles P-C4'-P energy: -31.905 tors. eta vs tors. theta energy: -76.911 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -887.652686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.652686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.859723 (E_RNA) where: Base-Base interactions energy: -607.505 where: short stacking energy: -242.592 Base-Backbone interact. energy: -2.260 local terms energy: -279.095213 where: bonds (distance) C4'-P energy: -68.851 bonds (distance) P-C4' energy: -43.301 flat angles C4'-P-C4' energy: -54.528 flat angles P-C4'-P energy: -48.026 tors. eta vs tors. theta energy: -64.390 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -889.170714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.170714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.819075 (E_RNA) where: Base-Base interactions energy: -593.691 where: short stacking energy: -238.110 Base-Backbone interact. energy: -0.879 local terms energy: -296.248567 where: bonds (distance) C4'-P energy: -51.195 bonds (distance) P-C4' energy: -62.009 flat angles C4'-P-C4' energy: -70.443 flat angles P-C4'-P energy: -40.550 tors. eta vs tors. theta energy: -72.052 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -784.483658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.483658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.913744 (E_RNA) where: Base-Base interactions energy: -520.036 where: short stacking energy: -216.530 Base-Backbone interact. energy: -1.923 local terms energy: -262.954345 where: bonds (distance) C4'-P energy: -57.616 bonds (distance) P-C4' energy: -50.816 flat angles C4'-P-C4' energy: -62.617 flat angles P-C4'-P energy: -39.444 tors. eta vs tors. theta energy: -52.462 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -811.205477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.205477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.533574 (E_RNA) where: Base-Base interactions energy: -556.970 where: short stacking energy: -225.918 Base-Backbone interact. energy: 3.403 local terms energy: -257.966104 where: bonds (distance) C4'-P energy: -53.060 bonds (distance) P-C4' energy: -55.061 flat angles C4'-P-C4' energy: -60.794 flat angles P-C4'-P energy: -29.310 tors. eta vs tors. theta energy: -59.741 Dist. restrs. and SS energy: 0.328 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -772.893363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.893363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.189292 (E_RNA) where: Base-Base interactions energy: -521.925 where: short stacking energy: -218.004 Base-Backbone interact. energy: -0.766 local terms energy: -251.498358 where: bonds (distance) C4'-P energy: -44.569 bonds (distance) P-C4' energy: -45.043 flat angles C4'-P-C4' energy: -62.147 flat angles P-C4'-P energy: -41.559 tors. eta vs tors. theta energy: -58.180 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -1083.190693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.190693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.134235 (E_RNA) where: Base-Base interactions energy: -751.787 where: short stacking energy: -303.964 Base-Backbone interact. energy: 0.372 local terms energy: -332.719828 where: bonds (distance) C4'-P energy: -65.572 bonds (distance) P-C4' energy: -55.676 flat angles C4'-P-C4' energy: -70.816 flat angles P-C4'-P energy: -43.575 tors. eta vs tors. theta energy: -97.081 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -1051.611895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.611895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.167952 (E_RNA) where: Base-Base interactions energy: -722.246 where: short stacking energy: -298.105 Base-Backbone interact. energy: -1.632 local terms energy: -329.289830 where: bonds (distance) C4'-P energy: -56.309 bonds (distance) P-C4' energy: -63.654 flat angles C4'-P-C4' energy: -68.877 flat angles P-C4'-P energy: -47.821 tors. eta vs tors. theta energy: -92.629 Dist. restrs. and SS energy: 1.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -1045.185380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.185380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.633160 (E_RNA) where: Base-Base interactions energy: -722.431 where: short stacking energy: -299.411 Base-Backbone interact. energy: -1.079 local terms energy: -323.123582 where: bonds (distance) C4'-P energy: -56.209 bonds (distance) P-C4' energy: -63.718 flat angles C4'-P-C4' energy: -62.510 flat angles P-C4'-P energy: -45.354 tors. eta vs tors. theta energy: -95.333 Dist. restrs. and SS energy: 1.448 (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: 7 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -1005.324068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.324068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.665912 (E_RNA) where: Base-Base interactions energy: -688.020 where: short stacking energy: -284.190 Base-Backbone interact. energy: -0.114 local terms energy: -318.532428 where: bonds (distance) C4'-P energy: -58.669 bonds (distance) P-C4' energy: -57.840 flat angles C4'-P-C4' energy: -66.206 flat angles P-C4'-P energy: -40.859 tors. eta vs tors. theta energy: -94.958 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -935.635578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.635578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.422599 (E_RNA) where: Base-Base interactions energy: -626.612 where: short stacking energy: -239.261 Base-Backbone interact. energy: -1.443 local terms energy: -308.367649 where: bonds (distance) C4'-P energy: -55.256 bonds (distance) P-C4' energy: -63.945 flat angles C4'-P-C4' energy: -70.117 flat angles P-C4'-P energy: -40.615 tors. eta vs tors. theta energy: -78.435 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -929.716540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.716540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.012988 (E_RNA) where: Base-Base interactions energy: -638.056 where: short stacking energy: -277.147 Base-Backbone interact. energy: -0.508 local terms energy: -292.448480 where: bonds (distance) C4'-P energy: -48.194 bonds (distance) P-C4' energy: -50.858 flat angles C4'-P-C4' energy: -69.808 flat angles P-C4'-P energy: -46.876 tors. eta vs tors. theta energy: -76.713 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -870.977325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.977325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.932290 (E_RNA) where: Base-Base interactions energy: -589.820 where: short stacking energy: -230.101 Base-Backbone interact. energy: 0.633 local terms energy: -282.745975 where: bonds (distance) C4'-P energy: -51.563 bonds (distance) P-C4' energy: -47.347 flat angles C4'-P-C4' energy: -64.144 flat angles P-C4'-P energy: -43.280 tors. eta vs tors. theta energy: -76.411 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -798.759619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.759619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.024379 (E_RNA) where: Base-Base interactions energy: -543.312 where: short stacking energy: -206.071 Base-Backbone interact. energy: -0.505 local terms energy: -256.207718 where: bonds (distance) C4'-P energy: -54.805 bonds (distance) P-C4' energy: -49.864 flat angles C4'-P-C4' energy: -53.846 flat angles P-C4'-P energy: -45.702 tors. eta vs tors. theta energy: -51.989 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -825.310851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.310851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.160759 (E_RNA) where: Base-Base interactions energy: -560.208 where: short stacking energy: -228.092 Base-Backbone interact. energy: -1.137 local terms energy: -264.815847 where: bonds (distance) C4'-P energy: -55.629 bonds (distance) P-C4' energy: -59.022 flat angles C4'-P-C4' energy: -48.964 flat angles P-C4'-P energy: -38.147 tors. eta vs tors. theta energy: -63.053 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -745.092202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.092202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.686546 (E_RNA) where: Base-Base interactions energy: -507.476 where: short stacking energy: -204.416 Base-Backbone interact. energy: -1.273 local terms energy: -236.937954 where: bonds (distance) C4'-P energy: -46.236 bonds (distance) P-C4' energy: -52.554 flat angles C4'-P-C4' energy: -53.934 flat angles P-C4'-P energy: -26.789 tors. eta vs tors. theta energy: -57.425 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -1082.004112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.004112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.561314 (E_RNA) where: Base-Base interactions energy: -738.664 where: short stacking energy: -315.544 Base-Backbone interact. energy: -1.722 local terms energy: -343.174861 where: bonds (distance) C4'-P energy: -64.327 bonds (distance) P-C4' energy: -68.119 flat angles C4'-P-C4' energy: -68.816 flat angles P-C4'-P energy: -47.503 tors. eta vs tors. theta energy: -94.410 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -1074.970913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.970913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.933540 (E_RNA) where: Base-Base interactions energy: -729.978 where: short stacking energy: -298.128 Base-Backbone interact. energy: -1.313 local terms energy: -344.642542 where: bonds (distance) C4'-P energy: -68.653 bonds (distance) P-C4' energy: -64.621 flat angles C4'-P-C4' energy: -75.397 flat angles P-C4'-P energy: -52.024 tors. eta vs tors. theta energy: -83.946 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -1058.256964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.256964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.637290 (E_RNA) where: Base-Base interactions energy: -717.866 where: short stacking energy: -303.081 Base-Backbone interact. energy: -2.377 local terms energy: -339.393734 where: bonds (distance) C4'-P energy: -67.675 bonds (distance) P-C4' energy: -70.135 flat angles C4'-P-C4' energy: -69.008 flat angles P-C4'-P energy: -43.106 tors. eta vs tors. theta energy: -89.470 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -1019.689829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.689829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.555824 (E_RNA) where: Base-Base interactions energy: -707.062 where: short stacking energy: -321.784 Base-Backbone interact. energy: -1.055 local terms energy: -312.438126 where: bonds (distance) C4'-P energy: -42.583 bonds (distance) P-C4' energy: -55.356 flat angles C4'-P-C4' energy: -74.480 flat angles P-C4'-P energy: -44.917 tors. eta vs tors. theta energy: -95.102 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -942.505727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.505727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.939545 (E_RNA) where: Base-Base interactions energy: -649.248 where: short stacking energy: -268.873 Base-Backbone interact. energy: -0.253 local terms energy: -294.437940 where: bonds (distance) C4'-P energy: -60.502 bonds (distance) P-C4' energy: -61.085 flat angles C4'-P-C4' energy: -56.860 flat angles P-C4'-P energy: -40.767 tors. eta vs tors. theta energy: -75.224 Dist. restrs. and SS energy: 1.434 (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: 5 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -948.080023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.080023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.882531 (E_RNA) where: Base-Base interactions energy: -643.218 where: short stacking energy: -257.610 Base-Backbone interact. energy: -2.062 local terms energy: -303.603448 where: bonds (distance) C4'-P energy: -49.148 bonds (distance) P-C4' energy: -66.231 flat angles C4'-P-C4' energy: -66.925 flat angles P-C4'-P energy: -42.044 tors. eta vs tors. theta energy: -79.256 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -897.945644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.945644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.635031 (E_RNA) where: Base-Base interactions energy: -626.892 where: short stacking energy: -246.020 Base-Backbone interact. energy: -1.585 local terms energy: -270.157493 where: bonds (distance) C4'-P energy: -53.730 bonds (distance) P-C4' energy: -44.877 flat angles C4'-P-C4' energy: -55.589 flat angles P-C4'-P energy: -43.953 tors. eta vs tors. theta energy: -72.009 Dist. restrs. and SS energy: 0.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -852.280371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.280371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.911375 (E_RNA) where: Base-Base interactions energy: -593.035 where: short stacking energy: -231.383 Base-Backbone interact. energy: 0.127 local terms energy: -260.003117 where: bonds (distance) C4'-P energy: -52.920 bonds (distance) P-C4' energy: -55.231 flat angles C4'-P-C4' energy: -52.901 flat angles P-C4'-P energy: -31.942 tors. eta vs tors. theta energy: -67.009 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -779.279049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.279049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.919949 (E_RNA) where: Base-Base interactions energy: -547.198 where: short stacking energy: -209.149 Base-Backbone interact. energy: 0.339 local terms energy: -234.061151 where: bonds (distance) C4'-P energy: -47.720 bonds (distance) P-C4' energy: -48.685 flat angles C4'-P-C4' energy: -56.601 flat angles P-C4'-P energy: -32.494 tors. eta vs tors. theta energy: -48.561 Dist. restrs. and SS energy: 1.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -757.803371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.803371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.638703 (E_RNA) where: Base-Base interactions energy: -510.124 where: short stacking energy: -207.702 Base-Backbone interact. energy: 1.002 local terms energy: -249.515953 where: bonds (distance) C4'-P energy: -61.810 bonds (distance) P-C4' energy: -48.432 flat angles C4'-P-C4' energy: -66.009 flat angles P-C4'-P energy: -32.358 tors. eta vs tors. theta energy: -40.907 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -1102.718182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.718182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.423269 (E_RNA) where: Base-Base interactions energy: -737.498 where: short stacking energy: -316.416 Base-Backbone interact. energy: -1.097 local terms energy: -364.828867 where: bonds (distance) C4'-P energy: -66.713 bonds (distance) P-C4' energy: -72.640 flat angles C4'-P-C4' energy: -77.930 flat angles P-C4'-P energy: -51.548 tors. eta vs tors. theta energy: -95.998 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -1071.713895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.713895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.004942 (E_RNA) where: Base-Base interactions energy: -726.985 where: short stacking energy: -305.257 Base-Backbone interact. energy: -1.757 local terms energy: -345.263068 where: bonds (distance) C4'-P energy: -64.559 bonds (distance) P-C4' energy: -64.917 flat angles C4'-P-C4' energy: -76.645 flat angles P-C4'-P energy: -46.901 tors. eta vs tors. theta energy: -92.241 Dist. restrs. and SS energy: 2.291 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -1037.369925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.369925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.640970 (E_RNA) where: Base-Base interactions energy: -713.695 where: short stacking energy: -286.482 Base-Backbone interact. energy: -2.805 local terms energy: -322.141123 where: bonds (distance) C4'-P energy: -62.597 bonds (distance) P-C4' energy: -60.550 flat angles C4'-P-C4' energy: -73.993 flat angles P-C4'-P energy: -43.225 tors. eta vs tors. theta energy: -81.775 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -1013.272730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.272730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.125040 (E_RNA) where: Base-Base interactions energy: -691.275 where: short stacking energy: -285.205 Base-Backbone interact. energy: -0.732 local terms energy: -322.117571 where: bonds (distance) C4'-P energy: -59.374 bonds (distance) P-C4' energy: -62.416 flat angles C4'-P-C4' energy: -65.054 flat angles P-C4'-P energy: -50.013 tors. eta vs tors. theta energy: -85.260 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -938.116646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.116646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.442663 (E_RNA) where: Base-Base interactions energy: -642.692 where: short stacking energy: -266.771 Base-Backbone interact. energy: -0.281 local terms energy: -295.469332 where: bonds (distance) C4'-P energy: -55.988 bonds (distance) P-C4' energy: -63.980 flat angles C4'-P-C4' energy: -61.450 flat angles P-C4'-P energy: -38.243 tors. eta vs tors. theta energy: -75.807 Dist. restrs. and SS energy: 0.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -874.550247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.550247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.655880 (E_RNA) where: Base-Base interactions energy: -574.550 where: short stacking energy: -238.306 Base-Backbone interact. energy: -0.830 local terms energy: -299.275000 where: bonds (distance) C4'-P energy: -59.537 bonds (distance) P-C4' energy: -62.355 flat angles C4'-P-C4' energy: -62.173 flat angles P-C4'-P energy: -45.914 tors. eta vs tors. theta energy: -69.296 Dist. restrs. and SS energy: 0.106 (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: 5 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -920.300323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.300323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.132569 (E_RNA) where: Base-Base interactions energy: -635.604 where: short stacking energy: -282.842 Base-Backbone interact. energy: -0.815 local terms energy: -284.713194 where: bonds (distance) C4'-P energy: -53.043 bonds (distance) P-C4' energy: -54.251 flat angles C4'-P-C4' energy: -58.528 flat angles P-C4'-P energy: -41.892 tors. eta vs tors. theta energy: -76.999 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -841.805884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.805884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.163016 (E_RNA) where: Base-Base interactions energy: -577.932 where: short stacking energy: -228.233 Base-Backbone interact. energy: -0.972 local terms energy: -265.258441 where: bonds (distance) C4'-P energy: -44.777 bonds (distance) P-C4' energy: -58.130 flat angles C4'-P-C4' energy: -57.021 flat angles P-C4'-P energy: -39.909 tors. eta vs tors. theta energy: -65.422 Dist. restrs. and SS energy: 2.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -762.076543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.076543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.848610 (E_RNA) where: Base-Base interactions energy: -510.634 where: short stacking energy: -200.691 Base-Backbone interact. energy: 2.429 local terms energy: -254.643597 where: bonds (distance) C4'-P energy: -61.063 bonds (distance) P-C4' energy: -50.214 flat angles C4'-P-C4' energy: -58.336 flat angles P-C4'-P energy: -32.859 tors. eta vs tors. theta energy: -52.172 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -766.622178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.622178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.469641 (E_RNA) where: Base-Base interactions energy: -538.769 where: short stacking energy: -192.043 Base-Backbone interact. energy: -0.636 local terms energy: -228.064426 where: bonds (distance) C4'-P energy: -48.293 bonds (distance) P-C4' energy: -47.423 flat angles C4'-P-C4' energy: -50.227 flat angles P-C4'-P energy: -34.810 tors. eta vs tors. theta energy: -47.310 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -1082.910848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.910848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.056120 (E_RNA) where: Base-Base interactions energy: -757.402 where: short stacking energy: -309.390 Base-Backbone interact. energy: -2.093 local terms energy: -325.561677 where: bonds (distance) C4'-P energy: -56.455 bonds (distance) P-C4' energy: -59.767 flat angles C4'-P-C4' energy: -67.421 flat angles P-C4'-P energy: -50.051 tors. eta vs tors. theta energy: -91.867 Dist. restrs. and SS energy: 2.145 (S_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: 162 Temperature: 0.950000 Total energy: -1074.024591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.024591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.336808 (E_RNA) where: Base-Base interactions energy: -763.944 where: short stacking energy: -304.920 Base-Backbone interact. energy: -1.834 local terms energy: -309.558431 where: bonds (distance) C4'-P energy: -55.494 bonds (distance) P-C4' energy: -61.618 flat angles C4'-P-C4' energy: -68.936 flat angles P-C4'-P energy: -41.814 tors. eta vs tors. theta energy: -81.695 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -1055.705905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.705905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.830289 (E_RNA) where: Base-Base interactions energy: -734.869 where: short stacking energy: -311.041 Base-Backbone interact. energy: -0.557 local terms energy: -322.403893 where: bonds (distance) C4'-P energy: -49.627 bonds (distance) P-C4' energy: -62.674 flat angles C4'-P-C4' energy: -60.416 flat angles P-C4'-P energy: -53.087 tors. eta vs tors. theta energy: -96.600 Dist. restrs. and SS energy: 2.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -968.709956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.709956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.049234 (E_RNA) where: Base-Base interactions energy: -656.263 where: short stacking energy: -257.650 Base-Backbone interact. energy: -1.281 local terms energy: -311.504947 where: bonds (distance) C4'-P energy: -57.316 bonds (distance) P-C4' energy: -65.377 flat angles C4'-P-C4' energy: -61.154 flat angles P-C4'-P energy: -48.620 tors. eta vs tors. theta energy: -79.038 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -963.387507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.387507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.583766 (E_RNA) where: Base-Base interactions energy: -648.029 where: short stacking energy: -271.720 Base-Backbone interact. energy: -0.655 local terms energy: -314.899074 where: bonds (distance) C4'-P energy: -60.533 bonds (distance) P-C4' energy: -61.172 flat angles C4'-P-C4' energy: -63.245 flat angles P-C4'-P energy: -44.249 tors. eta vs tors. theta energy: -85.700 Dist. restrs. and SS energy: 0.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -862.918027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.918027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.890150 (E_RNA) where: Base-Base interactions energy: -589.064 where: short stacking energy: -240.397 Base-Backbone interact. energy: 0.804 local terms energy: -276.629972 where: bonds (distance) C4'-P energy: -46.378 bonds (distance) P-C4' energy: -59.494 flat angles C4'-P-C4' energy: -62.053 flat angles P-C4'-P energy: -40.355 tors. eta vs tors. theta energy: -68.350 Dist. restrs. and SS energy: 1.972 (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: 5 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -870.016065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.016065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.252088 (E_RNA) where: Base-Base interactions energy: -597.410 where: short stacking energy: -240.603 Base-Backbone interact. energy: 0.900 local terms energy: -274.742107 where: bonds (distance) C4'-P energy: -55.791 bonds (distance) P-C4' energy: -43.479 flat angles C4'-P-C4' energy: -58.878 flat angles P-C4'-P energy: -48.511 tors. eta vs tors. theta energy: -68.084 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -807.197375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.197375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.119287 (E_RNA) where: Base-Base interactions energy: -550.473 where: short stacking energy: -227.041 Base-Backbone interact. energy: 0.093 local terms energy: -257.739165 where: bonds (distance) C4'-P energy: -45.087 bonds (distance) P-C4' energy: -62.037 flat angles C4'-P-C4' energy: -55.328 flat angles P-C4'-P energy: -37.222 tors. eta vs tors. theta energy: -58.065 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -765.192701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.192701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.521193 (E_RNA) where: Base-Base interactions energy: -530.266 where: short stacking energy: -208.602 Base-Backbone interact. energy: -0.970 local terms energy: -237.285794 where: bonds (distance) C4'-P energy: -44.479 bonds (distance) P-C4' energy: -51.680 flat angles C4'-P-C4' energy: -57.762 flat angles P-C4'-P energy: -30.629 tors. eta vs tors. theta energy: -52.736 Dist. restrs. and SS energy: 3.328 (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: 10 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -735.983029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.983029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.124674 (E_RNA) where: Base-Base interactions energy: -486.292 where: short stacking energy: -208.222 Base-Backbone interact. energy: -0.578 local terms energy: -256.254822 where: bonds (distance) C4'-P energy: -56.025 bonds (distance) P-C4' energy: -52.371 flat angles C4'-P-C4' energy: -69.289 flat angles P-C4'-P energy: -28.567 tors. eta vs tors. theta energy: -50.002 Dist. restrs. and SS energy: 7.142 (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: 6 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -1099.382891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.382891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.900841 (E_RNA) where: Base-Base interactions energy: -750.647 where: short stacking energy: -326.285 Base-Backbone interact. energy: 0.077 local terms energy: -350.330469 where: bonds (distance) C4'-P energy: -68.554 bonds (distance) P-C4' energy: -59.545 flat angles C4'-P-C4' energy: -77.738 flat angles P-C4'-P energy: -46.912 tors. eta vs tors. theta energy: -97.582 Dist. restrs. and SS energy: 1.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -1088.341849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.341849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.353449 (E_RNA) where: Base-Base interactions energy: -746.709 where: short stacking energy: -303.427 Base-Backbone interact. energy: -0.876 local terms energy: -341.768932 where: bonds (distance) C4'-P energy: -64.139 bonds (distance) P-C4' energy: -65.315 flat angles C4'-P-C4' energy: -69.252 flat angles P-C4'-P energy: -44.717 tors. eta vs tors. theta energy: -98.344 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -1052.913409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.913409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.498760 (E_RNA) where: Base-Base interactions energy: -725.448 where: short stacking energy: -300.174 Base-Backbone interact. energy: 2.319 local terms energy: -330.369705 where: bonds (distance) C4'-P energy: -60.486 bonds (distance) P-C4' energy: -67.452 flat angles C4'-P-C4' energy: -69.377 flat angles P-C4'-P energy: -47.605 tors. eta vs tors. theta energy: -85.449 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -978.887736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.887736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.805381 (E_RNA) where: Base-Base interactions energy: -685.858 where: short stacking energy: -271.009 Base-Backbone interact. energy: -1.790 local terms energy: -292.157706 where: bonds (distance) C4'-P energy: -52.649 bonds (distance) P-C4' energy: -53.914 flat angles C4'-P-C4' energy: -67.579 flat angles P-C4'-P energy: -41.714 tors. eta vs tors. theta energy: -76.302 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -946.398937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.398937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.095957 (E_RNA) where: Base-Base interactions energy: -636.679 where: short stacking energy: -253.708 Base-Backbone interact. energy: 0.345 local terms energy: -310.761197 where: bonds (distance) C4'-P energy: -66.652 bonds (distance) P-C4' energy: -72.671 flat angles C4'-P-C4' energy: -65.172 flat angles P-C4'-P energy: -38.670 tors. eta vs tors. theta energy: -67.596 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -937.500556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.500556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.003930 (E_RNA) where: Base-Base interactions energy: -645.255 where: short stacking energy: -257.508 Base-Backbone interact. energy: -2.510 local terms energy: -291.239292 where: bonds (distance) C4'-P energy: -41.605 bonds (distance) P-C4' energy: -60.286 flat angles C4'-P-C4' energy: -68.936 flat angles P-C4'-P energy: -40.517 tors. eta vs tors. theta energy: -79.895 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -845.208578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.208578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.547523 (E_RNA) where: Base-Base interactions energy: -588.507 where: short stacking energy: -241.604 Base-Backbone interact. energy: -0.357 local terms energy: -256.683953 where: bonds (distance) C4'-P energy: -51.915 bonds (distance) P-C4' energy: -51.655 flat angles C4'-P-C4' energy: -60.621 flat angles P-C4'-P energy: -20.117 tors. eta vs tors. theta energy: -72.376 Dist. restrs. and SS energy: 0.339 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -834.859452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.859452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.943874 (E_RNA) where: Base-Base interactions energy: -583.113 where: short stacking energy: -226.666 Base-Backbone interact. energy: -0.865 local terms energy: -251.965208 where: bonds (distance) C4'-P energy: -54.912 bonds (distance) P-C4' energy: -48.656 flat angles C4'-P-C4' energy: -55.390 flat angles P-C4'-P energy: -29.450 tors. eta vs tors. theta energy: -63.557 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -822.981327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.981327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.491472 (E_RNA) where: Base-Base interactions energy: -577.766 where: short stacking energy: -226.665 Base-Backbone interact. energy: -2.226 local terms energy: -243.498951 where: bonds (distance) C4'-P energy: -50.778 bonds (distance) P-C4' energy: -48.653 flat angles C4'-P-C4' energy: -47.204 flat angles P-C4'-P energy: -35.422 tors. eta vs tors. theta energy: -61.443 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -715.849007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.849007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.063685 (E_RNA) where: Base-Base interactions energy: -482.647 where: short stacking energy: -183.602 Base-Backbone interact. energy: -0.485 local terms energy: -233.931638 where: bonds (distance) C4'-P energy: -60.152 bonds (distance) P-C4' energy: -40.590 flat angles C4'-P-C4' energy: -61.652 flat angles P-C4'-P energy: -29.689 tors. eta vs tors. theta energy: -41.849 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -1105.952427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.952427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.229982 (E_RNA) where: Base-Base interactions energy: -760.454 where: short stacking energy: -306.396 Base-Backbone interact. energy: -0.675 local terms energy: -346.101583 where: bonds (distance) C4'-P energy: -61.872 bonds (distance) P-C4' energy: -55.040 flat angles C4'-P-C4' energy: -77.731 flat angles P-C4'-P energy: -51.878 tors. eta vs tors. theta energy: -99.580 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -1081.875427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.875427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.593626 (E_RNA) where: Base-Base interactions energy: -729.060 where: short stacking energy: -305.869 Base-Backbone interact. energy: -1.994 local terms energy: -351.539761 where: bonds (distance) C4'-P energy: -66.775 bonds (distance) P-C4' energy: -66.868 flat angles C4'-P-C4' energy: -74.829 flat angles P-C4'-P energy: -48.242 tors. eta vs tors. theta energy: -94.826 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -1015.372938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.372938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.031439 (E_RNA) where: Base-Base interactions energy: -703.143 where: short stacking energy: -299.883 Base-Backbone interact. energy: -2.283 local terms energy: -310.605429 where: bonds (distance) C4'-P energy: -54.507 bonds (distance) P-C4' energy: -62.868 flat angles C4'-P-C4' energy: -67.355 flat angles P-C4'-P energy: -38.083 tors. eta vs tors. theta energy: -87.793 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -1045.500969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.500969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.540698 (E_RNA) where: Base-Base interactions energy: -711.923 where: short stacking energy: -294.981 Base-Backbone interact. energy: -0.581 local terms energy: -334.036079 where: bonds (distance) C4'-P energy: -56.089 bonds (distance) P-C4' energy: -60.480 flat angles C4'-P-C4' energy: -69.323 flat angles P-C4'-P energy: -47.909 tors. eta vs tors. theta energy: -100.235 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -935.434287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.434287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.466834 (E_RNA) where: Base-Base interactions energy: -646.277 where: short stacking energy: -275.128 Base-Backbone interact. energy: -0.341 local terms energy: -289.848873 where: bonds (distance) C4'-P energy: -51.173 bonds (distance) P-C4' energy: -52.243 flat angles C4'-P-C4' energy: -64.557 flat angles P-C4'-P energy: -39.960 tors. eta vs tors. theta energy: -81.916 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -908.653377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.653377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.770591 (E_RNA) where: Base-Base interactions energy: -619.997 where: short stacking energy: -253.272 Base-Backbone interact. energy: -0.767 local terms energy: -289.005855 where: bonds (distance) C4'-P energy: -52.570 bonds (distance) P-C4' energy: -56.955 flat angles C4'-P-C4' energy: -62.957 flat angles P-C4'-P energy: -45.325 tors. eta vs tors. theta energy: -71.199 Dist. restrs. and SS energy: 1.117 (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: 2 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -876.227553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.227553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.323724 (E_RNA) where: Base-Base interactions energy: -597.859 where: short stacking energy: -242.260 Base-Backbone interact. energy: -0.654 local terms energy: -278.811044 where: bonds (distance) C4'-P energy: -60.178 bonds (distance) P-C4' energy: -50.715 flat angles C4'-P-C4' energy: -48.261 flat angles P-C4'-P energy: -49.234 tors. eta vs tors. theta energy: -70.423 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -798.265693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.265693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.705018 (E_RNA) where: Base-Base interactions energy: -546.318 where: short stacking energy: -206.489 Base-Backbone interact. energy: -1.214 local terms energy: -252.172875 where: bonds (distance) C4'-P energy: -41.886 bonds (distance) P-C4' energy: -54.172 flat angles C4'-P-C4' energy: -61.670 flat angles P-C4'-P energy: -35.503 tors. eta vs tors. theta energy: -58.943 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -835.265059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.265059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.490622 (E_RNA) where: Base-Base interactions energy: -574.239 where: short stacking energy: -216.827 Base-Backbone interact. energy: -0.152 local terms energy: -262.099898 where: bonds (distance) C4'-P energy: -40.848 bonds (distance) P-C4' energy: -54.464 flat angles C4'-P-C4' energy: -63.792 flat angles P-C4'-P energy: -30.855 tors. eta vs tors. theta energy: -72.141 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -718.380833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.380833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.061737 (E_RNA) where: Base-Base interactions energy: -494.780 where: short stacking energy: -193.807 Base-Backbone interact. energy: 2.194 local terms energy: -227.475539 where: bonds (distance) C4'-P energy: -47.101 bonds (distance) P-C4' energy: -53.264 flat angles C4'-P-C4' energy: -49.441 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -54.543 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -1103.767552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.767552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.698562 (E_RNA) where: Base-Base interactions energy: -753.495 where: short stacking energy: -304.698 Base-Backbone interact. energy: 0.405 local terms energy: -351.609264 where: bonds (distance) C4'-P energy: -62.444 bonds (distance) P-C4' energy: -69.476 flat angles C4'-P-C4' energy: -69.533 flat angles P-C4'-P energy: -48.999 tors. eta vs tors. theta energy: -101.158 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -1078.610782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.610782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.195391 (E_RNA) where: Base-Base interactions energy: -738.340 where: short stacking energy: -315.368 Base-Backbone interact. energy: -0.658 local terms energy: -340.196968 where: bonds (distance) C4'-P energy: -60.926 bonds (distance) P-C4' energy: -56.465 flat angles C4'-P-C4' energy: -73.049 flat angles P-C4'-P energy: -48.279 tors. eta vs tors. theta energy: -101.479 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -1026.160619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.160619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.511367 (E_RNA) where: Base-Base interactions energy: -704.992 where: short stacking energy: -285.730 Base-Backbone interact. energy: -0.226 local terms energy: -321.293326 where: bonds (distance) C4'-P energy: -59.231 bonds (distance) P-C4' energy: -60.621 flat angles C4'-P-C4' energy: -72.575 flat angles P-C4'-P energy: -44.577 tors. eta vs tors. theta energy: -84.289 Dist. restrs. and SS energy: 0.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -1050.944942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.944942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.317457 (E_RNA) where: Base-Base interactions energy: -731.373 where: short stacking energy: -311.500 Base-Backbone interact. energy: -0.376 local terms energy: -320.568275 where: bonds (distance) C4'-P energy: -58.916 bonds (distance) P-C4' energy: -59.971 flat angles C4'-P-C4' energy: -71.800 flat angles P-C4'-P energy: -31.558 tors. eta vs tors. theta energy: -98.323 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -955.180283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.180283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.770450 (E_RNA) where: Base-Base interactions energy: -656.234 where: short stacking energy: -279.965 Base-Backbone interact. energy: -1.108 local terms energy: -299.429188 where: bonds (distance) C4'-P energy: -51.304 bonds (distance) P-C4' energy: -64.790 flat angles C4'-P-C4' energy: -58.892 flat angles P-C4'-P energy: -36.795 tors. eta vs tors. theta energy: -87.648 Dist. restrs. and SS energy: 1.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -903.959215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.959215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.056302 (E_RNA) where: Base-Base interactions energy: -610.825 where: short stacking energy: -253.654 Base-Backbone interact. energy: 0.145 local terms energy: -295.375598 where: bonds (distance) C4'-P energy: -52.304 bonds (distance) P-C4' energy: -65.988 flat angles C4'-P-C4' energy: -64.654 flat angles P-C4'-P energy: -36.108 tors. eta vs tors. theta energy: -76.321 Dist. restrs. and SS energy: 2.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -886.998556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.998556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.725233 (E_RNA) where: Base-Base interactions energy: -605.732 where: short stacking energy: -240.758 Base-Backbone interact. energy: -1.115 local terms energy: -280.878355 where: bonds (distance) C4'-P energy: -35.892 bonds (distance) P-C4' energy: -58.357 flat angles C4'-P-C4' energy: -64.773 flat angles P-C4'-P energy: -47.570 tors. eta vs tors. theta energy: -74.287 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -807.687238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.687238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.135551 (E_RNA) where: Base-Base interactions energy: -550.980 where: short stacking energy: -221.656 Base-Backbone interact. energy: -0.713 local terms energy: -257.442729 where: bonds (distance) C4'-P energy: -43.308 bonds (distance) P-C4' energy: -43.275 flat angles C4'-P-C4' energy: -69.787 flat angles P-C4'-P energy: -45.655 tors. eta vs tors. theta energy: -55.417 Dist. restrs. and SS energy: 1.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -794.122669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.122669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.685654 (E_RNA) where: Base-Base interactions energy: -530.666 where: short stacking energy: -211.776 Base-Backbone interact. energy: 0.026 local terms energy: -265.045681 where: bonds (distance) C4'-P energy: -50.702 bonds (distance) P-C4' energy: -59.424 flat angles C4'-P-C4' energy: -53.373 flat angles P-C4'-P energy: -40.431 tors. eta vs tors. theta energy: -61.116 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -768.532003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.532003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.514449 (E_RNA) where: Base-Base interactions energy: -507.392 where: short stacking energy: -211.121 Base-Backbone interact. energy: -0.354 local terms energy: -261.768783 where: bonds (distance) C4'-P energy: -52.796 bonds (distance) P-C4' energy: -48.011 flat angles C4'-P-C4' energy: -58.020 flat angles P-C4'-P energy: -45.094 tors. eta vs tors. theta energy: -57.848 Dist. restrs. and SS energy: 0.982 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -1087.843784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.843784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.103606 (E_RNA) where: Base-Base interactions energy: -755.384 where: short stacking energy: -302.739 Base-Backbone interact. energy: 0.096 local terms energy: -333.815211 where: bonds (distance) C4'-P energy: -68.663 bonds (distance) P-C4' energy: -61.956 flat angles C4'-P-C4' energy: -71.100 flat angles P-C4'-P energy: -45.280 tors. eta vs tors. theta energy: -86.817 Dist. restrs. and SS energy: 1.260 (S_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: -1077.178863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.178863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.179530 (E_RNA) where: Base-Base interactions energy: -752.433 where: short stacking energy: -309.181 Base-Backbone interact. energy: 1.198 local terms energy: -326.944205 where: bonds (distance) C4'-P energy: -68.347 bonds (distance) P-C4' energy: -52.872 flat angles C4'-P-C4' energy: -75.168 flat angles P-C4'-P energy: -46.165 tors. eta vs tors. theta energy: -84.393 Dist. restrs. and SS energy: 1.001 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -1064.768999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.768999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.219628 (E_RNA) where: Base-Base interactions energy: -731.119 where: short stacking energy: -298.182 Base-Backbone interact. energy: -0.242 local terms energy: -333.858723 where: bonds (distance) C4'-P energy: -61.569 bonds (distance) P-C4' energy: -62.626 flat angles C4'-P-C4' energy: -65.624 flat angles P-C4'-P energy: -44.943 tors. eta vs tors. theta energy: -99.098 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -1005.837846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.837846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.045186 (E_RNA) where: Base-Base interactions energy: -702.423 where: short stacking energy: -285.287 Base-Backbone interact. energy: -1.196 local terms energy: -302.426367 where: bonds (distance) C4'-P energy: -50.011 bonds (distance) P-C4' energy: -59.459 flat angles C4'-P-C4' energy: -66.555 flat angles P-C4'-P energy: -43.968 tors. eta vs tors. theta energy: -82.433 Dist. restrs. and SS energy: 0.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -974.508704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.508704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.932754 (E_RNA) where: Base-Base interactions energy: -653.859 where: short stacking energy: -284.209 Base-Backbone interact. energy: -0.652 local terms energy: -321.421319 where: bonds (distance) C4'-P energy: -60.122 bonds (distance) P-C4' energy: -56.515 flat angles C4'-P-C4' energy: -65.907 flat angles P-C4'-P energy: -45.722 tors. eta vs tors. theta energy: -93.156 Dist. restrs. and SS energy: 1.424 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -892.030175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.030175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.317309 (E_RNA) where: Base-Base interactions energy: -603.391 where: short stacking energy: -239.248 Base-Backbone interact. energy: -1.092 local terms energy: -288.834710 where: bonds (distance) C4'-P energy: -47.748 bonds (distance) P-C4' energy: -51.857 flat angles C4'-P-C4' energy: -74.272 flat angles P-C4'-P energy: -40.976 tors. eta vs tors. theta energy: -73.981 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -863.209806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.209806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.003314 (E_RNA) where: Base-Base interactions energy: -593.641 where: short stacking energy: -236.537 Base-Backbone interact. energy: 1.569 local terms energy: -271.931023 where: bonds (distance) C4'-P energy: -58.574 bonds (distance) P-C4' energy: -54.396 flat angles C4'-P-C4' energy: -61.245 flat angles P-C4'-P energy: -39.237 tors. eta vs tors. theta energy: -58.479 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -781.147557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.147557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.547119 (E_RNA) where: Base-Base interactions energy: -528.924 where: short stacking energy: -221.072 Base-Backbone interact. energy: -0.784 local terms energy: -251.838913 where: bonds (distance) C4'-P energy: -51.230 bonds (distance) P-C4' energy: -60.315 flat angles C4'-P-C4' energy: -52.263 flat angles P-C4'-P energy: -28.131 tors. eta vs tors. theta energy: -59.900 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -815.204130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.204130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.640774 (E_RNA) where: Base-Base interactions energy: -536.314 where: short stacking energy: -219.349 Base-Backbone interact. energy: -2.175 local terms energy: -282.151808 where: bonds (distance) C4'-P energy: -56.901 bonds (distance) P-C4' energy: -62.134 flat angles C4'-P-C4' energy: -63.131 flat angles P-C4'-P energy: -35.235 tors. eta vs tors. theta energy: -64.751 Dist. restrs. and SS energy: 5.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -758.242027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.242027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.161223 (E_RNA) where: Base-Base interactions energy: -526.887 where: short stacking energy: -198.892 Base-Backbone interact. energy: -1.290 local terms energy: -230.984522 where: bonds (distance) C4'-P energy: -45.031 bonds (distance) P-C4' energy: -55.535 flat angles C4'-P-C4' energy: -43.991 flat angles P-C4'-P energy: -28.422 tors. eta vs tors. theta energy: -58.006 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -1102.483174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.483174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.659867 (E_RNA) where: Base-Base interactions energy: -760.760 where: short stacking energy: -327.120 Base-Backbone interact. energy: -1.060 local terms energy: -341.839686 where: bonds (distance) C4'-P energy: -63.570 bonds (distance) P-C4' energy: -61.576 flat angles C4'-P-C4' energy: -74.876 flat angles P-C4'-P energy: -45.010 tors. eta vs tors. theta energy: -96.808 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -1094.636858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.636858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.860702 (E_RNA) where: Base-Base interactions energy: -747.739 where: short stacking energy: -316.321 Base-Backbone interact. energy: -2.235 local terms energy: -345.886741 where: bonds (distance) C4'-P energy: -61.446 bonds (distance) P-C4' energy: -65.248 flat angles C4'-P-C4' energy: -74.035 flat angles P-C4'-P energy: -48.990 tors. eta vs tors. theta energy: -96.167 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -1046.644176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.644176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.197057 (E_RNA) where: Base-Base interactions energy: -725.366 where: short stacking energy: -320.261 Base-Backbone interact. energy: -0.868 local terms energy: -320.963009 where: bonds (distance) C4'-P energy: -39.754 bonds (distance) P-C4' energy: -59.889 flat angles C4'-P-C4' energy: -70.535 flat angles P-C4'-P energy: -47.768 tors. eta vs tors. theta energy: -103.016 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -965.953461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.953461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.417191 (E_RNA) where: Base-Base interactions energy: -671.039 where: short stacking energy: -276.150 Base-Backbone interact. energy: 1.246 local terms energy: -296.624072 where: bonds (distance) C4'-P energy: -59.982 bonds (distance) P-C4' energy: -55.309 flat angles C4'-P-C4' energy: -64.927 flat angles P-C4'-P energy: -43.302 tors. eta vs tors. theta energy: -73.104 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -988.121447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.121447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.195541 (E_RNA) where: Base-Base interactions energy: -674.413 where: short stacking energy: -291.625 Base-Backbone interact. energy: -0.975 local terms energy: -313.807403 where: bonds (distance) C4'-P energy: -61.687 bonds (distance) P-C4' energy: -53.597 flat angles C4'-P-C4' energy: -65.449 flat angles P-C4'-P energy: -43.023 tors. eta vs tors. theta energy: -90.051 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -893.635270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.635270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.324817 (E_RNA) where: Base-Base interactions energy: -597.289 where: short stacking energy: -242.191 Base-Backbone interact. energy: -1.718 local terms energy: -295.318092 where: bonds (distance) C4'-P energy: -64.782 bonds (distance) P-C4' energy: -57.704 flat angles C4'-P-C4' energy: -55.661 flat angles P-C4'-P energy: -43.511 tors. eta vs tors. theta energy: -73.660 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -869.937875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.937875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.618981 (E_RNA) where: Base-Base interactions energy: -599.124 where: short stacking energy: -231.380 Base-Backbone interact. energy: -0.156 local terms energy: -271.338107 where: bonds (distance) C4'-P energy: -59.973 bonds (distance) P-C4' energy: -49.000 flat angles C4'-P-C4' energy: -59.134 flat angles P-C4'-P energy: -41.253 tors. eta vs tors. theta energy: -61.978 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -782.159985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.159985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.113043 (E_RNA) where: Base-Base interactions energy: -527.727 where: short stacking energy: -224.985 Base-Backbone interact. energy: 2.580 local terms energy: -257.965974 where: bonds (distance) C4'-P energy: -51.452 bonds (distance) P-C4' energy: -42.368 flat angles C4'-P-C4' energy: -67.279 flat angles P-C4'-P energy: -33.851 tors. eta vs tors. theta energy: -63.015 Dist. restrs. and SS energy: 0.953 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -743.966912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.966912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.907545 (E_RNA) where: Base-Base interactions energy: -493.542 where: short stacking energy: -187.741 Base-Backbone interact. energy: 1.689 local terms energy: -253.054476 where: bonds (distance) C4'-P energy: -56.111 bonds (distance) P-C4' energy: -47.607 flat angles C4'-P-C4' energy: -57.451 flat angles P-C4'-P energy: -41.480 tors. eta vs tors. theta energy: -50.406 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -748.699904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.699904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.505501 (E_RNA) where: Base-Base interactions energy: -513.439 where: short stacking energy: -220.927 Base-Backbone interact. energy: -0.174 local terms energy: -235.892006 where: bonds (distance) C4'-P energy: -44.511 bonds (distance) P-C4' energy: -55.967 flat angles C4'-P-C4' energy: -51.741 flat angles P-C4'-P energy: -26.567 tors. eta vs tors. theta energy: -57.107 Dist. restrs. and SS energy: 0.806 (S_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: 168 Temperature: 0.900000 Total energy: -1107.395139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.395139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.966051 (E_RNA) where: Base-Base interactions energy: -745.083 where: short stacking energy: -306.876 Base-Backbone interact. energy: -2.720 local terms energy: -360.162475 where: bonds (distance) C4'-P energy: -66.102 bonds (distance) P-C4' energy: -71.549 flat angles C4'-P-C4' energy: -75.476 flat angles P-C4'-P energy: -48.501 tors. eta vs tors. theta energy: -98.535 Dist. restrs. and SS energy: 0.571 (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: 6 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -1082.005202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.005202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.068857 (E_RNA) where: Base-Base interactions energy: -752.974 where: short stacking energy: -306.962 Base-Backbone interact. energy: -1.790 local terms energy: -328.304859 where: bonds (distance) C4'-P energy: -53.877 bonds (distance) P-C4' energy: -55.138 flat angles C4'-P-C4' energy: -75.880 flat angles P-C4'-P energy: -49.055 tors. eta vs tors. theta energy: -94.356 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -1028.562259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.562259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.905005 (E_RNA) where: Base-Base interactions energy: -704.576 where: short stacking energy: -288.820 Base-Backbone interact. energy: -2.888 local terms energy: -322.440805 where: bonds (distance) C4'-P energy: -53.109 bonds (distance) P-C4' energy: -66.691 flat angles C4'-P-C4' energy: -66.039 flat angles P-C4'-P energy: -36.847 tors. eta vs tors. theta energy: -99.754 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -972.608125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.608125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.986225 (E_RNA) where: Base-Base interactions energy: -660.908 where: short stacking energy: -275.143 Base-Backbone interact. energy: -1.878 local terms energy: -310.199774 where: bonds (distance) C4'-P energy: -56.662 bonds (distance) P-C4' energy: -63.301 flat angles C4'-P-C4' energy: -66.780 flat angles P-C4'-P energy: -45.927 tors. eta vs tors. theta energy: -77.530 Dist. restrs. and SS energy: 0.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -1004.824206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.824206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.197072 (E_RNA) where: Base-Base interactions energy: -697.019 where: short stacking energy: -289.199 Base-Backbone interact. energy: -1.673 local terms energy: -306.505913 where: bonds (distance) C4'-P energy: -55.721 bonds (distance) P-C4' energy: -57.369 flat angles C4'-P-C4' energy: -67.123 flat angles P-C4'-P energy: -40.169 tors. eta vs tors. theta energy: -86.124 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -893.879157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.879157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.449753 (E_RNA) where: Base-Base interactions energy: -606.534 where: short stacking energy: -245.467 Base-Backbone interact. energy: 0.320 local terms energy: -289.235251 where: bonds (distance) C4'-P energy: -60.461 bonds (distance) P-C4' energy: -60.829 flat angles C4'-P-C4' energy: -55.639 flat angles P-C4'-P energy: -39.211 tors. eta vs tors. theta energy: -73.094 Dist. restrs. and SS energy: 1.571 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -812.811169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.811169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.557433 (E_RNA) where: Base-Base interactions energy: -546.405 where: short stacking energy: -207.327 Base-Backbone interact. energy: 0.381 local terms energy: -267.533621 where: bonds (distance) C4'-P energy: -52.701 bonds (distance) P-C4' energy: -58.500 flat angles C4'-P-C4' energy: -62.552 flat angles P-C4'-P energy: -44.959 tors. eta vs tors. theta energy: -48.822 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -809.901261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.901261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.615834 (E_RNA) where: Base-Base interactions energy: -539.962 where: short stacking energy: -214.170 Base-Backbone interact. energy: -1.142 local terms energy: -269.511623 where: bonds (distance) C4'-P energy: -62.007 bonds (distance) P-C4' energy: -53.512 flat angles C4'-P-C4' energy: -62.242 flat angles P-C4'-P energy: -38.367 tors. eta vs tors. theta energy: -53.382 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -770.636916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.636916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.078906 (E_RNA) where: Base-Base interactions energy: -545.746 where: short stacking energy: -210.874 Base-Backbone interact. energy: 0.625 local terms energy: -225.958559 where: bonds (distance) C4'-P energy: -51.697 bonds (distance) P-C4' energy: -53.261 flat angles C4'-P-C4' energy: -44.224 flat angles P-C4'-P energy: -23.624 tors. eta vs tors. theta energy: -53.153 Dist. restrs. and SS energy: 0.442 (S_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: 168 Temperature: 1.350000 Total energy: -699.016761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.016761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.517101 (E_RNA) where: Base-Base interactions energy: -465.821 where: short stacking energy: -186.666 Base-Backbone interact. energy: -1.909 local terms energy: -235.787112 where: bonds (distance) C4'-P energy: -46.357 bonds (distance) P-C4' energy: -48.732 flat angles C4'-P-C4' energy: -55.459 flat angles P-C4'-P energy: -45.753 tors. eta vs tors. theta energy: -39.486 Dist. restrs. and SS energy: 4.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -1124.356250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.356250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.296641 (E_RNA) where: Base-Base interactions energy: -767.999 where: short stacking energy: -319.355 Base-Backbone interact. energy: 2.979 local terms energy: -360.277358 where: bonds (distance) C4'-P energy: -62.902 bonds (distance) P-C4' energy: -63.791 flat angles C4'-P-C4' energy: -81.075 flat angles P-C4'-P energy: -54.629 tors. eta vs tors. theta energy: -97.880 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -1071.727159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.727159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.349419 (E_RNA) where: Base-Base interactions energy: -741.988 where: short stacking energy: -321.015 Base-Backbone interact. energy: 1.307 local terms energy: -332.668541 where: bonds (distance) C4'-P energy: -55.900 bonds (distance) P-C4' energy: -57.800 flat angles C4'-P-C4' energy: -74.418 flat angles P-C4'-P energy: -49.689 tors. eta vs tors. theta energy: -94.863 Dist. restrs. and SS energy: 1.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -1026.169931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.169931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.576577 (E_RNA) where: Base-Base interactions energy: -705.951 where: short stacking energy: -296.226 Base-Backbone interact. energy: -1.884 local terms energy: -318.741194 where: bonds (distance) C4'-P energy: -51.185 bonds (distance) P-C4' energy: -63.856 flat angles C4'-P-C4' energy: -71.846 flat angles P-C4'-P energy: -42.889 tors. eta vs tors. theta energy: -88.964 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -1023.129374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.129374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.845371 (E_RNA) where: Base-Base interactions energy: -693.924 where: short stacking energy: -288.169 Base-Backbone interact. energy: 1.108 local terms energy: -332.029479 where: bonds (distance) C4'-P energy: -61.116 bonds (distance) P-C4' energy: -64.466 flat angles C4'-P-C4' energy: -68.847 flat angles P-C4'-P energy: -44.719 tors. eta vs tors. theta energy: -92.880 Dist. restrs. and SS energy: 1.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -940.373067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.373067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.418655 (E_RNA) where: Base-Base interactions energy: -634.232 where: short stacking energy: -251.011 Base-Backbone interact. energy: 0.282 local terms energy: -307.468545 where: bonds (distance) C4'-P energy: -61.222 bonds (distance) P-C4' energy: -59.018 flat angles C4'-P-C4' energy: -67.822 flat angles P-C4'-P energy: -45.036 tors. eta vs tors. theta energy: -74.370 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -922.837713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.837713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.770195 (E_RNA) where: Base-Base interactions energy: -618.678 where: short stacking energy: -251.102 Base-Backbone interact. energy: -0.457 local terms energy: -304.635752 where: bonds (distance) C4'-P energy: -60.253 bonds (distance) P-C4' energy: -52.308 flat angles C4'-P-C4' energy: -63.236 flat angles P-C4'-P energy: -42.486 tors. eta vs tors. theta energy: -86.352 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -806.770640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.770640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.428616 (E_RNA) where: Base-Base interactions energy: -527.076 where: short stacking energy: -213.466 Base-Backbone interact. energy: 1.191 local terms energy: -281.542973 where: bonds (distance) C4'-P energy: -59.153 bonds (distance) P-C4' energy: -62.735 flat angles C4'-P-C4' energy: -58.057 flat angles P-C4'-P energy: -55.513 tors. eta vs tors. theta energy: -46.086 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -824.693935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.693935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.181222 (E_RNA) where: Base-Base interactions energy: -580.335 where: short stacking energy: -228.405 Base-Backbone interact. energy: -1.124 local terms energy: -243.722578 where: bonds (distance) C4'-P energy: -47.522 bonds (distance) P-C4' energy: -47.693 flat angles C4'-P-C4' energy: -55.447 flat angles P-C4'-P energy: -31.740 tors. eta vs tors. theta energy: -61.320 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -773.763279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.763279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.551379 (E_RNA) where: Base-Base interactions energy: -502.303 where: short stacking energy: -209.001 Base-Backbone interact. energy: 0.002 local terms energy: -273.250392 where: bonds (distance) C4'-P energy: -59.275 bonds (distance) P-C4' energy: -59.017 flat angles C4'-P-C4' energy: -62.129 flat angles P-C4'-P energy: -35.475 tors. eta vs tors. theta energy: -57.354 Dist. restrs. and SS energy: 1.788 (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: 1 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -722.642723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.642723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.464697 (E_RNA) where: Base-Base interactions energy: -497.851 where: short stacking energy: -199.287 Base-Backbone interact. energy: -0.187 local terms energy: -231.425957 where: bonds (distance) C4'-P energy: -54.218 bonds (distance) P-C4' energy: -47.674 flat angles C4'-P-C4' energy: -50.585 flat angles P-C4'-P energy: -25.702 tors. eta vs tors. theta energy: -53.248 Dist. restrs. and SS energy: 6.822 (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: 6 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -1094.693299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.693299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.287117 (E_RNA) where: Base-Base interactions energy: -755.425 where: short stacking energy: -318.335 Base-Backbone interact. energy: -0.319 local terms energy: -339.543394 where: bonds (distance) C4'-P energy: -64.439 bonds (distance) P-C4' energy: -59.803 flat angles C4'-P-C4' energy: -69.590 flat angles P-C4'-P energy: -49.069 tors. eta vs tors. theta energy: -96.643 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -1094.299390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.299390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.229165 (E_RNA) where: Base-Base interactions energy: -761.657 where: short stacking energy: -323.592 Base-Backbone interact. energy: -0.944 local terms energy: -333.628238 where: bonds (distance) C4'-P energy: -65.934 bonds (distance) P-C4' energy: -60.239 flat angles C4'-P-C4' energy: -61.291 flat angles P-C4'-P energy: -45.219 tors. eta vs tors. theta energy: -100.945 Dist. restrs. and SS energy: 1.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -1032.947344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.947344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.556606 (E_RNA) where: Base-Base interactions energy: -701.781 where: short stacking energy: -294.970 Base-Backbone interact. energy: -1.732 local terms energy: -330.043773 where: bonds (distance) C4'-P energy: -51.376 bonds (distance) P-C4' energy: -65.876 flat angles C4'-P-C4' energy: -77.663 flat angles P-C4'-P energy: -43.149 tors. eta vs tors. theta energy: -91.980 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -995.119067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.119067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.947620 (E_RNA) where: Base-Base interactions energy: -684.170 where: short stacking energy: -291.642 Base-Backbone interact. energy: 0.942 local terms energy: -313.719571 where: bonds (distance) C4'-P energy: -55.845 bonds (distance) P-C4' energy: -56.191 flat angles C4'-P-C4' energy: -69.280 flat angles P-C4'-P energy: -44.651 tors. eta vs tors. theta energy: -87.754 Dist. restrs. and SS energy: 1.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -919.147238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.147238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.950404 (E_RNA) where: Base-Base interactions energy: -632.075 where: short stacking energy: -264.922 Base-Backbone interact. energy: -0.736 local terms energy: -287.139845 where: bonds (distance) C4'-P energy: -54.283 bonds (distance) P-C4' energy: -50.373 flat angles C4'-P-C4' energy: -75.452 flat angles P-C4'-P energy: -36.500 tors. eta vs tors. theta energy: -70.532 Dist. restrs. and SS energy: 0.803 (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: 8 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -912.675066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.675066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.771626 (E_RNA) where: Base-Base interactions energy: -630.896 where: short stacking energy: -265.566 Base-Backbone interact. energy: -0.805 local terms energy: -282.071179 where: bonds (distance) C4'-P energy: -47.616 bonds (distance) P-C4' energy: -60.247 flat angles C4'-P-C4' energy: -61.732 flat angles P-C4'-P energy: -34.322 tors. eta vs tors. theta energy: -78.155 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -820.817899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.817899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.073296 (E_RNA) where: Base-Base interactions energy: -537.455 where: short stacking energy: -236.954 Base-Backbone interact. energy: 1.816 local terms energy: -286.434518 where: bonds (distance) C4'-P energy: -65.065 bonds (distance) P-C4' energy: -67.096 flat angles C4'-P-C4' energy: -57.249 flat angles P-C4'-P energy: -36.183 tors. eta vs tors. theta energy: -60.842 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -812.349485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.349485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.048623 (E_RNA) where: Base-Base interactions energy: -565.143 where: short stacking energy: -227.313 Base-Backbone interact. energy: 0.881 local terms energy: -249.786219 where: bonds (distance) C4'-P energy: -60.086 bonds (distance) P-C4' energy: -45.468 flat angles C4'-P-C4' energy: -52.272 flat angles P-C4'-P energy: -29.595 tors. eta vs tors. theta energy: -62.365 Dist. restrs. and SS energy: 1.699 (S_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: 170 Temperature: 1.300000 Total energy: -753.962742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.962742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.670817 (E_RNA) where: Base-Base interactions energy: -518.452 where: short stacking energy: -210.220 Base-Backbone interact. energy: 1.454 local terms energy: -237.673650 where: bonds (distance) C4'-P energy: -45.517 bonds (distance) P-C4' energy: -45.551 flat angles C4'-P-C4' energy: -50.446 flat angles P-C4'-P energy: -41.184 tors. eta vs tors. theta energy: -54.975 Dist. restrs. and SS energy: 0.708 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -762.345988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.345988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.544447 (E_RNA) where: Base-Base interactions energy: -518.365 where: short stacking energy: -212.198 Base-Backbone interact. energy: 0.899 local terms energy: -246.078227 where: bonds (distance) C4'-P energy: -41.842 bonds (distance) P-C4' energy: -53.965 flat angles C4'-P-C4' energy: -51.977 flat angles P-C4'-P energy: -34.533 tors. eta vs tors. theta energy: -63.761 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -1101.768359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.768359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.862220 (E_RNA) where: Base-Base interactions energy: -762.131 where: short stacking energy: -320.667 Base-Backbone interact. energy: 0.259 local terms energy: -340.991019 where: bonds (distance) C4'-P energy: -60.310 bonds (distance) P-C4' energy: -66.192 flat angles C4'-P-C4' energy: -67.679 flat angles P-C4'-P energy: -51.723 tors. eta vs tors. theta energy: -95.087 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -1097.623406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.623406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.229264 (E_RNA) where: Base-Base interactions energy: -756.002 where: short stacking energy: -294.788 Base-Backbone interact. energy: 0.864 local terms energy: -343.091829 where: bonds (distance) C4'-P energy: -70.690 bonds (distance) P-C4' energy: -64.316 flat angles C4'-P-C4' energy: -71.537 flat angles P-C4'-P energy: -37.304 tors. eta vs tors. theta energy: -99.245 Dist. restrs. and SS energy: 0.606 (S_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: 171 Temperature: 1.000000 Total energy: -1031.962721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.962721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.321932 (E_RNA) where: Base-Base interactions energy: -706.896 where: short stacking energy: -295.659 Base-Backbone interact. energy: -0.718 local terms energy: -324.707010 where: bonds (distance) C4'-P energy: -57.486 bonds (distance) P-C4' energy: -57.901 flat angles C4'-P-C4' energy: -67.196 flat angles P-C4'-P energy: -46.157 tors. eta vs tors. theta energy: -95.968 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -1005.857455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.857455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.538003 (E_RNA) where: Base-Base interactions energy: -676.631 where: short stacking energy: -278.600 Base-Backbone interact. energy: -1.968 local terms energy: -328.939464 where: bonds (distance) C4'-P energy: -63.808 bonds (distance) P-C4' energy: -50.883 flat angles C4'-P-C4' energy: -74.660 flat angles P-C4'-P energy: -45.747 tors. eta vs tors. theta energy: -93.842 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -913.559476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.559476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.522879 (E_RNA) where: Base-Base interactions energy: -620.673 where: short stacking energy: -276.429 Base-Backbone interact. energy: 2.210 local terms energy: -297.060627 where: bonds (distance) C4'-P energy: -53.320 bonds (distance) P-C4' energy: -53.196 flat angles C4'-P-C4' energy: -71.256 flat angles P-C4'-P energy: -39.836 tors. eta vs tors. theta energy: -79.454 Dist. restrs. and SS energy: 1.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -901.253334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.253334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.560977 (E_RNA) where: Base-Base interactions energy: -629.826 where: short stacking energy: -270.363 Base-Backbone interact. energy: -1.525 local terms energy: -271.209733 where: bonds (distance) C4'-P energy: -38.580 bonds (distance) P-C4' energy: -67.353 flat angles C4'-P-C4' energy: -54.547 flat angles P-C4'-P energy: -38.041 tors. eta vs tors. theta energy: -72.688 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -833.186610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.186610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.545914 (E_RNA) where: Base-Base interactions energy: -563.248 where: short stacking energy: -238.016 Base-Backbone interact. energy: 3.719 local terms energy: -276.016846 where: bonds (distance) C4'-P energy: -52.110 bonds (distance) P-C4' energy: -58.931 flat angles C4'-P-C4' energy: -54.995 flat angles P-C4'-P energy: -44.836 tors. eta vs tors. theta energy: -65.146 Dist. restrs. and SS energy: 2.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -835.235767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.235767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.069627 (E_RNA) where: Base-Base interactions energy: -570.373 where: short stacking energy: -215.683 Base-Backbone interact. energy: 1.306 local terms energy: -268.002603 where: bonds (distance) C4'-P energy: -49.063 bonds (distance) P-C4' energy: -58.646 flat angles C4'-P-C4' energy: -56.068 flat angles P-C4'-P energy: -41.121 tors. eta vs tors. theta energy: -63.104 Dist. restrs. and SS energy: 1.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -762.219597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.219597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.950857 (E_RNA) where: Base-Base interactions energy: -515.576 where: short stacking energy: -193.771 Base-Backbone interact. energy: 0.225 local terms energy: -249.599841 where: bonds (distance) C4'-P energy: -65.687 bonds (distance) P-C4' energy: -50.672 flat angles C4'-P-C4' energy: -60.854 flat angles P-C4'-P energy: -32.130 tors. eta vs tors. theta energy: -40.257 Dist. restrs. and SS energy: 2.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -694.114184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.114184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.159299 (E_RNA) where: Base-Base interactions energy: -477.623 where: short stacking energy: -170.767 Base-Backbone interact. energy: 1.834 local terms energy: -219.370519 where: bonds (distance) C4'-P energy: -46.081 bonds (distance) P-C4' energy: -57.224 flat angles C4'-P-C4' energy: -50.670 flat angles P-C4'-P energy: -32.301 tors. eta vs tors. theta energy: -33.095 Dist. restrs. and SS energy: 1.045 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -1112.189797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.189797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.816758 (E_RNA) where: Base-Base interactions energy: -763.336 where: short stacking energy: -318.572 Base-Backbone interact. energy: -0.148 local terms energy: -349.332815 where: bonds (distance) C4'-P energy: -62.117 bonds (distance) P-C4' energy: -61.916 flat angles C4'-P-C4' energy: -75.693 flat angles P-C4'-P energy: -48.609 tors. eta vs tors. theta energy: -100.997 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -1071.761004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.761004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.581032 (E_RNA) where: Base-Base interactions energy: -730.049 where: short stacking energy: -311.464 Base-Backbone interact. energy: -1.101 local terms energy: -341.431082 where: bonds (distance) C4'-P energy: -64.514 bonds (distance) P-C4' energy: -63.750 flat angles C4'-P-C4' energy: -73.765 flat angles P-C4'-P energy: -42.615 tors. eta vs tors. theta energy: -96.788 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -1036.325186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.325186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.205018 (E_RNA) where: Base-Base interactions energy: -710.122 where: short stacking energy: -293.233 Base-Backbone interact. energy: -0.010 local terms energy: -327.073786 where: bonds (distance) C4'-P energy: -55.981 bonds (distance) P-C4' energy: -62.187 flat angles C4'-P-C4' energy: -65.978 flat angles P-C4'-P energy: -46.100 tors. eta vs tors. theta energy: -96.829 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -1010.384085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.384085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.243153 (E_RNA) where: Base-Base interactions energy: -694.511 where: short stacking energy: -299.405 Base-Backbone interact. energy: -1.082 local terms energy: -316.649662 where: bonds (distance) C4'-P energy: -64.893 bonds (distance) P-C4' energy: -56.126 flat angles C4'-P-C4' energy: -64.456 flat angles P-C4'-P energy: -42.346 tors. eta vs tors. theta energy: -88.829 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -937.415829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.415829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.732079 (E_RNA) where: Base-Base interactions energy: -632.485 where: short stacking energy: -256.181 Base-Backbone interact. energy: -1.428 local terms energy: -305.819562 where: bonds (distance) C4'-P energy: -54.744 bonds (distance) P-C4' energy: -57.547 flat angles C4'-P-C4' energy: -68.428 flat angles P-C4'-P energy: -33.593 tors. eta vs tors. theta energy: -91.507 Dist. restrs. and SS energy: 2.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -904.205385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.205385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.137731 (E_RNA) where: Base-Base interactions energy: -594.702 where: short stacking energy: -253.532 Base-Backbone interact. energy: -0.387 local terms energy: -310.048134 where: bonds (distance) C4'-P energy: -60.896 bonds (distance) P-C4' energy: -65.634 flat angles C4'-P-C4' energy: -64.241 flat angles P-C4'-P energy: -42.198 tors. eta vs tors. theta energy: -77.080 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -878.431364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.431364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.136901 (E_RNA) where: Base-Base interactions energy: -615.093 where: short stacking energy: -261.063 Base-Backbone interact. energy: -0.294 local terms energy: -263.749742 where: bonds (distance) C4'-P energy: -42.367 bonds (distance) P-C4' energy: -52.201 flat angles C4'-P-C4' energy: -61.694 flat angles P-C4'-P energy: -34.031 tors. eta vs tors. theta energy: -73.457 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -858.322758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.322758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.882843 (E_RNA) where: Base-Base interactions energy: -589.151 where: short stacking energy: -247.646 Base-Backbone interact. energy: 1.610 local terms energy: -272.342216 where: bonds (distance) C4'-P energy: -48.470 bonds (distance) P-C4' energy: -51.275 flat angles C4'-P-C4' energy: -60.942 flat angles P-C4'-P energy: -43.837 tors. eta vs tors. theta energy: -67.818 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -796.051822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.051822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.953445 (E_RNA) where: Base-Base interactions energy: -541.992 where: short stacking energy: -226.856 Base-Backbone interact. energy: -1.452 local terms energy: -253.510073 where: bonds (distance) C4'-P energy: -53.019 bonds (distance) P-C4' energy: -51.677 flat angles C4'-P-C4' energy: -55.287 flat angles P-C4'-P energy: -29.332 tors. eta vs tors. theta energy: -64.195 Dist. restrs. and SS energy: 0.902 (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: 10 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -733.166707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.166707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.264200 (E_RNA) where: Base-Base interactions energy: -495.559 where: short stacking energy: -200.973 Base-Backbone interact. energy: -1.064 local terms energy: -237.641068 where: bonds (distance) C4'-P energy: -35.535 bonds (distance) P-C4' energy: -55.675 flat angles C4'-P-C4' energy: -55.698 flat angles P-C4'-P energy: -38.412 tors. eta vs tors. theta energy: -52.321 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -1093.518125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.518125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.057104 (E_RNA) where: Base-Base interactions energy: -748.031 where: short stacking energy: -294.782 Base-Backbone interact. energy: -0.094 local terms energy: -345.932592 where: bonds (distance) C4'-P energy: -64.196 bonds (distance) P-C4' energy: -64.994 flat angles C4'-P-C4' energy: -70.647 flat angles P-C4'-P energy: -56.732 tors. eta vs tors. theta energy: -89.364 Dist. restrs. and SS energy: 0.539 (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: 173 Temperature: 0.950000 Total energy: -1074.706651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.706651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.886117 (E_RNA) where: Base-Base interactions energy: -728.281 where: short stacking energy: -295.952 Base-Backbone interact. energy: 0.388 local terms energy: -347.993523 where: bonds (distance) C4'-P energy: -65.082 bonds (distance) P-C4' energy: -63.814 flat angles C4'-P-C4' energy: -74.946 flat angles P-C4'-P energy: -41.300 tors. eta vs tors. theta energy: -102.852 Dist. restrs. and SS energy: 1.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -1055.218939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.218939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.061183 (E_RNA) where: Base-Base interactions energy: -721.700 where: short stacking energy: -300.200 Base-Backbone interact. energy: -0.962 local terms energy: -334.399875 where: bonds (distance) C4'-P energy: -57.280 bonds (distance) P-C4' energy: -68.975 flat angles C4'-P-C4' energy: -69.090 flat angles P-C4'-P energy: -45.517 tors. eta vs tors. theta energy: -93.537 Dist. restrs. and SS energy: 1.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -997.439031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.439031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.847311 (E_RNA) where: Base-Base interactions energy: -678.522 where: short stacking energy: -292.282 Base-Backbone interact. energy: -0.183 local terms energy: -320.142006 where: bonds (distance) C4'-P energy: -58.622 bonds (distance) P-C4' energy: -54.718 flat angles C4'-P-C4' energy: -65.900 flat angles P-C4'-P energy: -45.338 tors. eta vs tors. theta energy: -95.565 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -928.989302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.989302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.624628 (E_RNA) where: Base-Base interactions energy: -633.695 where: short stacking energy: -250.537 Base-Backbone interact. energy: -0.921 local terms energy: -297.008774 where: bonds (distance) C4'-P energy: -55.147 bonds (distance) P-C4' energy: -60.285 flat angles C4'-P-C4' energy: -65.828 flat angles P-C4'-P energy: -47.368 tors. eta vs tors. theta energy: -68.381 Dist. restrs. and SS energy: 2.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -911.757384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.757384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.394145 (E_RNA) where: Base-Base interactions energy: -613.318 where: short stacking energy: -251.438 Base-Backbone interact. energy: -0.841 local terms energy: -298.234565 where: bonds (distance) C4'-P energy: -54.548 bonds (distance) P-C4' energy: -55.986 flat angles C4'-P-C4' energy: -64.659 flat angles P-C4'-P energy: -41.197 tors. eta vs tors. theta energy: -81.845 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -869.257551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.257551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.028620 (E_RNA) where: Base-Base interactions energy: -593.174 where: short stacking energy: -246.227 Base-Backbone interact. energy: 0.987 local terms energy: -279.841594 where: bonds (distance) C4'-P energy: -59.843 bonds (distance) P-C4' energy: -57.203 flat angles C4'-P-C4' energy: -60.851 flat angles P-C4'-P energy: -29.966 tors. eta vs tors. theta energy: -71.979 Dist. restrs. and SS energy: 2.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -862.438483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.438483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.920239 (E_RNA) where: Base-Base interactions energy: -585.279 where: short stacking energy: -241.438 Base-Backbone interact. energy: -0.300 local terms energy: -277.341224 where: bonds (distance) C4'-P energy: -44.179 bonds (distance) P-C4' energy: -59.192 flat angles C4'-P-C4' energy: -68.047 flat angles P-C4'-P energy: -37.108 tors. eta vs tors. theta energy: -68.816 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -767.759082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.759082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.904792 (E_RNA) where: Base-Base interactions energy: -530.132 where: short stacking energy: -207.668 Base-Backbone interact. energy: -0.731 local terms energy: -238.042545 where: bonds (distance) C4'-P energy: -47.260 bonds (distance) P-C4' energy: -62.365 flat angles C4'-P-C4' energy: -51.075 flat angles P-C4'-P energy: -32.399 tors. eta vs tors. theta energy: -44.943 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -776.352200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.352200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.318691 (E_RNA) where: Base-Base interactions energy: -519.964 where: short stacking energy: -201.790 Base-Backbone interact. energy: -1.290 local terms energy: -256.065337 where: bonds (distance) C4'-P energy: -51.364 bonds (distance) P-C4' energy: -58.857 flat angles C4'-P-C4' energy: -49.009 flat angles P-C4'-P energy: -39.276 tors. eta vs tors. theta energy: -57.559 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -1117.488971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.488971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.909102 (E_RNA) where: Base-Base interactions energy: -751.739 where: short stacking energy: -331.018 Base-Backbone interact. energy: 0.157 local terms energy: -367.327699 where: bonds (distance) C4'-P energy: -60.230 bonds (distance) P-C4' energy: -69.399 flat angles C4'-P-C4' energy: -79.667 flat angles P-C4'-P energy: -54.155 tors. eta vs tors. theta energy: -103.876 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -1084.290608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.290608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.232894 (E_RNA) where: Base-Base interactions energy: -743.177 where: short stacking energy: -295.382 Base-Backbone interact. energy: 1.888 local terms energy: -344.944027 where: bonds (distance) C4'-P energy: -66.796 bonds (distance) P-C4' energy: -70.765 flat angles C4'-P-C4' energy: -73.828 flat angles P-C4'-P energy: -37.358 tors. eta vs tors. theta energy: -96.197 Dist. restrs. and SS energy: 1.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -1041.178243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.178243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.342959 (E_RNA) where: Base-Base interactions energy: -695.705 where: short stacking energy: -299.437 Base-Backbone interact. energy: -0.800 local terms energy: -345.838525 where: bonds (distance) C4'-P energy: -59.961 bonds (distance) P-C4' energy: -69.153 flat angles C4'-P-C4' energy: -68.385 flat angles P-C4'-P energy: -49.381 tors. eta vs tors. theta energy: -98.958 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -1037.502316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.502316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.882210 (E_RNA) where: Base-Base interactions energy: -712.363 where: short stacking energy: -301.797 Base-Backbone interact. energy: -0.630 local terms energy: -325.888554 where: bonds (distance) C4'-P energy: -54.736 bonds (distance) P-C4' energy: -57.497 flat angles C4'-P-C4' energy: -71.815 flat angles P-C4'-P energy: -46.059 tors. eta vs tors. theta energy: -95.782 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -950.002636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.002636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.260667 (E_RNA) where: Base-Base interactions energy: -655.375 where: short stacking energy: -275.994 Base-Backbone interact. energy: -1.315 local terms energy: -294.570521 where: bonds (distance) C4'-P energy: -53.352 bonds (distance) P-C4' energy: -56.861 flat angles C4'-P-C4' energy: -66.717 flat angles P-C4'-P energy: -38.868 tors. eta vs tors. theta energy: -78.773 Dist. restrs. and SS energy: 1.258 (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: 2 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -906.401762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.401762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.731856 (E_RNA) where: Base-Base interactions energy: -611.241 where: short stacking energy: -254.217 Base-Backbone interact. energy: 0.165 local terms energy: -296.656350 where: bonds (distance) C4'-P energy: -54.356 bonds (distance) P-C4' energy: -57.709 flat angles C4'-P-C4' energy: -59.091 flat angles P-C4'-P energy: -46.196 tors. eta vs tors. theta energy: -79.305 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -861.167043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.167043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.325025 (E_RNA) where: Base-Base interactions energy: -586.920 where: short stacking energy: -226.618 Base-Backbone interact. energy: 0.265 local terms energy: -275.670130 where: bonds (distance) C4'-P energy: -50.427 bonds (distance) P-C4' energy: -59.461 flat angles C4'-P-C4' energy: -63.966 flat angles P-C4'-P energy: -34.518 tors. eta vs tors. theta energy: -67.299 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -845.349456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.349456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.801999 (E_RNA) where: Base-Base interactions energy: -581.793 where: short stacking energy: -240.910 Base-Backbone interact. energy: 1.373 local terms energy: -267.382511 where: bonds (distance) C4'-P energy: -52.868 bonds (distance) P-C4' energy: -55.500 flat angles C4'-P-C4' energy: -53.011 flat angles P-C4'-P energy: -37.636 tors. eta vs tors. theta energy: -68.368 Dist. restrs. and SS energy: 2.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -783.349650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.349650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.751135 (E_RNA) where: Base-Base interactions energy: -529.030 where: short stacking energy: -216.551 Base-Backbone interact. energy: 1.085 local terms energy: -261.806868 where: bonds (distance) C4'-P energy: -53.977 bonds (distance) P-C4' energy: -42.272 flat angles C4'-P-C4' energy: -55.446 flat angles P-C4'-P energy: -40.379 tors. eta vs tors. theta energy: -69.733 Dist. restrs. and SS energy: 6.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -801.746357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.746357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.791925 (E_RNA) where: Base-Base interactions energy: -553.535 where: short stacking energy: -240.242 Base-Backbone interact. energy: 1.599 local terms energy: -250.855183 where: bonds (distance) C4'-P energy: -49.920 bonds (distance) P-C4' energy: -46.809 flat angles C4'-P-C4' energy: -56.084 flat angles P-C4'-P energy: -27.578 tors. eta vs tors. theta energy: -70.464 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -1098.846212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.846212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.963768 (E_RNA) where: Base-Base interactions energy: -733.993 where: short stacking energy: -299.236 Base-Backbone interact. energy: -1.067 local terms energy: -365.903917 where: bonds (distance) C4'-P energy: -62.182 bonds (distance) P-C4' energy: -74.195 flat angles C4'-P-C4' energy: -78.419 flat angles P-C4'-P energy: -53.143 tors. eta vs tors. theta energy: -97.964 Dist. restrs. and SS energy: 2.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -1065.790289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.790289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.373491 (E_RNA) where: Base-Base interactions energy: -712.256 where: short stacking energy: -301.946 Base-Backbone interact. energy: -0.107 local terms energy: -354.010184 where: bonds (distance) C4'-P energy: -61.718 bonds (distance) P-C4' energy: -70.201 flat angles C4'-P-C4' energy: -77.884 flat angles P-C4'-P energy: -49.724 tors. eta vs tors. theta energy: -94.483 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -1064.037237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.037237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.775258 (E_RNA) where: Base-Base interactions energy: -729.518 where: short stacking energy: -303.896 Base-Backbone interact. energy: -1.200 local terms energy: -335.057407 where: bonds (distance) C4'-P energy: -49.104 bonds (distance) P-C4' energy: -68.615 flat angles C4'-P-C4' energy: -75.682 flat angles P-C4'-P energy: -46.757 tors. eta vs tors. theta energy: -94.900 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -1044.689934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.689934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.334639 (E_RNA) where: Base-Base interactions energy: -719.882 where: short stacking energy: -305.459 Base-Backbone interact. energy: 1.473 local terms energy: -327.925251 where: bonds (distance) C4'-P energy: -53.768 bonds (distance) P-C4' energy: -67.120 flat angles C4'-P-C4' energy: -74.530 flat angles P-C4'-P energy: -36.626 tors. eta vs tors. theta energy: -95.881 Dist. restrs. and SS energy: 1.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -946.283375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.283375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.441119 (E_RNA) where: Base-Base interactions energy: -639.120 where: short stacking energy: -273.785 Base-Backbone interact. energy: 0.308 local terms energy: -308.628580 where: bonds (distance) C4'-P energy: -60.379 bonds (distance) P-C4' energy: -58.509 flat angles C4'-P-C4' energy: -72.592 flat angles P-C4'-P energy: -38.341 tors. eta vs tors. theta energy: -78.808 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -919.538741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.538741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.285183 (E_RNA) where: Base-Base interactions energy: -633.179 where: short stacking energy: -253.405 Base-Backbone interact. energy: -1.263 local terms energy: -286.842198 where: bonds (distance) C4'-P energy: -42.931 bonds (distance) P-C4' energy: -68.955 flat angles C4'-P-C4' energy: -53.221 flat angles P-C4'-P energy: -48.880 tors. eta vs tors. theta energy: -72.855 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -865.682164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.682164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.464615 (E_RNA) where: Base-Base interactions energy: -604.076 where: short stacking energy: -235.005 Base-Backbone interact. energy: -0.341 local terms energy: -262.047683 where: bonds (distance) C4'-P energy: -45.154 bonds (distance) P-C4' energy: -56.439 flat angles C4'-P-C4' energy: -55.025 flat angles P-C4'-P energy: -36.383 tors. eta vs tors. theta energy: -69.046 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -850.987617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.987617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.547555 (E_RNA) where: Base-Base interactions energy: -591.634 where: short stacking energy: -236.337 Base-Backbone interact. energy: -0.382 local terms energy: -260.531740 where: bonds (distance) C4'-P energy: -47.723 bonds (distance) P-C4' energy: -55.089 flat angles C4'-P-C4' energy: -54.440 flat angles P-C4'-P energy: -33.527 tors. eta vs tors. theta energy: -69.752 Dist. restrs. and SS energy: 1.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -739.687417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.687417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.381389 (E_RNA) where: Base-Base interactions energy: -490.660 where: short stacking energy: -208.464 Base-Backbone interact. energy: 0.565 local terms energy: -250.287041 where: bonds (distance) C4'-P energy: -56.655 bonds (distance) P-C4' energy: -49.482 flat angles C4'-P-C4' energy: -58.969 flat angles P-C4'-P energy: -34.456 tors. eta vs tors. theta energy: -50.725 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -703.480917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.480917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.632771 (E_RNA) where: Base-Base interactions energy: -475.501 where: short stacking energy: -188.128 Base-Backbone interact. energy: -0.204 local terms energy: -228.927070 where: bonds (distance) C4'-P energy: -41.094 bonds (distance) P-C4' energy: -50.603 flat angles C4'-P-C4' energy: -58.158 flat angles P-C4'-P energy: -36.888 tors. eta vs tors. theta energy: -42.184 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -1104.256574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.256574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.071140 (E_RNA) where: Base-Base interactions energy: -752.309 where: short stacking energy: -319.401 Base-Backbone interact. energy: -0.864 local terms energy: -352.898137 where: bonds (distance) C4'-P energy: -60.838 bonds (distance) P-C4' energy: -73.558 flat angles C4'-P-C4' energy: -75.724 flat angles P-C4'-P energy: -44.216 tors. eta vs tors. theta energy: -98.563 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -1050.102133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.102133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.891369 (E_RNA) where: Base-Base interactions energy: -697.006 where: short stacking energy: -284.993 Base-Backbone interact. energy: -2.549 local terms energy: -352.336062 where: bonds (distance) C4'-P energy: -72.349 bonds (distance) P-C4' energy: -62.672 flat angles C4'-P-C4' energy: -73.764 flat angles P-C4'-P energy: -53.434 tors. eta vs tors. theta energy: -90.117 Dist. restrs. and SS energy: 1.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -1047.275568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.275568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.644797 (E_RNA) where: Base-Base interactions energy: -733.299 where: short stacking energy: -304.159 Base-Backbone interact. energy: -0.185 local terms energy: -314.161374 where: bonds (distance) C4'-P energy: -59.776 bonds (distance) P-C4' energy: -53.815 flat angles C4'-P-C4' energy: -67.505 flat angles P-C4'-P energy: -42.387 tors. eta vs tors. theta energy: -90.679 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -1031.815779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.815779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.955566 (E_RNA) where: Base-Base interactions energy: -715.852 where: short stacking energy: -287.141 Base-Backbone interact. energy: 0.640 local terms energy: -317.743938 where: bonds (distance) C4'-P energy: -54.708 bonds (distance) P-C4' energy: -54.697 flat angles C4'-P-C4' energy: -62.538 flat angles P-C4'-P energy: -51.756 tors. eta vs tors. theta energy: -94.045 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -939.171403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.171403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.760895 (E_RNA) where: Base-Base interactions energy: -637.965 where: short stacking energy: -264.688 Base-Backbone interact. energy: -2.023 local terms energy: -300.772820 where: bonds (distance) C4'-P energy: -58.983 bonds (distance) P-C4' energy: -66.024 flat angles C4'-P-C4' energy: -53.697 flat angles P-C4'-P energy: -39.430 tors. eta vs tors. theta energy: -82.639 Dist. restrs. and SS energy: 1.589 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -915.386933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.386933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.885596 (E_RNA) where: Base-Base interactions energy: -624.525 where: short stacking energy: -269.571 Base-Backbone interact. energy: -0.614 local terms energy: -290.746069 where: bonds (distance) C4'-P energy: -51.605 bonds (distance) P-C4' energy: -53.170 flat angles C4'-P-C4' energy: -69.545 flat angles P-C4'-P energy: -41.147 tors. eta vs tors. theta energy: -75.280 Dist. restrs. and SS energy: 0.499 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -861.937396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.937396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.994902 (E_RNA) where: Base-Base interactions energy: -593.334 where: short stacking energy: -230.547 Base-Backbone interact. energy: -1.515 local terms energy: -268.145177 where: bonds (distance) C4'-P energy: -47.182 bonds (distance) P-C4' energy: -60.898 flat angles C4'-P-C4' energy: -55.099 flat angles P-C4'-P energy: -37.133 tors. eta vs tors. theta energy: -67.834 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -820.904139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.904139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.365474 (E_RNA) where: Base-Base interactions energy: -561.320 where: short stacking energy: -224.517 Base-Backbone interact. energy: -0.163 local terms energy: -260.882461 where: bonds (distance) C4'-P energy: -49.578 bonds (distance) P-C4' energy: -61.903 flat angles C4'-P-C4' energy: -54.846 flat angles P-C4'-P energy: -36.391 tors. eta vs tors. theta energy: -58.164 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -743.470189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.470189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.406266 (E_RNA) where: Base-Base interactions energy: -475.481 where: short stacking energy: -199.514 Base-Backbone interact. energy: -2.621 local terms energy: -267.304381 where: bonds (distance) C4'-P energy: -45.641 bonds (distance) P-C4' energy: -65.085 flat angles C4'-P-C4' energy: -63.758 flat angles P-C4'-P energy: -40.483 tors. eta vs tors. theta energy: -52.337 Dist. restrs. and SS energy: 1.936 (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: 176 Temperature: 1.350000 Total energy: -725.171732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.171732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.662095 (E_RNA) where: Base-Base interactions energy: -500.125 where: short stacking energy: -203.158 Base-Backbone interact. energy: -2.290 local terms energy: -223.246386 where: bonds (distance) C4'-P energy: -48.953 bonds (distance) P-C4' energy: -42.468 flat angles C4'-P-C4' energy: -47.723 flat angles P-C4'-P energy: -34.515 tors. eta vs tors. theta energy: -49.587 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -1110.412317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.412317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.991102 (E_RNA) where: Base-Base interactions energy: -754.872 where: short stacking energy: -321.141 Base-Backbone interact. energy: -0.457 local terms energy: -356.662434 where: bonds (distance) C4'-P energy: -60.723 bonds (distance) P-C4' energy: -72.246 flat angles C4'-P-C4' energy: -78.628 flat angles P-C4'-P energy: -48.803 tors. eta vs tors. theta energy: -96.262 Dist. restrs. and SS energy: 1.579 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -1080.872247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.872247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.246660 (E_RNA) where: Base-Base interactions energy: -736.973 where: short stacking energy: -313.360 Base-Backbone interact. energy: -2.672 local terms energy: -342.601832 where: bonds (distance) C4'-P energy: -60.182 bonds (distance) P-C4' energy: -59.963 flat angles C4'-P-C4' energy: -75.586 flat angles P-C4'-P energy: -54.517 tors. eta vs tors. theta energy: -92.354 Dist. restrs. and SS energy: 1.374 (S_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: 177 Temperature: 1.000000 Total energy: -1050.475093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.475093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.915654 (E_RNA) where: Base-Base interactions energy: -720.098 where: short stacking energy: -298.769 Base-Backbone interact. energy: -0.246 local terms energy: -331.571843 where: bonds (distance) C4'-P energy: -66.558 bonds (distance) P-C4' energy: -52.510 flat angles C4'-P-C4' energy: -68.183 flat angles P-C4'-P energy: -52.759 tors. eta vs tors. theta energy: -91.563 Dist. restrs. and SS energy: 1.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -1003.192618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.192618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.317498 (E_RNA) where: Base-Base interactions energy: -689.482 where: short stacking energy: -279.405 Base-Backbone interact. energy: -0.060 local terms energy: -315.774755 where: bonds (distance) C4'-P energy: -61.328 bonds (distance) P-C4' energy: -53.030 flat angles C4'-P-C4' energy: -66.709 flat angles P-C4'-P energy: -52.383 tors. eta vs tors. theta energy: -82.325 Dist. restrs. and SS energy: 2.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -947.847882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.847882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.051005 (E_RNA) where: Base-Base interactions energy: -659.618 where: short stacking energy: -260.044 Base-Backbone interact. energy: -1.885 local terms energy: -287.548327 where: bonds (distance) C4'-P energy: -56.568 bonds (distance) P-C4' energy: -64.464 flat angles C4'-P-C4' energy: -56.277 flat angles P-C4'-P energy: -32.265 tors. eta vs tors. theta energy: -77.974 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -903.985970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.985970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.950610 (E_RNA) where: Base-Base interactions energy: -617.324 where: short stacking energy: -269.159 Base-Backbone interact. energy: -1.363 local terms energy: -286.264100 where: bonds (distance) C4'-P energy: -52.047 bonds (distance) P-C4' energy: -59.881 flat angles C4'-P-C4' energy: -68.138 flat angles P-C4'-P energy: -30.566 tors. eta vs tors. theta energy: -75.632 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -863.155155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.155155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.269470 (E_RNA) where: Base-Base interactions energy: -582.052 where: short stacking energy: -241.111 Base-Backbone interact. energy: -0.790 local terms energy: -282.427442 where: bonds (distance) C4'-P energy: -60.751 bonds (distance) P-C4' energy: -53.890 flat angles C4'-P-C4' energy: -61.456 flat angles P-C4'-P energy: -42.020 tors. eta vs tors. theta energy: -64.309 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -824.099077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.099077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.753006 (E_RNA) where: Base-Base interactions energy: -556.489 where: short stacking energy: -220.899 Base-Backbone interact. energy: -1.345 local terms energy: -266.918622 where: bonds (distance) C4'-P energy: -52.215 bonds (distance) P-C4' energy: -55.183 flat angles C4'-P-C4' energy: -57.387 flat angles P-C4'-P energy: -43.113 tors. eta vs tors. theta energy: -59.021 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -747.507600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.507600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.139332 (E_RNA) where: Base-Base interactions energy: -493.732 where: short stacking energy: -203.370 Base-Backbone interact. energy: -0.775 local terms energy: -253.631836 where: bonds (distance) C4'-P energy: -44.717 bonds (distance) P-C4' energy: -52.325 flat angles C4'-P-C4' energy: -59.551 flat angles P-C4'-P energy: -46.936 tors. eta vs tors. theta energy: -50.103 Dist. restrs. and SS energy: 0.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -691.610606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.610606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.909070 (E_RNA) where: Base-Base interactions energy: -472.505 where: short stacking energy: -186.836 Base-Backbone interact. energy: -1.297 local terms energy: -219.106974 where: bonds (distance) C4'-P energy: -41.054 bonds (distance) P-C4' energy: -42.160 flat angles C4'-P-C4' energy: -53.688 flat angles P-C4'-P energy: -35.532 tors. eta vs tors. theta energy: -46.674 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -1112.963163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.963163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.093283 (E_RNA) where: Base-Base interactions energy: -771.427 where: short stacking energy: -319.829 Base-Backbone interact. energy: -1.493 local terms energy: -342.172827 where: bonds (distance) C4'-P energy: -66.705 bonds (distance) P-C4' energy: -62.283 flat angles C4'-P-C4' energy: -64.780 flat angles P-C4'-P energy: -46.740 tors. eta vs tors. theta energy: -101.664 Dist. restrs. and SS energy: 2.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -1083.758649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.758649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.328314 (E_RNA) where: Base-Base interactions energy: -734.631 where: short stacking energy: -315.910 Base-Backbone interact. energy: -1.419 local terms energy: -348.278005 where: bonds (distance) C4'-P energy: -63.479 bonds (distance) P-C4' energy: -62.652 flat angles C4'-P-C4' energy: -71.286 flat angles P-C4'-P energy: -52.621 tors. eta vs tors. theta energy: -98.240 Dist. restrs. and SS energy: 0.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -1057.358458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.358458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.270943 (E_RNA) where: Base-Base interactions energy: -722.834 where: short stacking energy: -308.816 Base-Backbone interact. energy: -0.985 local terms energy: -334.452882 where: bonds (distance) C4'-P energy: -61.361 bonds (distance) P-C4' energy: -60.525 flat angles C4'-P-C4' energy: -66.616 flat angles P-C4'-P energy: -49.734 tors. eta vs tors. theta energy: -96.217 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -987.030676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.030676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.958595 (E_RNA) where: Base-Base interactions energy: -670.164 where: short stacking energy: -282.884 Base-Backbone interact. energy: -0.583 local terms energy: -317.211203 where: bonds (distance) C4'-P energy: -65.286 bonds (distance) P-C4' energy: -63.013 flat angles C4'-P-C4' energy: -67.914 flat angles P-C4'-P energy: -44.597 tors. eta vs tors. theta energy: -76.401 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -951.757829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.757829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.357871 (E_RNA) where: Base-Base interactions energy: -645.262 where: short stacking energy: -269.833 Base-Backbone interact. energy: -2.053 local terms energy: -306.042692 where: bonds (distance) C4'-P energy: -47.246 bonds (distance) P-C4' energy: -62.525 flat angles C4'-P-C4' energy: -69.121 flat angles P-C4'-P energy: -40.595 tors. eta vs tors. theta energy: -86.556 Dist. restrs. and SS energy: 1.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -915.248222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.248222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.452734 (E_RNA) where: Base-Base interactions energy: -634.589 where: short stacking energy: -282.244 Base-Backbone interact. energy: 0.950 local terms energy: -282.813943 where: bonds (distance) C4'-P energy: -45.294 bonds (distance) P-C4' energy: -52.380 flat angles C4'-P-C4' energy: -65.101 flat angles P-C4'-P energy: -31.998 tors. eta vs tors. theta energy: -88.041 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -828.903839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.903839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.196979 (E_RNA) where: Base-Base interactions energy: -575.776 where: short stacking energy: -241.327 Base-Backbone interact. energy: -0.698 local terms energy: -253.723411 where: bonds (distance) C4'-P energy: -59.519 bonds (distance) P-C4' energy: -47.584 flat angles C4'-P-C4' energy: -51.641 flat angles P-C4'-P energy: -37.866 tors. eta vs tors. theta energy: -57.113 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -814.610773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.610773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.906707 (E_RNA) where: Base-Base interactions energy: -558.550 where: short stacking energy: -220.648 Base-Backbone interact. energy: 0.290 local terms energy: -257.646821 where: bonds (distance) C4'-P energy: -40.590 bonds (distance) P-C4' energy: -55.895 flat angles C4'-P-C4' energy: -62.909 flat angles P-C4'-P energy: -30.523 tors. eta vs tors. theta energy: -67.729 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -745.798189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.798189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.761968 (E_RNA) where: Base-Base interactions energy: -525.384 where: short stacking energy: -215.330 Base-Backbone interact. energy: -0.903 local terms energy: -220.475040 where: bonds (distance) C4'-P energy: -38.729 bonds (distance) P-C4' energy: -51.763 flat angles C4'-P-C4' energy: -45.057 flat angles P-C4'-P energy: -36.835 tors. eta vs tors. theta energy: -48.092 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -709.667615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.667615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.120481 (E_RNA) where: Base-Base interactions energy: -489.537 where: short stacking energy: -199.980 Base-Backbone interact. energy: 0.483 local terms energy: -222.066564 where: bonds (distance) C4'-P energy: -40.948 bonds (distance) P-C4' energy: -46.758 flat angles C4'-P-C4' energy: -49.811 flat angles P-C4'-P energy: -35.662 tors. eta vs tors. theta energy: -48.888 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -1088.982545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.982545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.736906 (E_RNA) where: Base-Base interactions energy: -746.260 where: short stacking energy: -307.834 Base-Backbone interact. energy: -2.336 local terms energy: -341.140042 where: bonds (distance) C4'-P energy: -64.124 bonds (distance) P-C4' energy: -68.888 flat angles C4'-P-C4' energy: -69.440 flat angles P-C4'-P energy: -43.195 tors. eta vs tors. theta energy: -95.494 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -1064.170995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.170995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.418689 (E_RNA) where: Base-Base interactions energy: -728.359 where: short stacking energy: -306.790 Base-Backbone interact. energy: -1.215 local terms energy: -335.844655 where: bonds (distance) C4'-P energy: -62.125 bonds (distance) P-C4' energy: -57.967 flat angles C4'-P-C4' energy: -69.145 flat angles P-C4'-P energy: -46.525 tors. eta vs tors. theta energy: -100.082 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -1050.178484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.178484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.604429 (E_RNA) where: Base-Base interactions energy: -715.926 where: short stacking energy: -289.892 Base-Backbone interact. energy: -2.407 local terms energy: -332.271424 where: bonds (distance) C4'-P energy: -63.699 bonds (distance) P-C4' energy: -54.191 flat angles C4'-P-C4' energy: -71.686 flat angles P-C4'-P energy: -53.625 tors. eta vs tors. theta energy: -89.070 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -1001.099549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.099549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.579950 (E_RNA) where: Base-Base interactions energy: -691.330 where: short stacking energy: -289.753 Base-Backbone interact. energy: 0.695 local terms energy: -310.945441 where: bonds (distance) C4'-P energy: -56.605 bonds (distance) P-C4' energy: -49.608 flat angles C4'-P-C4' energy: -65.224 flat angles P-C4'-P energy: -44.518 tors. eta vs tors. theta energy: -94.991 Dist. restrs. and SS energy: 0.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -955.611769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.611769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.433009 (E_RNA) where: Base-Base interactions energy: -642.795 where: short stacking energy: -256.255 Base-Backbone interact. energy: -0.172 local terms energy: -313.465982 where: bonds (distance) C4'-P energy: -58.874 bonds (distance) P-C4' energy: -63.005 flat angles C4'-P-C4' energy: -66.692 flat angles P-C4'-P energy: -48.340 tors. eta vs tors. theta energy: -76.555 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -912.320895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.320895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.220032 (E_RNA) where: Base-Base interactions energy: -612.137 where: short stacking energy: -258.223 Base-Backbone interact. energy: -0.727 local terms energy: -300.355497 where: bonds (distance) C4'-P energy: -48.033 bonds (distance) P-C4' energy: -58.714 flat angles C4'-P-C4' energy: -62.690 flat angles P-C4'-P energy: -46.601 tors. eta vs tors. theta energy: -84.318 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -850.501126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.501126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.109707 (E_RNA) where: Base-Base interactions energy: -573.378 where: short stacking energy: -213.869 Base-Backbone interact. energy: -2.152 local terms energy: -275.580188 where: bonds (distance) C4'-P energy: -56.373 bonds (distance) P-C4' energy: -53.819 flat angles C4'-P-C4' energy: -62.293 flat angles P-C4'-P energy: -37.163 tors. eta vs tors. theta energy: -65.932 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -775.576588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.576588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.312347 (E_RNA) where: Base-Base interactions energy: -524.259 where: short stacking energy: -215.600 Base-Backbone interact. energy: -0.887 local terms energy: -251.165901 where: bonds (distance) C4'-P energy: -56.413 bonds (distance) P-C4' energy: -45.920 flat angles C4'-P-C4' energy: -58.117 flat angles P-C4'-P energy: -34.403 tors. eta vs tors. theta energy: -56.314 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -766.530504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.530504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.557868 (E_RNA) where: Base-Base interactions energy: -516.019 where: short stacking energy: -196.843 Base-Backbone interact. energy: -0.869 local terms energy: -250.669282 where: bonds (distance) C4'-P energy: -41.698 bonds (distance) P-C4' energy: -49.843 flat angles C4'-P-C4' energy: -58.469 flat angles P-C4'-P energy: -40.429 tors. eta vs tors. theta energy: -60.230 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -728.736974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.736974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.317613 (E_RNA) where: Base-Base interactions energy: -506.831 where: short stacking energy: -206.667 Base-Backbone interact. energy: -0.668 local terms energy: -222.818074 where: bonds (distance) C4'-P energy: -40.642 bonds (distance) P-C4' energy: -46.827 flat angles C4'-P-C4' energy: -60.563 flat angles P-C4'-P energy: -31.404 tors. eta vs tors. theta energy: -43.382 Dist. restrs. and SS energy: 1.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -1098.950455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.950455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.986587 (E_RNA) where: Base-Base interactions energy: -752.034 where: short stacking energy: -329.364 Base-Backbone interact. energy: -3.061 local terms energy: -344.891613 where: bonds (distance) C4'-P energy: -50.813 bonds (distance) P-C4' energy: -64.294 flat angles C4'-P-C4' energy: -77.563 flat angles P-C4'-P energy: -48.045 tors. eta vs tors. theta energy: -104.176 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -1062.443902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.443902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.270823 (E_RNA) where: Base-Base interactions energy: -725.850 where: short stacking energy: -309.370 Base-Backbone interact. energy: -1.167 local terms energy: -336.253959 where: bonds (distance) C4'-P energy: -67.335 bonds (distance) P-C4' energy: -58.814 flat angles C4'-P-C4' energy: -68.474 flat angles P-C4'-P energy: -51.495 tors. eta vs tors. theta energy: -90.136 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -1029.101437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.101437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.794297 (E_RNA) where: Base-Base interactions energy: -698.258 where: short stacking energy: -307.367 Base-Backbone interact. energy: -3.168 local terms energy: -329.368044 where: bonds (distance) C4'-P energy: -60.779 bonds (distance) P-C4' energy: -62.783 flat angles C4'-P-C4' energy: -62.817 flat angles P-C4'-P energy: -48.173 tors. eta vs tors. theta energy: -94.817 Dist. restrs. and SS energy: 1.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -1028.349393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.349393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.799219 (E_RNA) where: Base-Base interactions energy: -726.212 where: short stacking energy: -295.783 Base-Backbone interact. energy: -0.465 local terms energy: -302.122419 where: bonds (distance) C4'-P energy: -56.477 bonds (distance) P-C4' energy: -49.833 flat angles C4'-P-C4' energy: -71.944 flat angles P-C4'-P energy: -34.619 tors. eta vs tors. theta energy: -89.249 Dist. restrs. and SS energy: 0.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -979.501013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.501013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.778619 (E_RNA) where: Base-Base interactions energy: -663.582 where: short stacking energy: -286.501 Base-Backbone interact. energy: -1.049 local terms energy: -316.147895 where: bonds (distance) C4'-P energy: -65.680 bonds (distance) P-C4' energy: -65.048 flat angles C4'-P-C4' energy: -56.897 flat angles P-C4'-P energy: -44.825 tors. eta vs tors. theta energy: -83.699 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -905.256316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.256316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.936427 (E_RNA) where: Base-Base interactions energy: -629.647 where: short stacking energy: -255.272 Base-Backbone interact. energy: 0.223 local terms energy: -276.512138 where: bonds (distance) C4'-P energy: -44.145 bonds (distance) P-C4' energy: -67.013 flat angles C4'-P-C4' energy: -60.085 flat angles P-C4'-P energy: -35.548 tors. eta vs tors. theta energy: -69.722 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -863.580051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.580051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.303358 (E_RNA) where: Base-Base interactions energy: -593.190 where: short stacking energy: -245.788 Base-Backbone interact. energy: 0.286 local terms energy: -272.399433 where: bonds (distance) C4'-P energy: -45.732 bonds (distance) P-C4' energy: -61.204 flat angles C4'-P-C4' energy: -66.844 flat angles P-C4'-P energy: -28.535 tors. eta vs tors. theta energy: -70.085 Dist. restrs. and SS energy: 1.723 (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: 1 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -779.433831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.433831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.905627 (E_RNA) where: Base-Base interactions energy: -549.249 where: short stacking energy: -225.907 Base-Backbone interact. energy: -0.449 local terms energy: -230.206894 where: bonds (distance) C4'-P energy: -56.512 bonds (distance) P-C4' energy: -43.186 flat angles C4'-P-C4' energy: -48.262 flat angles P-C4'-P energy: -27.287 tors. eta vs tors. theta energy: -54.960 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -785.863378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.863378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.560156 (E_RNA) where: Base-Base interactions energy: -542.089 where: short stacking energy: -213.957 Base-Backbone interact. energy: 0.735 local terms energy: -245.205912 where: bonds (distance) C4'-P energy: -41.113 bonds (distance) P-C4' energy: -52.293 flat angles C4'-P-C4' energy: -61.931 flat angles P-C4'-P energy: -31.010 tors. eta vs tors. theta energy: -58.859 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -759.113023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.113023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.199517 (E_RNA) where: Base-Base interactions energy: -520.119 where: short stacking energy: -206.031 Base-Backbone interact. energy: -0.392 local terms energy: -239.688210 where: bonds (distance) C4'-P energy: -48.399 bonds (distance) P-C4' energy: -46.585 flat angles C4'-P-C4' energy: -55.192 flat angles P-C4'-P energy: -44.133 tors. eta vs tors. theta energy: -45.380 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -1108.506797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.506797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.186337 (E_RNA) where: Base-Base interactions energy: -750.492 where: short stacking energy: -315.385 Base-Backbone interact. energy: -1.885 local terms energy: -356.809123 where: bonds (distance) C4'-P energy: -69.006 bonds (distance) P-C4' energy: -58.385 flat angles C4'-P-C4' energy: -75.605 flat angles P-C4'-P energy: -47.302 tors. eta vs tors. theta energy: -106.512 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -1048.811827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.811827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.467222 (E_RNA) where: Base-Base interactions energy: -717.273 where: short stacking energy: -315.091 Base-Backbone interact. energy: -2.209 local terms energy: -331.985087 where: bonds (distance) C4'-P energy: -63.058 bonds (distance) P-C4' energy: -62.396 flat angles C4'-P-C4' energy: -67.037 flat angles P-C4'-P energy: -45.830 tors. eta vs tors. theta energy: -93.665 Dist. restrs. and SS energy: 2.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -1028.679714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.679714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.996573 (E_RNA) where: Base-Base interactions energy: -702.838 where: short stacking energy: -288.717 Base-Backbone interact. energy: -1.634 local terms energy: -325.524549 where: bonds (distance) C4'-P energy: -59.997 bonds (distance) P-C4' energy: -63.169 flat angles C4'-P-C4' energy: -75.445 flat angles P-C4'-P energy: -37.665 tors. eta vs tors. theta energy: -89.248 Dist. restrs. and SS energy: 1.317 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -1030.195575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.195575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.201789 (E_RNA) where: Base-Base interactions energy: -707.432 where: short stacking energy: -296.983 Base-Backbone interact. energy: -1.358 local terms energy: -322.411564 where: bonds (distance) C4'-P energy: -64.743 bonds (distance) P-C4' energy: -62.101 flat angles C4'-P-C4' energy: -61.452 flat angles P-C4'-P energy: -52.737 tors. eta vs tors. theta energy: -81.378 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -961.078602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.078602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.393455 (E_RNA) where: Base-Base interactions energy: -665.102 where: short stacking energy: -261.464 Base-Backbone interact. energy: -1.050 local terms energy: -296.241260 where: bonds (distance) C4'-P energy: -51.478 bonds (distance) P-C4' energy: -59.575 flat angles C4'-P-C4' energy: -55.398 flat angles P-C4'-P energy: -47.527 tors. eta vs tors. theta energy: -82.264 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -881.507662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.507662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.945053 (E_RNA) where: Base-Base interactions energy: -604.522 where: short stacking energy: -250.048 Base-Backbone interact. energy: -1.708 local terms energy: -276.715370 where: bonds (distance) C4'-P energy: -45.260 bonds (distance) P-C4' energy: -55.621 flat angles C4'-P-C4' energy: -58.267 flat angles P-C4'-P energy: -54.498 tors. eta vs tors. theta energy: -63.069 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -867.483900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.483900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.309569 (E_RNA) where: Base-Base interactions energy: -587.236 where: short stacking energy: -237.081 Base-Backbone interact. energy: -3.500 local terms energy: -277.573211 where: bonds (distance) C4'-P energy: -50.094 bonds (distance) P-C4' energy: -63.315 flat angles C4'-P-C4' energy: -48.290 flat angles P-C4'-P energy: -43.399 tors. eta vs tors. theta energy: -72.474 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -813.854170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.854170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.649845 (E_RNA) where: Base-Base interactions energy: -536.079 where: short stacking energy: -242.363 Base-Backbone interact. energy: -1.337 local terms energy: -278.233132 where: bonds (distance) C4'-P energy: -65.668 bonds (distance) P-C4' energy: -63.147 flat angles C4'-P-C4' energy: -55.902 flat angles P-C4'-P energy: -30.555 tors. eta vs tors. theta energy: -62.961 Dist. restrs. and SS energy: 1.796 (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: 4 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -755.130020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.130020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.197617 (E_RNA) where: Base-Base interactions energy: -506.459 where: short stacking energy: -186.177 Base-Backbone interact. energy: -0.977 local terms energy: -248.761748 where: bonds (distance) C4'-P energy: -50.314 bonds (distance) P-C4' energy: -54.710 flat angles C4'-P-C4' energy: -56.879 flat angles P-C4'-P energy: -28.760 tors. eta vs tors. theta energy: -58.099 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -732.865898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.865898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.889583 (E_RNA) where: Base-Base interactions energy: -494.764 where: short stacking energy: -202.802 Base-Backbone interact. energy: 1.509 local terms energy: -241.635006 where: bonds (distance) C4'-P energy: -43.169 bonds (distance) P-C4' energy: -45.856 flat angles C4'-P-C4' energy: -59.218 flat angles P-C4'-P energy: -35.620 tors. eta vs tors. theta energy: -57.772 Dist. restrs. and SS energy: 2.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -1094.359262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.359262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.941773 (E_RNA) where: Base-Base interactions energy: -748.996 where: short stacking energy: -323.642 Base-Backbone interact. energy: -2.156 local terms energy: -343.790414 where: bonds (distance) C4'-P energy: -68.662 bonds (distance) P-C4' energy: -66.417 flat angles C4'-P-C4' energy: -65.452 flat angles P-C4'-P energy: -45.129 tors. eta vs tors. theta energy: -98.131 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -1066.033716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.033716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.658123 (E_RNA) where: Base-Base interactions energy: -728.257 where: short stacking energy: -310.929 Base-Backbone interact. energy: -2.269 local terms energy: -336.131898 where: bonds (distance) C4'-P energy: -59.329 bonds (distance) P-C4' energy: -60.729 flat angles C4'-P-C4' energy: -70.460 flat angles P-C4'-P energy: -52.038 tors. eta vs tors. theta energy: -93.576 Dist. restrs. and SS energy: 0.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -1025.149077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.149077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.265199 (E_RNA) where: Base-Base interactions energy: -684.887 where: short stacking energy: -283.113 Base-Backbone interact. energy: -0.822 local terms energy: -340.556234 where: bonds (distance) C4'-P energy: -65.541 bonds (distance) P-C4' energy: -71.756 flat angles C4'-P-C4' energy: -71.539 flat angles P-C4'-P energy: -42.195 tors. eta vs tors. theta energy: -89.526 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -998.110303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.110303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.763317 (E_RNA) where: Base-Base interactions energy: -686.370 where: short stacking energy: -289.606 Base-Backbone interact. energy: -1.388 local terms energy: -312.004852 where: bonds (distance) C4'-P energy: -61.391 bonds (distance) P-C4' energy: -52.790 flat angles C4'-P-C4' energy: -66.776 flat angles P-C4'-P energy: -45.258 tors. eta vs tors. theta energy: -85.790 Dist. restrs. and SS energy: 1.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -995.657001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.657001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.116258 (E_RNA) where: Base-Base interactions energy: -675.134 where: short stacking energy: -293.214 Base-Backbone interact. energy: 0.602 local terms energy: -322.585017 where: bonds (distance) C4'-P energy: -56.543 bonds (distance) P-C4' energy: -59.864 flat angles C4'-P-C4' energy: -76.287 flat angles P-C4'-P energy: -39.599 tors. eta vs tors. theta energy: -90.292 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -824.507604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.507604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.135867 (E_RNA) where: Base-Base interactions energy: -577.954 where: short stacking energy: -237.847 Base-Backbone interact. energy: -1.254 local terms energy: -245.927344 where: bonds (distance) C4'-P energy: -37.173 bonds (distance) P-C4' energy: -56.705 flat angles C4'-P-C4' energy: -51.748 flat angles P-C4'-P energy: -35.802 tors. eta vs tors. theta energy: -64.498 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -885.610160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.610160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.664407 (E_RNA) where: Base-Base interactions energy: -605.827 where: short stacking energy: -257.409 Base-Backbone interact. energy: 1.408 local terms energy: -283.246083 where: bonds (distance) C4'-P energy: -50.109 bonds (distance) P-C4' energy: -59.507 flat angles C4'-P-C4' energy: -56.104 flat angles P-C4'-P energy: -42.318 tors. eta vs tors. theta energy: -75.208 Dist. restrs. and SS energy: 2.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -801.099273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.099273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.507197 (E_RNA) where: Base-Base interactions energy: -537.295 where: short stacking energy: -213.716 Base-Backbone interact. energy: -0.603 local terms energy: -263.609248 where: bonds (distance) C4'-P energy: -56.777 bonds (distance) P-C4' energy: -50.466 flat angles C4'-P-C4' energy: -66.065 flat angles P-C4'-P energy: -35.157 tors. eta vs tors. theta energy: -55.144 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -739.348820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.348820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.152794 (E_RNA) where: Base-Base interactions energy: -471.830 where: short stacking energy: -181.845 Base-Backbone interact. energy: 1.600 local terms energy: -269.923470 where: bonds (distance) C4'-P energy: -57.366 bonds (distance) P-C4' energy: -59.932 flat angles C4'-P-C4' energy: -60.548 flat angles P-C4'-P energy: -45.882 tors. eta vs tors. theta energy: -46.196 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -725.334755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.334755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.781985 (E_RNA) where: Base-Base interactions energy: -493.815 where: short stacking energy: -192.505 Base-Backbone interact. energy: -0.610 local terms energy: -232.356623 where: bonds (distance) C4'-P energy: -58.066 bonds (distance) P-C4' energy: -43.149 flat angles C4'-P-C4' energy: -53.488 flat angles P-C4'-P energy: -30.997 tors. eta vs tors. theta energy: -46.657 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -1096.639390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.639390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.589735 (E_RNA) where: Base-Base interactions energy: -770.911 where: short stacking energy: -322.681 Base-Backbone interact. energy: -2.364 local terms energy: -324.314640 where: bonds (distance) C4'-P energy: -65.359 bonds (distance) P-C4' energy: -52.350 flat angles C4'-P-C4' energy: -69.193 flat angles P-C4'-P energy: -42.893 tors. eta vs tors. theta energy: -94.519 Dist. restrs. and SS energy: 0.950 (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: 9 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -1069.898236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.898236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.839531 (E_RNA) where: Base-Base interactions energy: -724.533 where: short stacking energy: -293.094 Base-Backbone interact. energy: -1.499 local terms energy: -344.807765 where: bonds (distance) C4'-P energy: -67.592 bonds (distance) P-C4' energy: -65.336 flat angles C4'-P-C4' energy: -74.220 flat angles P-C4'-P energy: -45.140 tors. eta vs tors. theta energy: -92.520 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -1021.306221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.306221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.103292 (E_RNA) where: Base-Base interactions energy: -708.963 where: short stacking energy: -281.436 Base-Backbone interact. energy: -4.281 local terms energy: -308.860150 where: bonds (distance) C4'-P energy: -61.159 bonds (distance) P-C4' energy: -64.545 flat angles C4'-P-C4' energy: -60.842 flat angles P-C4'-P energy: -38.810 tors. eta vs tors. theta energy: -83.504 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -1009.735519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.735519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.345212 (E_RNA) where: Base-Base interactions energy: -698.344 where: short stacking energy: -295.448 Base-Backbone interact. energy: 4.421 local terms energy: -316.421978 where: bonds (distance) C4'-P energy: -58.064 bonds (distance) P-C4' energy: -58.176 flat angles C4'-P-C4' energy: -64.996 flat angles P-C4'-P energy: -43.204 tors. eta vs tors. theta energy: -91.982 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -1002.689040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.689040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.396376 (E_RNA) where: Base-Base interactions energy: -682.280 where: short stacking energy: -289.812 Base-Backbone interact. energy: -1.022 local terms energy: -321.094367 where: bonds (distance) C4'-P energy: -59.952 bonds (distance) P-C4' energy: -58.658 flat angles C4'-P-C4' energy: -65.621 flat angles P-C4'-P energy: -41.236 tors. eta vs tors. theta energy: -95.626 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -915.550186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.550186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.169611 (E_RNA) where: Base-Base interactions energy: -607.264 where: short stacking energy: -268.231 Base-Backbone interact. energy: -0.963 local terms energy: -308.942696 where: bonds (distance) C4'-P energy: -62.165 bonds (distance) P-C4' energy: -45.117 flat angles C4'-P-C4' energy: -66.212 flat angles P-C4'-P energy: -50.263 tors. eta vs tors. theta energy: -85.186 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -839.200587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.200587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.088848 (E_RNA) where: Base-Base interactions energy: -569.046 where: short stacking energy: -233.396 Base-Backbone interact. energy: 0.681 local terms energy: -271.724238 where: bonds (distance) C4'-P energy: -56.456 bonds (distance) P-C4' energy: -53.381 flat angles C4'-P-C4' energy: -55.004 flat angles P-C4'-P energy: -42.205 tors. eta vs tors. theta energy: -64.678 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -845.143203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.143203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.876629 (E_RNA) where: Base-Base interactions energy: -551.216 where: short stacking energy: -245.892 Base-Backbone interact. energy: -1.636 local terms energy: -293.024567 where: bonds (distance) C4'-P energy: -60.711 bonds (distance) P-C4' energy: -59.597 flat angles C4'-P-C4' energy: -68.780 flat angles P-C4'-P energy: -30.833 tors. eta vs tors. theta energy: -73.104 Dist. restrs. and SS energy: 0.733 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -746.699675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.699675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.561589 (E_RNA) where: Base-Base interactions energy: -496.379 where: short stacking energy: -189.744 Base-Backbone interact. energy: -0.881 local terms energy: -250.302520 where: bonds (distance) C4'-P energy: -52.113 bonds (distance) P-C4' energy: -60.538 flat angles C4'-P-C4' energy: -51.728 flat angles P-C4'-P energy: -35.940 tors. eta vs tors. theta energy: -49.983 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -693.477818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.477818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.176997 (E_RNA) where: Base-Base interactions energy: -468.849 where: short stacking energy: -182.817 Base-Backbone interact. energy: 0.061 local terms energy: -227.388484 where: bonds (distance) C4'-P energy: -46.194 bonds (distance) P-C4' energy: -56.767 flat angles C4'-P-C4' energy: -55.378 flat angles P-C4'-P energy: -17.710 tors. eta vs tors. theta energy: -51.339 Dist. restrs. and SS energy: 2.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -1095.060185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.060185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.893464 (E_RNA) where: Base-Base interactions energy: -760.796 where: short stacking energy: -325.252 Base-Backbone interact. energy: -0.697 local terms energy: -335.400797 where: bonds (distance) C4'-P energy: -53.318 bonds (distance) P-C4' energy: -64.171 flat angles C4'-P-C4' energy: -67.325 flat angles P-C4'-P energy: -51.130 tors. eta vs tors. theta energy: -99.457 Dist. restrs. and SS energy: 1.833 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -1066.923096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.923096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.476465 (E_RNA) where: Base-Base interactions energy: -718.789 where: short stacking energy: -298.640 Base-Backbone interact. energy: -2.397 local terms energy: -346.290182 where: bonds (distance) C4'-P energy: -62.494 bonds (distance) P-C4' energy: -66.876 flat angles C4'-P-C4' energy: -74.166 flat angles P-C4'-P energy: -54.204 tors. eta vs tors. theta energy: -88.549 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -1019.802248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.802248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.876138 (E_RNA) where: Base-Base interactions energy: -697.747 where: short stacking energy: -287.195 Base-Backbone interact. energy: -4.222 local terms energy: -318.908014 where: bonds (distance) C4'-P energy: -53.900 bonds (distance) P-C4' energy: -65.607 flat angles C4'-P-C4' energy: -70.631 flat angles P-C4'-P energy: -45.737 tors. eta vs tors. theta energy: -83.032 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -1021.846446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.846446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.190458 (E_RNA) where: Base-Base interactions energy: -694.637 where: short stacking energy: -276.420 Base-Backbone interact. energy: 0.745 local terms energy: -328.298138 where: bonds (distance) C4'-P energy: -66.725 bonds (distance) P-C4' energy: -57.269 flat angles C4'-P-C4' energy: -64.918 flat angles P-C4'-P energy: -50.284 tors. eta vs tors. theta energy: -89.102 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -989.455649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.455649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.498434 (E_RNA) where: Base-Base interactions energy: -672.105 where: short stacking energy: -274.706 Base-Backbone interact. energy: -0.937 local terms energy: -317.456889 where: bonds (distance) C4'-P energy: -61.546 bonds (distance) P-C4' energy: -70.255 flat angles C4'-P-C4' energy: -64.417 flat angles P-C4'-P energy: -40.676 tors. eta vs tors. theta energy: -80.563 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -946.272860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.272860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.855638 (E_RNA) where: Base-Base interactions energy: -645.900 where: short stacking energy: -253.402 Base-Backbone interact. energy: -1.639 local terms energy: -299.316257 where: bonds (distance) C4'-P energy: -48.428 bonds (distance) P-C4' energy: -53.423 flat angles C4'-P-C4' energy: -66.403 flat angles P-C4'-P energy: -48.389 tors. eta vs tors. theta energy: -82.672 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -867.805604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.805604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.170557 (E_RNA) where: Base-Base interactions energy: -569.293 where: short stacking energy: -243.753 Base-Backbone interact. energy: -0.448 local terms energy: -299.429269 where: bonds (distance) C4'-P energy: -58.696 bonds (distance) P-C4' energy: -44.287 flat angles C4'-P-C4' energy: -72.641 flat angles P-C4'-P energy: -47.919 tors. eta vs tors. theta energy: -75.887 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -819.060882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.060882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.901973 (E_RNA) where: Base-Base interactions energy: -549.712 where: short stacking energy: -232.737 Base-Backbone interact. energy: 4.334 local terms energy: -274.523636 where: bonds (distance) C4'-P energy: -61.323 bonds (distance) P-C4' energy: -50.003 flat angles C4'-P-C4' energy: -66.658 flat angles P-C4'-P energy: -35.152 tors. eta vs tors. theta energy: -61.388 Dist. restrs. and SS energy: 0.841 (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: 4 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -768.809538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.809538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.897755 (E_RNA) where: Base-Base interactions energy: -515.730 where: short stacking energy: -200.528 Base-Backbone interact. energy: -1.868 local terms energy: -255.300546 where: bonds (distance) C4'-P energy: -53.964 bonds (distance) P-C4' energy: -58.611 flat angles C4'-P-C4' energy: -63.702 flat angles P-C4'-P energy: -31.469 tors. eta vs tors. theta energy: -47.555 Dist. restrs. and SS energy: 4.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -718.837248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.837248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.690450 (E_RNA) where: Base-Base interactions energy: -482.697 where: short stacking energy: -175.056 Base-Backbone interact. energy: 0.831 local terms energy: -238.824412 where: bonds (distance) C4'-P energy: -60.947 bonds (distance) P-C4' energy: -47.804 flat angles C4'-P-C4' energy: -55.967 flat angles P-C4'-P energy: -30.419 tors. eta vs tors. theta energy: -43.686 Dist. restrs. and SS energy: 1.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -1107.470517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.470517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.376450 (E_RNA) where: Base-Base interactions energy: -762.030 where: short stacking energy: -340.199 Base-Backbone interact. energy: -0.845 local terms energy: -345.501056 where: bonds (distance) C4'-P energy: -60.132 bonds (distance) P-C4' energy: -64.554 flat angles C4'-P-C4' energy: -72.485 flat angles P-C4'-P energy: -39.404 tors. eta vs tors. theta energy: -108.927 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -1092.671794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.671794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.520486 (E_RNA) where: Base-Base interactions energy: -748.475 where: short stacking energy: -301.936 Base-Backbone interact. energy: -2.461 local terms energy: -342.584376 where: bonds (distance) C4'-P energy: -66.327 bonds (distance) P-C4' energy: -69.452 flat angles C4'-P-C4' energy: -67.075 flat angles P-C4'-P energy: -50.266 tors. eta vs tors. theta energy: -89.463 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -1034.674059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.674059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.316874 (E_RNA) where: Base-Base interactions energy: -708.364 where: short stacking energy: -290.160 Base-Backbone interact. energy: -1.346 local terms energy: -325.606319 where: bonds (distance) C4'-P energy: -55.910 bonds (distance) P-C4' energy: -69.655 flat angles C4'-P-C4' energy: -68.237 flat angles P-C4'-P energy: -44.642 tors. eta vs tors. theta energy: -87.162 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -1018.925378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.925378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.491844 (E_RNA) where: Base-Base interactions energy: -696.089 where: short stacking energy: -294.715 Base-Backbone interact. energy: 1.354 local terms energy: -324.757492 where: bonds (distance) C4'-P energy: -57.799 bonds (distance) P-C4' energy: -62.740 flat angles C4'-P-C4' energy: -67.231 flat angles P-C4'-P energy: -46.436 tors. eta vs tors. theta energy: -90.551 Dist. restrs. and SS energy: 0.566 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -975.883476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.883476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.573887 (E_RNA) where: Base-Base interactions energy: -670.103 where: short stacking energy: -282.861 Base-Backbone interact. energy: -0.644 local terms energy: -305.827171 where: bonds (distance) C4'-P energy: -53.211 bonds (distance) P-C4' energy: -54.848 flat angles C4'-P-C4' energy: -61.699 flat angles P-C4'-P energy: -41.935 tors. eta vs tors. theta energy: -94.134 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -888.010567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.010567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.018330 (E_RNA) where: Base-Base interactions energy: -587.116 where: short stacking energy: -249.049 Base-Backbone interact. energy: -1.070 local terms energy: -300.832338 where: bonds (distance) C4'-P energy: -66.712 bonds (distance) P-C4' energy: -57.657 flat angles C4'-P-C4' energy: -60.836 flat angles P-C4'-P energy: -38.162 tors. eta vs tors. theta energy: -77.465 Dist. restrs. and SS energy: 1.008 (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: 185 Temperature: 1.200000 Total energy: -890.487793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.487793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.819068 (E_RNA) where: Base-Base interactions energy: -596.287 where: short stacking energy: -242.635 Base-Backbone interact. energy: -0.527 local terms energy: -296.005585 where: bonds (distance) C4'-P energy: -47.988 bonds (distance) P-C4' energy: -64.293 flat angles C4'-P-C4' energy: -70.544 flat angles P-C4'-P energy: -45.332 tors. eta vs tors. theta energy: -67.848 Dist. restrs. and SS energy: 2.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -809.959126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.959126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.275540 (E_RNA) where: Base-Base interactions energy: -534.521 where: short stacking energy: -221.012 Base-Backbone interact. energy: -1.534 local terms energy: -276.221288 where: bonds (distance) C4'-P energy: -47.592 bonds (distance) P-C4' energy: -57.868 flat angles C4'-P-C4' energy: -61.781 flat angles P-C4'-P energy: -43.737 tors. eta vs tors. theta energy: -65.243 Dist. restrs. and SS energy: 2.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -793.175125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.175125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.935356 (E_RNA) where: Base-Base interactions energy: -533.182 where: short stacking energy: -214.572 Base-Backbone interact. energy: 3.032 local terms energy: -263.785338 where: bonds (distance) C4'-P energy: -49.709 bonds (distance) P-C4' energy: -54.690 flat angles C4'-P-C4' energy: -56.989 flat angles P-C4'-P energy: -36.691 tors. eta vs tors. theta energy: -65.707 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -674.199226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.199226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.923622 (E_RNA) where: Base-Base interactions energy: -439.552 where: short stacking energy: -179.568 Base-Backbone interact. energy: 0.796 local terms energy: -237.167508 where: bonds (distance) C4'-P energy: -49.022 bonds (distance) P-C4' energy: -59.853 flat angles C4'-P-C4' energy: -52.693 flat angles P-C4'-P energy: -34.831 tors. eta vs tors. theta energy: -40.770 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -1111.873272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.873272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.892908 (E_RNA) where: Base-Base interactions energy: -756.667 where: short stacking energy: -326.696 Base-Backbone interact. energy: -0.243 local terms energy: -355.983356 where: bonds (distance) C4'-P energy: -73.874 bonds (distance) P-C4' energy: -65.945 flat angles C4'-P-C4' energy: -62.735 flat angles P-C4'-P energy: -51.261 tors. eta vs tors. theta energy: -102.168 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -1107.347325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.347325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.314600 (E_RNA) where: Base-Base interactions energy: -757.589 where: short stacking energy: -329.726 Base-Backbone interact. energy: -0.969 local terms energy: -349.756574 where: bonds (distance) C4'-P energy: -69.390 bonds (distance) P-C4' energy: -63.953 flat angles C4'-P-C4' energy: -68.662 flat angles P-C4'-P energy: -41.422 tors. eta vs tors. theta energy: -106.330 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -1022.457710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.457710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.924028 (E_RNA) where: Base-Base interactions energy: -683.718 where: short stacking energy: -289.354 Base-Backbone interact. energy: -1.604 local terms energy: -337.601773 where: bonds (distance) C4'-P energy: -61.034 bonds (distance) P-C4' energy: -61.863 flat angles C4'-P-C4' energy: -67.152 flat angles P-C4'-P energy: -54.263 tors. eta vs tors. theta energy: -93.289 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -1002.003097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.003097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.320765 (E_RNA) where: Base-Base interactions energy: -672.432 where: short stacking energy: -281.014 Base-Backbone interact. energy: -1.002 local terms energy: -329.886606 where: bonds (distance) C4'-P energy: -58.580 bonds (distance) P-C4' energy: -65.446 flat angles C4'-P-C4' energy: -73.538 flat angles P-C4'-P energy: -49.739 tors. eta vs tors. theta energy: -82.583 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -993.939572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.939572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.535707 (E_RNA) where: Base-Base interactions energy: -674.537 where: short stacking energy: -284.570 Base-Backbone interact. energy: 0.568 local terms energy: -321.566718 where: bonds (distance) C4'-P energy: -60.298 bonds (distance) P-C4' energy: -57.191 flat angles C4'-P-C4' energy: -64.551 flat angles P-C4'-P energy: -47.288 tors. eta vs tors. theta energy: -92.239 Dist. restrs. and SS energy: 1.596 (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: 186 Temperature: 1.150000 Total energy: -891.262415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.262415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.443521 (E_RNA) where: Base-Base interactions energy: -612.203 where: short stacking energy: -238.963 Base-Backbone interact. energy: 0.861 local terms energy: -280.100899 where: bonds (distance) C4'-P energy: -56.335 bonds (distance) P-C4' energy: -53.821 flat angles C4'-P-C4' energy: -65.095 flat angles P-C4'-P energy: -35.355 tors. eta vs tors. theta energy: -69.495 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -872.511553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.511553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.142089 (E_RNA) where: Base-Base interactions energy: -603.361 where: short stacking energy: -256.607 Base-Backbone interact. energy: -1.146 local terms energy: -269.635924 where: bonds (distance) C4'-P energy: -36.670 bonds (distance) P-C4' energy: -57.311 flat angles C4'-P-C4' energy: -61.163 flat angles P-C4'-P energy: -38.155 tors. eta vs tors. theta energy: -76.338 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -842.788180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.788180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.721409 (E_RNA) where: Base-Base interactions energy: -598.201 where: short stacking energy: -228.889 Base-Backbone interact. energy: -0.764 local terms energy: -244.756518 where: bonds (distance) C4'-P energy: -57.649 bonds (distance) P-C4' energy: -51.129 flat angles C4'-P-C4' energy: -58.307 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: -57.711 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -794.705069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.705069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.944316 (E_RNA) where: Base-Base interactions energy: -523.511 where: short stacking energy: -208.483 Base-Backbone interact. energy: 8.425 local terms energy: -280.858829 where: bonds (distance) C4'-P energy: -55.758 bonds (distance) P-C4' energy: -57.141 flat angles C4'-P-C4' energy: -67.072 flat angles P-C4'-P energy: -37.763 tors. eta vs tors. theta energy: -63.125 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -713.503787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.503787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.640306 (E_RNA) where: Base-Base interactions energy: -478.575 where: short stacking energy: -190.392 Base-Backbone interact. energy: 3.736 local terms energy: -239.801654 where: bonds (distance) C4'-P energy: -39.155 bonds (distance) P-C4' energy: -44.566 flat angles C4'-P-C4' energy: -61.381 flat angles P-C4'-P energy: -37.812 tors. eta vs tors. theta energy: -56.887 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -1101.880221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.880221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.488866 (E_RNA) where: Base-Base interactions energy: -759.872 where: short stacking energy: -316.390 Base-Backbone interact. energy: -4.182 local terms energy: -338.435034 where: bonds (distance) C4'-P energy: -57.746 bonds (distance) P-C4' energy: -64.844 flat angles C4'-P-C4' energy: -69.050 flat angles P-C4'-P energy: -45.823 tors. eta vs tors. theta energy: -100.972 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -1098.465094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.465094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.965432 (E_RNA) where: Base-Base interactions energy: -763.080 where: short stacking energy: -326.061 Base-Backbone interact. energy: 0.909 local terms energy: -337.794021 where: bonds (distance) C4'-P energy: -54.461 bonds (distance) P-C4' energy: -72.031 flat angles C4'-P-C4' energy: -76.233 flat angles P-C4'-P energy: -37.390 tors. eta vs tors. theta energy: -97.679 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -1028.822326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.822326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.879928 (E_RNA) where: Base-Base interactions energy: -708.862 where: short stacking energy: -289.948 Base-Backbone interact. energy: -1.798 local terms energy: -319.220185 where: bonds (distance) C4'-P energy: -53.814 bonds (distance) P-C4' energy: -61.994 flat angles C4'-P-C4' energy: -69.364 flat angles P-C4'-P energy: -42.881 tors. eta vs tors. theta energy: -91.168 Dist. restrs. and SS energy: 1.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -1006.032997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.032997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.671203 (E_RNA) where: Base-Base interactions energy: -668.620 where: short stacking energy: -285.327 Base-Backbone interact. energy: -0.519 local terms energy: -338.532049 where: bonds (distance) C4'-P energy: -62.848 bonds (distance) P-C4' energy: -66.966 flat angles C4'-P-C4' energy: -73.395 flat angles P-C4'-P energy: -40.951 tors. eta vs tors. theta energy: -94.372 Dist. restrs. and SS energy: 1.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -962.416002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.416002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.333532 (E_RNA) where: Base-Base interactions energy: -637.380 where: short stacking energy: -269.991 Base-Backbone interact. energy: -1.066 local terms energy: -324.888492 where: bonds (distance) C4'-P energy: -69.018 bonds (distance) P-C4' energy: -58.655 flat angles C4'-P-C4' energy: -65.627 flat angles P-C4'-P energy: -45.388 tors. eta vs tors. theta energy: -86.201 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -934.129201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.129201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.328203 (E_RNA) where: Base-Base interactions energy: -634.270 where: short stacking energy: -231.638 Base-Backbone interact. energy: -2.661 local terms energy: -297.397634 where: bonds (distance) C4'-P energy: -56.579 bonds (distance) P-C4' energy: -56.975 flat angles C4'-P-C4' energy: -65.829 flat angles P-C4'-P energy: -43.209 tors. eta vs tors. theta energy: -74.806 Dist. restrs. and SS energy: 0.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -855.475791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.475791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.643240 (E_RNA) where: Base-Base interactions energy: -568.361 where: short stacking energy: -232.849 Base-Backbone interact. energy: 0.714 local terms energy: -288.996360 where: bonds (distance) C4'-P energy: -50.127 bonds (distance) P-C4' energy: -42.116 flat angles C4'-P-C4' energy: -72.048 flat angles P-C4'-P energy: -49.209 tors. eta vs tors. theta energy: -75.496 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -803.551149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.551149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.975965 (E_RNA) where: Base-Base interactions energy: -540.158 where: short stacking energy: -213.673 Base-Backbone interact. energy: 0.524 local terms energy: -265.341655 where: bonds (distance) C4'-P energy: -42.207 bonds (distance) P-C4' energy: -50.641 flat angles C4'-P-C4' energy: -62.953 flat angles P-C4'-P energy: -42.564 tors. eta vs tors. theta energy: -66.977 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -733.348403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.348403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.577935 (E_RNA) where: Base-Base interactions energy: -508.684 where: short stacking energy: -205.658 Base-Backbone interact. energy: -0.994 local terms energy: -223.899610 where: bonds (distance) C4'-P energy: -53.281 bonds (distance) P-C4' energy: -44.360 flat angles C4'-P-C4' energy: -42.133 flat angles P-C4'-P energy: -39.697 tors. eta vs tors. theta energy: -44.428 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -725.840692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.840692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.440089 (E_RNA) where: Base-Base interactions energy: -500.588 where: short stacking energy: -196.676 Base-Backbone interact. energy: 1.176 local terms energy: -228.027503 where: bonds (distance) C4'-P energy: -45.972 bonds (distance) P-C4' energy: -45.913 flat angles C4'-P-C4' energy: -50.221 flat angles P-C4'-P energy: -32.734 tors. eta vs tors. theta energy: -53.188 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -1104.304437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.304437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.766343 (E_RNA) where: Base-Base interactions energy: -775.246 where: short stacking energy: -314.764 Base-Backbone interact. energy: -3.514 local terms energy: -326.006168 where: bonds (distance) C4'-P energy: -67.324 bonds (distance) P-C4' energy: -63.651 flat angles C4'-P-C4' energy: -59.982 flat angles P-C4'-P energy: -37.864 tors. eta vs tors. theta energy: -97.186 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -1071.376707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.376707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.266581 (E_RNA) where: Base-Base interactions energy: -738.014 where: short stacking energy: -311.716 Base-Backbone interact. energy: 0.199 local terms energy: -335.451831 where: bonds (distance) C4'-P energy: -63.108 bonds (distance) P-C4' energy: -61.482 flat angles C4'-P-C4' energy: -72.504 flat angles P-C4'-P energy: -43.987 tors. eta vs tors. theta energy: -94.370 Dist. restrs. and SS energy: 1.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -1032.076610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.076610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.899252 (E_RNA) where: Base-Base interactions energy: -708.295 where: short stacking energy: -308.505 Base-Backbone interact. energy: -0.584 local terms energy: -324.020365 where: bonds (distance) C4'-P energy: -64.005 bonds (distance) P-C4' energy: -58.809 flat angles C4'-P-C4' energy: -66.871 flat angles P-C4'-P energy: -43.418 tors. eta vs tors. theta energy: -90.917 Dist. restrs. and SS energy: 0.823 (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: 7 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -1033.825412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.825412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.780110 (E_RNA) where: Base-Base interactions energy: -695.423 where: short stacking energy: -289.695 Base-Backbone interact. energy: -0.652 local terms energy: -339.704938 where: bonds (distance) C4'-P energy: -60.095 bonds (distance) P-C4' energy: -74.413 flat angles C4'-P-C4' energy: -71.095 flat angles P-C4'-P energy: -42.247 tors. eta vs tors. theta energy: -91.855 Dist. restrs. and SS energy: 1.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -999.607759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.607759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.221260 (E_RNA) where: Base-Base interactions energy: -694.174 where: short stacking energy: -278.886 Base-Backbone interact. energy: -0.348 local terms energy: -306.698892 where: bonds (distance) C4'-P energy: -54.760 bonds (distance) P-C4' energy: -61.873 flat angles C4'-P-C4' energy: -62.871 flat angles P-C4'-P energy: -45.596 tors. eta vs tors. theta energy: -81.599 Dist. restrs. and SS energy: 1.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -937.843234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.843234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.482421 (E_RNA) where: Base-Base interactions energy: -643.036 where: short stacking energy: -273.530 Base-Backbone interact. energy: -1.711 local terms energy: -295.735634 where: bonds (distance) C4'-P energy: -49.389 bonds (distance) P-C4' energy: -58.787 flat angles C4'-P-C4' energy: -67.134 flat angles P-C4'-P energy: -37.306 tors. eta vs tors. theta energy: -83.120 Dist. restrs. and SS energy: 2.639 (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: 1 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -834.206403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.206403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.007488 (E_RNA) where: Base-Base interactions energy: -553.269 where: short stacking energy: -219.050 Base-Backbone interact. energy: -1.742 local terms energy: -279.996255 where: bonds (distance) C4'-P energy: -54.471 bonds (distance) P-C4' energy: -63.600 flat angles C4'-P-C4' energy: -60.572 flat angles P-C4'-P energy: -40.802 tors. eta vs tors. theta energy: -60.552 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -865.986656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.986656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.001545 (E_RNA) where: Base-Base interactions energy: -580.664 where: short stacking energy: -229.652 Base-Backbone interact. energy: -0.726 local terms energy: -285.610650 where: bonds (distance) C4'-P energy: -46.674 bonds (distance) P-C4' energy: -59.209 flat angles C4'-P-C4' energy: -65.179 flat angles P-C4'-P energy: -39.402 tors. eta vs tors. theta energy: -75.147 Dist. restrs. and SS energy: 1.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -805.048442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.048442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.598146 (E_RNA) where: Base-Base interactions energy: -544.686 where: short stacking energy: -223.714 Base-Backbone interact. energy: -0.707 local terms energy: -261.205486 where: bonds (distance) C4'-P energy: -54.261 bonds (distance) P-C4' energy: -57.063 flat angles C4'-P-C4' energy: -40.279 flat angles P-C4'-P energy: -41.645 tors. eta vs tors. theta energy: -67.958 Dist. restrs. and SS energy: 1.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -723.021752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.021752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.435408 (E_RNA) where: Base-Base interactions energy: -513.054 where: short stacking energy: -196.631 Base-Backbone interact. energy: 2.433 local terms energy: -215.813920 where: bonds (distance) C4'-P energy: -40.272 bonds (distance) P-C4' energy: -38.485 flat angles C4'-P-C4' energy: -54.450 flat angles P-C4'-P energy: -27.072 tors. eta vs tors. theta energy: -55.534 Dist. restrs. and SS energy: 3.414 (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: 9 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -1115.582125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.582125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.281727 (E_RNA) where: Base-Base interactions energy: -761.510 where: short stacking energy: -324.781 Base-Backbone interact. energy: -1.333 local terms energy: -353.438839 where: bonds (distance) C4'-P energy: -61.543 bonds (distance) P-C4' energy: -66.005 flat angles C4'-P-C4' energy: -81.980 flat angles P-C4'-P energy: -50.248 tors. eta vs tors. theta energy: -93.664 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -1080.782529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.782529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.327112 (E_RNA) where: Base-Base interactions energy: -749.901 where: short stacking energy: -319.632 Base-Backbone interact. energy: 2.519 local terms energy: -333.945317 where: bonds (distance) C4'-P energy: -58.322 bonds (distance) P-C4' energy: -59.046 flat angles C4'-P-C4' energy: -71.787 flat angles P-C4'-P energy: -49.368 tors. eta vs tors. theta energy: -95.422 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -1030.920951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.920951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.875813 (E_RNA) where: Base-Base interactions energy: -700.007 where: short stacking energy: -288.197 Base-Backbone interact. energy: -0.570 local terms energy: -331.298683 where: bonds (distance) C4'-P energy: -64.388 bonds (distance) P-C4' energy: -63.856 flat angles C4'-P-C4' energy: -71.781 flat angles P-C4'-P energy: -46.747 tors. eta vs tors. theta energy: -84.527 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -1013.128703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.128703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.820868 (E_RNA) where: Base-Base interactions energy: -702.376 where: short stacking energy: -296.175 Base-Backbone interact. energy: 1.557 local terms energy: -314.001766 where: bonds (distance) C4'-P energy: -54.274 bonds (distance) P-C4' energy: -59.880 flat angles C4'-P-C4' energy: -65.927 flat angles P-C4'-P energy: -44.319 tors. eta vs tors. theta energy: -89.602 Dist. restrs. and SS energy: 1.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -995.069274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.069274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.641115 (E_RNA) where: Base-Base interactions energy: -672.010 where: short stacking energy: -283.634 Base-Backbone interact. energy: -0.718 local terms energy: -322.912879 where: bonds (distance) C4'-P energy: -57.499 bonds (distance) P-C4' energy: -59.102 flat angles C4'-P-C4' energy: -63.282 flat angles P-C4'-P energy: -48.960 tors. eta vs tors. theta energy: -94.071 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -941.857281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.857281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.547404 (E_RNA) where: Base-Base interactions energy: -657.205 where: short stacking energy: -266.823 Base-Backbone interact. energy: -0.865 local terms energy: -285.476774 where: bonds (distance) C4'-P energy: -52.679 bonds (distance) P-C4' energy: -54.057 flat angles C4'-P-C4' energy: -63.304 flat angles P-C4'-P energy: -39.949 tors. eta vs tors. theta energy: -75.488 Dist. restrs. and SS energy: 1.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -810.719277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.719277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.470806 (E_RNA) where: Base-Base interactions energy: -545.485 where: short stacking energy: -210.202 Base-Backbone interact. energy: 0.176 local terms energy: -266.161372 where: bonds (distance) C4'-P energy: -53.810 bonds (distance) P-C4' energy: -46.219 flat angles C4'-P-C4' energy: -64.651 flat angles P-C4'-P energy: -43.449 tors. eta vs tors. theta energy: -58.032 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -831.275492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.275492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.302660 (E_RNA) where: Base-Base interactions energy: -553.985 where: short stacking energy: -234.749 Base-Backbone interact. energy: -0.426 local terms energy: -277.892120 where: bonds (distance) C4'-P energy: -49.930 bonds (distance) P-C4' energy: -53.097 flat angles C4'-P-C4' energy: -62.958 flat angles P-C4'-P energy: -46.264 tors. eta vs tors. theta energy: -65.644 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -779.587838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.587838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.562718 (E_RNA) where: Base-Base interactions energy: -510.573 where: short stacking energy: -221.660 Base-Backbone interact. energy: -3.601 local terms energy: -267.388153 where: bonds (distance) C4'-P energy: -56.165 bonds (distance) P-C4' energy: -55.567 flat angles C4'-P-C4' energy: -59.910 flat angles P-C4'-P energy: -40.144 tors. eta vs tors. theta energy: -55.603 Dist. restrs. and SS energy: 1.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -698.164844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.164844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.758673 (E_RNA) where: Base-Base interactions energy: -473.925 where: short stacking energy: -180.914 Base-Backbone interact. energy: -2.665 local terms energy: -223.168500 where: bonds (distance) C4'-P energy: -35.181 bonds (distance) P-C4' energy: -62.427 flat angles C4'-P-C4' energy: -51.559 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -48.588 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -1116.176303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.176303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.795898 (E_RNA) where: Base-Base interactions energy: -751.424 where: short stacking energy: -311.124 Base-Backbone interact. energy: -0.715 local terms energy: -364.657429 where: bonds (distance) C4'-P energy: -73.582 bonds (distance) P-C4' energy: -66.175 flat angles C4'-P-C4' energy: -74.252 flat angles P-C4'-P energy: -48.327 tors. eta vs tors. theta energy: -102.321 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -1092.003332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.003332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.356743 (E_RNA) where: Base-Base interactions energy: -756.934 where: short stacking energy: -306.474 Base-Backbone interact. energy: -1.634 local terms energy: -333.788605 where: bonds (distance) C4'-P energy: -59.520 bonds (distance) P-C4' energy: -66.872 flat angles C4'-P-C4' energy: -67.911 flat angles P-C4'-P energy: -46.975 tors. eta vs tors. theta energy: -92.510 Dist. restrs. and SS energy: 0.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -1054.553082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.553082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.566244 (E_RNA) where: Base-Base interactions energy: -714.165 where: short stacking energy: -303.456 Base-Backbone interact. energy: -0.858 local terms energy: -340.542721 where: bonds (distance) C4'-P energy: -63.843 bonds (distance) P-C4' energy: -59.138 flat angles C4'-P-C4' energy: -68.086 flat angles P-C4'-P energy: -48.807 tors. eta vs tors. theta energy: -100.669 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -1018.126809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.126809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.272063 (E_RNA) where: Base-Base interactions energy: -707.140 where: short stacking energy: -290.093 Base-Backbone interact. energy: -2.047 local terms energy: -310.085181 where: bonds (distance) C4'-P energy: -59.236 bonds (distance) P-C4' energy: -61.319 flat angles C4'-P-C4' energy: -57.379 flat angles P-C4'-P energy: -43.695 tors. eta vs tors. theta energy: -88.456 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -971.351787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.351787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.319023 (E_RNA) where: Base-Base interactions energy: -668.170 where: short stacking energy: -281.475 Base-Backbone interact. energy: 0.250 local terms energy: -304.399006 where: bonds (distance) C4'-P energy: -50.316 bonds (distance) P-C4' energy: -54.496 flat angles C4'-P-C4' energy: -67.932 flat angles P-C4'-P energy: -39.519 tors. eta vs tors. theta energy: -92.136 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -960.109428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.109428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.782985 (E_RNA) where: Base-Base interactions energy: -653.679 where: short stacking energy: -267.292 Base-Backbone interact. energy: 1.134 local terms energy: -308.237829 where: bonds (distance) C4'-P energy: -58.881 bonds (distance) P-C4' energy: -59.884 flat angles C4'-P-C4' energy: -64.957 flat angles P-C4'-P energy: -40.473 tors. eta vs tors. theta energy: -84.042 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -808.820941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.820941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.566456 (E_RNA) where: Base-Base interactions energy: -537.655 where: short stacking energy: -220.979 Base-Backbone interact. energy: 1.597 local terms energy: -273.507839 where: bonds (distance) C4'-P energy: -64.666 bonds (distance) P-C4' energy: -61.338 flat angles C4'-P-C4' energy: -59.287 flat angles P-C4'-P energy: -33.236 tors. eta vs tors. theta energy: -54.980 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -799.071663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.071663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.773264 (E_RNA) where: Base-Base interactions energy: -521.597 where: short stacking energy: -201.380 Base-Backbone interact. energy: -0.954 local terms energy: -277.222013 where: bonds (distance) C4'-P energy: -54.914 bonds (distance) P-C4' energy: -61.312 flat angles C4'-P-C4' energy: -65.837 flat angles P-C4'-P energy: -41.342 tors. eta vs tors. theta energy: -53.816 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -804.472674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.472674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.683133 (E_RNA) where: Base-Base interactions energy: -523.972 where: short stacking energy: -204.672 Base-Backbone interact. energy: -1.033 local terms energy: -280.677343 where: bonds (distance) C4'-P energy: -65.666 bonds (distance) P-C4' energy: -56.824 flat angles C4'-P-C4' energy: -55.525 flat angles P-C4'-P energy: -37.637 tors. eta vs tors. theta energy: -65.024 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -688.497167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.497167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.786321 (E_RNA) where: Base-Base interactions energy: -505.149 where: short stacking energy: -204.514 Base-Backbone interact. energy: -0.384 local terms energy: -189.254068 where: bonds (distance) C4'-P energy: -43.539 bonds (distance) P-C4' energy: -37.082 flat angles C4'-P-C4' energy: -32.276 flat angles P-C4'-P energy: -27.858 tors. eta vs tors. theta energy: -48.498 Dist. restrs. and SS energy: 6.289 (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: 9 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -1104.146841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.146841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.509846 (E_RNA) where: Base-Base interactions energy: -770.240 where: short stacking energy: -324.208 Base-Backbone interact. energy: -1.838 local terms energy: -333.432376 where: bonds (distance) C4'-P energy: -58.546 bonds (distance) P-C4' energy: -53.029 flat angles C4'-P-C4' energy: -72.189 flat angles P-C4'-P energy: -51.989 tors. eta vs tors. theta energy: -97.680 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -1089.353550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.353550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.978225 (E_RNA) where: Base-Base interactions energy: -740.623 where: short stacking energy: -303.053 Base-Backbone interact. energy: -2.019 local terms energy: -347.335959 where: bonds (distance) C4'-P energy: -57.602 bonds (distance) P-C4' energy: -66.606 flat angles C4'-P-C4' energy: -71.745 flat angles P-C4'-P energy: -55.692 tors. eta vs tors. theta energy: -95.692 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 5 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -1026.647416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.647416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.311383 (E_RNA) where: Base-Base interactions energy: -703.847 where: short stacking energy: -293.384 Base-Backbone interact. energy: -0.057 local terms energy: -323.407445 where: bonds (distance) C4'-P energy: -56.505 bonds (distance) P-C4' energy: -65.741 flat angles C4'-P-C4' energy: -65.262 flat angles P-C4'-P energy: -49.799 tors. eta vs tors. theta energy: -86.101 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -1021.955120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.955120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.918921 (E_RNA) where: Base-Base interactions energy: -694.002 where: short stacking energy: -289.030 Base-Backbone interact. energy: -0.285 local terms energy: -328.632172 where: bonds (distance) C4'-P energy: -63.892 bonds (distance) P-C4' energy: -58.455 flat angles C4'-P-C4' energy: -70.170 flat angles P-C4'-P energy: -50.818 tors. eta vs tors. theta energy: -85.297 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -915.547576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.547576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.258446 (E_RNA) where: Base-Base interactions energy: -609.450 where: short stacking energy: -255.283 Base-Backbone interact. energy: -1.327 local terms energy: -306.481756 where: bonds (distance) C4'-P energy: -58.097 bonds (distance) P-C4' energy: -64.814 flat angles C4'-P-C4' energy: -67.761 flat angles P-C4'-P energy: -44.195 tors. eta vs tors. theta energy: -71.615 Dist. restrs. and SS energy: 1.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -923.989356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.989356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.641049 (E_RNA) where: Base-Base interactions energy: -634.802 where: short stacking energy: -262.643 Base-Backbone interact. energy: -0.164 local terms energy: -291.675396 where: bonds (distance) C4'-P energy: -49.417 bonds (distance) P-C4' energy: -55.406 flat angles C4'-P-C4' energy: -64.898 flat angles P-C4'-P energy: -37.673 tors. eta vs tors. theta energy: -84.281 Dist. restrs. and SS energy: 2.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -828.722360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.722360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.224624 (E_RNA) where: Base-Base interactions energy: -565.066 where: short stacking energy: -231.863 Base-Backbone interact. energy: -1.775 local terms energy: -263.383361 where: bonds (distance) C4'-P energy: -55.449 bonds (distance) P-C4' energy: -56.977 flat angles C4'-P-C4' energy: -54.639 flat angles P-C4'-P energy: -37.939 tors. eta vs tors. theta energy: -58.380 Dist. restrs. and SS energy: 1.502 (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: 191 Temperature: 1.250000 Total energy: -812.726913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.726913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.062764 (E_RNA) where: Base-Base interactions energy: -549.732 where: short stacking energy: -225.623 Base-Backbone interact. energy: 0.145 local terms energy: -264.476311 where: bonds (distance) C4'-P energy: -47.952 bonds (distance) P-C4' energy: -54.867 flat angles C4'-P-C4' energy: -70.937 flat angles P-C4'-P energy: -36.037 tors. eta vs tors. theta energy: -54.682 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -774.292372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.292372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.181189 (E_RNA) where: Base-Base interactions energy: -540.651 where: short stacking energy: -219.202 Base-Backbone interact. energy: -0.110 local terms energy: -235.419927 where: bonds (distance) C4'-P energy: -47.061 bonds (distance) P-C4' energy: -51.539 flat angles C4'-P-C4' energy: -52.220 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -59.229 Dist. restrs. and SS energy: 1.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -746.411170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.411170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.291299 (E_RNA) where: Base-Base interactions energy: -509.722 where: short stacking energy: -206.577 Base-Backbone interact. energy: 1.247 local terms energy: -238.816407 where: bonds (distance) C4'-P energy: -53.228 bonds (distance) P-C4' energy: -51.103 flat angles C4'-P-C4' energy: -53.808 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -54.347 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -1114.400840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.400840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.640506 (E_RNA) where: Base-Base interactions energy: -770.978 where: short stacking energy: -324.116 Base-Backbone interact. energy: -1.742 local terms energy: -342.920084 where: bonds (distance) C4'-P energy: -57.600 bonds (distance) P-C4' energy: -67.603 flat angles C4'-P-C4' energy: -68.222 flat angles P-C4'-P energy: -49.423 tors. eta vs tors. theta energy: -100.072 Dist. restrs. and SS energy: 1.240 (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: 192 Temperature: 0.950000 Total energy: -1072.909240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.909240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.508693 (E_RNA) where: Base-Base interactions energy: -747.524 where: short stacking energy: -309.635 Base-Backbone interact. energy: -0.912 local terms energy: -326.072880 where: bonds (distance) C4'-P energy: -54.199 bonds (distance) P-C4' energy: -63.599 flat angles C4'-P-C4' energy: -71.050 flat angles P-C4'-P energy: -40.166 tors. eta vs tors. theta energy: -97.059 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -1041.271149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.271149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.112359 (E_RNA) where: Base-Base interactions energy: -717.023 where: short stacking energy: -291.902 Base-Backbone interact. energy: -1.727 local terms energy: -324.362334 where: bonds (distance) C4'-P energy: -60.507 bonds (distance) P-C4' energy: -62.238 flat angles C4'-P-C4' energy: -66.882 flat angles P-C4'-P energy: -45.719 tors. eta vs tors. theta energy: -89.016 Dist. restrs. and SS energy: 1.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 5 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -1002.135011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.135011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.191912 (E_RNA) where: Base-Base interactions energy: -689.095 where: short stacking energy: -302.324 Base-Backbone interact. energy: -1.567 local terms energy: -313.529025 where: bonds (distance) C4'-P energy: -61.116 bonds (distance) P-C4' energy: -53.150 flat angles C4'-P-C4' energy: -64.794 flat angles P-C4'-P energy: -49.654 tors. eta vs tors. theta energy: -84.816 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -981.608255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.608255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.504931 (E_RNA) where: Base-Base interactions energy: -679.969 where: short stacking energy: -281.113 Base-Backbone interact. energy: -1.118 local terms energy: -301.417735 where: bonds (distance) C4'-P energy: -54.034 bonds (distance) P-C4' energy: -55.893 flat angles C4'-P-C4' energy: -61.656 flat angles P-C4'-P energy: -48.301 tors. eta vs tors. theta energy: -81.534 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -905.700608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.700608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.603349 (E_RNA) where: Base-Base interactions energy: -637.670 where: short stacking energy: -259.162 Base-Backbone interact. energy: -1.048 local terms energy: -267.885627 where: bonds (distance) C4'-P energy: -55.304 bonds (distance) P-C4' energy: -47.746 flat angles C4'-P-C4' energy: -51.705 flat angles P-C4'-P energy: -42.401 tors. eta vs tors. theta energy: -70.730 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -873.359192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.359192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.823452 (E_RNA) where: Base-Base interactions energy: -561.465 where: short stacking energy: -231.210 Base-Backbone interact. energy: -0.156 local terms energy: -313.202148 where: bonds (distance) C4'-P energy: -65.039 bonds (distance) P-C4' energy: -61.096 flat angles C4'-P-C4' energy: -70.566 flat angles P-C4'-P energy: -44.086 tors. eta vs tors. theta energy: -72.416 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -842.396322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.396322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.443964 (E_RNA) where: Base-Base interactions energy: -571.982 where: short stacking energy: -243.415 Base-Backbone interact. energy: -0.807 local terms energy: -270.654318 where: bonds (distance) C4'-P energy: -52.322 bonds (distance) P-C4' energy: -59.329 flat angles C4'-P-C4' energy: -47.954 flat angles P-C4'-P energy: -40.464 tors. eta vs tors. theta energy: -70.584 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -769.952479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.952479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.189049 (E_RNA) where: Base-Base interactions energy: -535.549 where: short stacking energy: -216.275 Base-Backbone interact. energy: -0.885 local terms energy: -235.754707 where: bonds (distance) C4'-P energy: -55.896 bonds (distance) P-C4' energy: -26.969 flat angles C4'-P-C4' energy: -64.663 flat angles P-C4'-P energy: -36.887 tors. eta vs tors. theta energy: -51.340 Dist. restrs. and SS energy: 2.237 (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: 4 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -746.603912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.603912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.360985 (E_RNA) where: Base-Base interactions energy: -530.781 where: short stacking energy: -217.494 Base-Backbone interact. energy: 0.771 local terms energy: -217.350858 where: bonds (distance) C4'-P energy: -52.272 bonds (distance) P-C4' energy: -36.519 flat angles C4'-P-C4' energy: -45.973 flat angles P-C4'-P energy: -24.025 tors. eta vs tors. theta energy: -58.561 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -1109.786475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.786475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.956953 (E_RNA) where: Base-Base interactions energy: -770.241 where: short stacking energy: -319.852 Base-Backbone interact. energy: -1.335 local terms energy: -339.380832 where: bonds (distance) C4'-P energy: -64.784 bonds (distance) P-C4' energy: -55.907 flat angles C4'-P-C4' energy: -69.954 flat angles P-C4'-P energy: -42.805 tors. eta vs tors. theta energy: -105.931 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -1078.928509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.928509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.555911 (E_RNA) where: Base-Base interactions energy: -749.598 where: short stacking energy: -313.273 Base-Backbone interact. energy: -1.760 local terms energy: -328.198461 where: bonds (distance) C4'-P energy: -56.489 bonds (distance) P-C4' energy: -63.674 flat angles C4'-P-C4' energy: -63.471 flat angles P-C4'-P energy: -51.008 tors. eta vs tors. theta energy: -93.556 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -1041.415343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.415343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.172003 (E_RNA) where: Base-Base interactions energy: -700.920 where: short stacking energy: -286.712 Base-Backbone interact. energy: -0.669 local terms energy: -340.582836 where: bonds (distance) C4'-P energy: -64.317 bonds (distance) P-C4' energy: -69.288 flat angles C4'-P-C4' energy: -65.436 flat angles P-C4'-P energy: -50.372 tors. eta vs tors. theta energy: -91.170 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -995.673422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.673422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.324250 (E_RNA) where: Base-Base interactions energy: -692.978 where: short stacking energy: -286.019 Base-Backbone interact. energy: -0.961 local terms energy: -302.385114 where: bonds (distance) C4'-P energy: -48.390 bonds (distance) P-C4' energy: -53.793 flat angles C4'-P-C4' energy: -62.641 flat angles P-C4'-P energy: -41.563 tors. eta vs tors. theta energy: -95.998 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -972.808132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.808132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.704742 (E_RNA) where: Base-Base interactions energy: -674.239 where: short stacking energy: -270.445 Base-Backbone interact. energy: -0.655 local terms energy: -298.810314 where: bonds (distance) C4'-P energy: -46.177 bonds (distance) P-C4' energy: -62.051 flat angles C4'-P-C4' energy: -68.044 flat angles P-C4'-P energy: -38.021 tors. eta vs tors. theta energy: -84.518 Dist. restrs. and SS energy: 0.897 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -896.962254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.962254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.523707 (E_RNA) where: Base-Base interactions energy: -608.387 where: short stacking energy: -241.046 Base-Backbone interact. energy: -1.203 local terms energy: -287.934114 where: bonds (distance) C4'-P energy: -59.937 bonds (distance) P-C4' energy: -54.952 flat angles C4'-P-C4' energy: -56.354 flat angles P-C4'-P energy: -43.561 tors. eta vs tors. theta energy: -73.130 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -870.854654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.854654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.741336 (E_RNA) where: Base-Base interactions energy: -595.084 where: short stacking energy: -262.329 Base-Backbone interact. energy: -1.577 local terms energy: -275.080382 where: bonds (distance) C4'-P energy: -61.941 bonds (distance) P-C4' energy: -51.748 flat angles C4'-P-C4' energy: -56.079 flat angles P-C4'-P energy: -38.536 tors. eta vs tors. theta energy: -66.776 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -843.685758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.685758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.194054 (E_RNA) where: Base-Base interactions energy: -572.913 where: short stacking energy: -240.700 Base-Backbone interact. energy: -1.187 local terms energy: -270.093759 where: bonds (distance) C4'-P energy: -43.736 bonds (distance) P-C4' energy: -59.080 flat angles C4'-P-C4' energy: -61.398 flat angles P-C4'-P energy: -32.490 tors. eta vs tors. theta energy: -73.390 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -808.730982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.730982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.798262 (E_RNA) where: Base-Base interactions energy: -575.595 where: short stacking energy: -243.239 Base-Backbone interact. energy: 0.607 local terms energy: -234.810200 where: bonds (distance) C4'-P energy: -45.102 bonds (distance) P-C4' energy: -33.133 flat angles C4'-P-C4' energy: -51.934 flat angles P-C4'-P energy: -32.844 tors. eta vs tors. theta energy: -71.796 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -698.326779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.326779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.974302 (E_RNA) where: Base-Base interactions energy: -474.259 where: short stacking energy: -201.806 Base-Backbone interact. energy: 0.791 local terms energy: -234.506247 where: bonds (distance) C4'-P energy: -44.089 bonds (distance) P-C4' energy: -52.237 flat angles C4'-P-C4' energy: -55.525 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -56.658 Dist. restrs. and SS energy: 9.648 (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: 3 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -1119.379303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.379303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.792515 (E_RNA) where: Base-Base interactions energy: -763.614 where: short stacking energy: -310.650 Base-Backbone interact. energy: -3.192 local terms energy: -354.986004 where: bonds (distance) C4'-P energy: -63.979 bonds (distance) P-C4' energy: -66.812 flat angles C4'-P-C4' energy: -80.980 flat angles P-C4'-P energy: -46.475 tors. eta vs tors. theta energy: -96.740 Dist. restrs. and SS energy: 2.413 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -1081.221026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.221026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.022353 (E_RNA) where: Base-Base interactions energy: -742.999 where: short stacking energy: -311.729 Base-Backbone interact. energy: -0.795 local terms energy: -339.228801 where: bonds (distance) C4'-P energy: -57.382 bonds (distance) P-C4' energy: -64.870 flat angles C4'-P-C4' energy: -73.453 flat angles P-C4'-P energy: -45.224 tors. eta vs tors. theta energy: -98.300 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -1044.036085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.036085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.918428 (E_RNA) where: Base-Base interactions energy: -730.542 where: short stacking energy: -302.010 Base-Backbone interact. energy: 0.061 local terms energy: -316.438069 where: bonds (distance) C4'-P energy: -48.097 bonds (distance) P-C4' energy: -69.527 flat angles C4'-P-C4' energy: -63.952 flat angles P-C4'-P energy: -40.287 tors. eta vs tors. theta energy: -94.576 Dist. restrs. and SS energy: 2.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -1000.463954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.463954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.134717 (E_RNA) where: Base-Base interactions energy: -676.770 where: short stacking energy: -279.985 Base-Backbone interact. energy: -1.003 local terms energy: -323.361658 where: bonds (distance) C4'-P energy: -56.554 bonds (distance) P-C4' energy: -66.420 flat angles C4'-P-C4' energy: -69.284 flat angles P-C4'-P energy: -47.844 tors. eta vs tors. theta energy: -83.259 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -968.291630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.291630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.311578 (E_RNA) where: Base-Base interactions energy: -659.259 where: short stacking energy: -265.812 Base-Backbone interact. energy: -0.947 local terms energy: -309.105685 where: bonds (distance) C4'-P energy: -56.148 bonds (distance) P-C4' energy: -70.739 flat angles C4'-P-C4' energy: -70.936 flat angles P-C4'-P energy: -31.501 tors. eta vs tors. theta energy: -79.782 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -920.922260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.922260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.795828 (E_RNA) where: Base-Base interactions energy: -613.663 where: short stacking energy: -262.663 Base-Backbone interact. energy: -0.623 local terms energy: -307.510150 where: bonds (distance) C4'-P energy: -59.693 bonds (distance) P-C4' energy: -62.706 flat angles C4'-P-C4' energy: -68.844 flat angles P-C4'-P energy: -39.559 tors. eta vs tors. theta energy: -76.708 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -917.435478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.435478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.225377 (E_RNA) where: Base-Base interactions energy: -626.481 where: short stacking energy: -260.108 Base-Backbone interact. energy: 0.036 local terms energy: -292.780347 where: bonds (distance) C4'-P energy: -47.780 bonds (distance) P-C4' energy: -61.288 flat angles C4'-P-C4' energy: -66.461 flat angles P-C4'-P energy: -37.289 tors. eta vs tors. theta energy: -79.961 Dist. restrs. and SS energy: 1.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -840.633504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.633504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.363865 (E_RNA) where: Base-Base interactions energy: -573.152 where: short stacking energy: -238.680 Base-Backbone interact. energy: -0.496 local terms energy: -267.715936 where: bonds (distance) C4'-P energy: -53.637 bonds (distance) P-C4' energy: -53.534 flat angles C4'-P-C4' energy: -62.401 flat angles P-C4'-P energy: -32.411 tors. eta vs tors. theta energy: -65.732 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -810.638731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.638731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.249206 (E_RNA) where: Base-Base interactions energy: -559.076 where: short stacking energy: -203.934 Base-Backbone interact. energy: -1.010 local terms energy: -251.163138 where: bonds (distance) C4'-P energy: -49.875 bonds (distance) P-C4' energy: -47.058 flat angles C4'-P-C4' energy: -53.468 flat angles P-C4'-P energy: -45.875 tors. eta vs tors. theta energy: -54.887 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -687.948209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.948209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.150655 (E_RNA) where: Base-Base interactions energy: -467.369 where: short stacking energy: -180.379 Base-Backbone interact. energy: -0.786 local terms energy: -223.996219 where: bonds (distance) C4'-P energy: -64.955 bonds (distance) P-C4' energy: -41.636 flat angles C4'-P-C4' energy: -39.592 flat angles P-C4'-P energy: -31.893 tors. eta vs tors. theta energy: -45.919 Dist. restrs. and SS energy: 4.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -1077.459120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.459120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.652820 (E_RNA) where: Base-Base interactions energy: -734.234 where: short stacking energy: -306.187 Base-Backbone interact. energy: -1.405 local terms energy: -343.013604 where: bonds (distance) C4'-P energy: -68.718 bonds (distance) P-C4' energy: -65.918 flat angles C4'-P-C4' energy: -67.332 flat angles P-C4'-P energy: -47.783 tors. eta vs tors. theta energy: -93.263 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -1080.422852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.422852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.374678 (E_RNA) where: Base-Base interactions energy: -748.993 where: short stacking energy: -293.311 Base-Backbone interact. energy: -1.411 local terms energy: -330.969858 where: bonds (distance) C4'-P energy: -55.349 bonds (distance) P-C4' energy: -63.449 flat angles C4'-P-C4' energy: -72.364 flat angles P-C4'-P energy: -43.992 tors. eta vs tors. theta energy: -95.816 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -1056.522537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.522537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.318143 (E_RNA) where: Base-Base interactions energy: -745.590 where: short stacking energy: -306.506 Base-Backbone interact. energy: -2.359 local terms energy: -309.369609 where: bonds (distance) C4'-P energy: -58.298 bonds (distance) P-C4' energy: -52.838 flat angles C4'-P-C4' energy: -66.866 flat angles P-C4'-P energy: -45.906 tors. eta vs tors. theta energy: -85.462 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -1013.644506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.644506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.039316 (E_RNA) where: Base-Base interactions energy: -691.255 where: short stacking energy: -289.793 Base-Backbone interact. energy: -1.020 local terms energy: -321.764490 where: bonds (distance) C4'-P energy: -57.983 bonds (distance) P-C4' energy: -51.625 flat angles C4'-P-C4' energy: -72.775 flat angles P-C4'-P energy: -54.459 tors. eta vs tors. theta energy: -84.924 Dist. restrs. and SS energy: 0.395 (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: 195 Temperature: 1.100000 Total energy: -960.419047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.419047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.531179 (E_RNA) where: Base-Base interactions energy: -660.535 where: short stacking energy: -264.787 Base-Backbone interact. energy: -0.507 local terms energy: -300.489190 where: bonds (distance) C4'-P energy: -54.996 bonds (distance) P-C4' energy: -62.528 flat angles C4'-P-C4' energy: -63.983 flat angles P-C4'-P energy: -38.428 tors. eta vs tors. theta energy: -80.555 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -909.528360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.528360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.719989 (E_RNA) where: Base-Base interactions energy: -607.511 where: short stacking energy: -229.569 Base-Backbone interact. energy: -1.550 local terms energy: -301.658666 where: bonds (distance) C4'-P energy: -55.798 bonds (distance) P-C4' energy: -59.493 flat angles C4'-P-C4' energy: -66.100 flat angles P-C4'-P energy: -47.335 tors. eta vs tors. theta energy: -72.933 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -868.179902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.179902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.992074 (E_RNA) where: Base-Base interactions energy: -615.810 where: short stacking energy: -260.524 Base-Backbone interact. energy: -1.438 local terms energy: -251.743353 where: bonds (distance) C4'-P energy: -37.210 bonds (distance) P-C4' energy: -44.880 flat angles C4'-P-C4' energy: -49.295 flat angles P-C4'-P energy: -45.384 tors. eta vs tors. theta energy: -74.974 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -809.824336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.824336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.126841 (E_RNA) where: Base-Base interactions energy: -554.355 where: short stacking energy: -229.303 Base-Backbone interact. energy: 0.368 local terms energy: -257.140213 where: bonds (distance) C4'-P energy: -51.238 bonds (distance) P-C4' energy: -57.641 flat angles C4'-P-C4' energy: -51.698 flat angles P-C4'-P energy: -36.544 tors. eta vs tors. theta energy: -60.020 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -782.129894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.129894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.270312 (E_RNA) where: Base-Base interactions energy: -529.984 where: short stacking energy: -211.422 Base-Backbone interact. energy: -0.604 local terms energy: -252.681600 where: bonds (distance) C4'-P energy: -58.240 bonds (distance) P-C4' energy: -44.453 flat angles C4'-P-C4' energy: -61.693 flat angles P-C4'-P energy: -33.554 tors. eta vs tors. theta energy: -54.741 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -713.014108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.014108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.336182 (E_RNA) where: Base-Base interactions energy: -482.558 where: short stacking energy: -184.460 Base-Backbone interact. energy: 2.137 local terms energy: -238.915066 where: bonds (distance) C4'-P energy: -53.366 bonds (distance) P-C4' energy: -57.641 flat angles C4'-P-C4' energy: -54.898 flat angles P-C4'-P energy: -27.969 tors. eta vs tors. theta energy: -45.041 Dist. restrs. and SS energy: 6.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -1117.040550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.040550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.364573 (E_RNA) where: Base-Base interactions energy: -769.089 where: short stacking energy: -323.375 Base-Backbone interact. energy: -1.247 local terms energy: -348.029001 where: bonds (distance) C4'-P energy: -63.455 bonds (distance) P-C4' energy: -60.101 flat angles C4'-P-C4' energy: -77.116 flat angles P-C4'-P energy: -48.954 tors. eta vs tors. theta energy: -98.403 Dist. restrs. and SS energy: 1.324 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -1089.247419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.247419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.912568 (E_RNA) where: Base-Base interactions energy: -759.481 where: short stacking energy: -313.663 Base-Backbone interact. energy: -0.551 local terms energy: -329.880642 where: bonds (distance) C4'-P energy: -56.921 bonds (distance) P-C4' energy: -67.387 flat angles C4'-P-C4' energy: -65.677 flat angles P-C4'-P energy: -46.380 tors. eta vs tors. theta energy: -93.516 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -1044.447930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.447930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.106165 (E_RNA) where: Base-Base interactions energy: -706.139 where: short stacking energy: -302.326 Base-Backbone interact. energy: -0.603 local terms energy: -338.363626 where: bonds (distance) C4'-P energy: -66.495 bonds (distance) P-C4' energy: -62.545 flat angles C4'-P-C4' energy: -64.038 flat angles P-C4'-P energy: -46.074 tors. eta vs tors. theta energy: -99.211 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -1017.591746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.591746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.871677 (E_RNA) where: Base-Base interactions energy: -714.377 where: short stacking energy: -294.672 Base-Backbone interact. energy: -0.159 local terms energy: -305.336522 where: bonds (distance) C4'-P energy: -55.433 bonds (distance) P-C4' energy: -60.406 flat angles C4'-P-C4' energy: -58.822 flat angles P-C4'-P energy: -37.831 tors. eta vs tors. theta energy: -92.845 Dist. restrs. and SS energy: 2.280 (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: 2 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -933.055476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.055476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.245807 (E_RNA) where: Base-Base interactions energy: -643.271 where: short stacking energy: -265.254 Base-Backbone interact. energy: -3.001 local terms energy: -287.974100 where: bonds (distance) C4'-P energy: -52.722 bonds (distance) P-C4' energy: -59.538 flat angles C4'-P-C4' energy: -53.938 flat angles P-C4'-P energy: -45.323 tors. eta vs tors. theta energy: -76.454 Dist. restrs. and SS energy: 1.190 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -867.425933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.425933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.360848 (E_RNA) where: Base-Base interactions energy: -594.006 where: short stacking energy: -242.042 Base-Backbone interact. energy: -0.482 local terms energy: -273.872916 where: bonds (distance) C4'-P energy: -48.990 bonds (distance) P-C4' energy: -58.693 flat angles C4'-P-C4' energy: -52.245 flat angles P-C4'-P energy: -38.626 tors. eta vs tors. theta energy: -75.318 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -867.251004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.251004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.096366 (E_RNA) where: Base-Base interactions energy: -592.723 where: short stacking energy: -262.108 Base-Backbone interact. energy: -1.370 local terms energy: -274.003542 where: bonds (distance) C4'-P energy: -42.574 bonds (distance) P-C4' energy: -56.473 flat angles C4'-P-C4' energy: -52.899 flat angles P-C4'-P energy: -40.006 tors. eta vs tors. theta energy: -82.051 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -781.830271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.830271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.421798 (E_RNA) where: Base-Base interactions energy: -526.196 where: short stacking energy: -213.967 Base-Backbone interact. energy: 0.623 local terms energy: -256.848977 where: bonds (distance) C4'-P energy: -60.190 bonds (distance) P-C4' energy: -64.035 flat angles C4'-P-C4' energy: -61.602 flat angles P-C4'-P energy: -27.147 tors. eta vs tors. theta energy: -43.875 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -792.067372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.067372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.687865 (E_RNA) where: Base-Base interactions energy: -545.723 where: short stacking energy: -209.114 Base-Backbone interact. energy: -1.248 local terms energy: -245.716929 where: bonds (distance) C4'-P energy: -52.073 bonds (distance) P-C4' energy: -52.445 flat angles C4'-P-C4' energy: -62.826 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -54.121 Dist. restrs. and SS energy: 0.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -762.457222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.457222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.517247 (E_RNA) where: Base-Base interactions energy: -521.085 where: short stacking energy: -204.534 Base-Backbone interact. energy: -0.348 local terms energy: -246.084573 where: bonds (distance) C4'-P energy: -38.314 bonds (distance) P-C4' energy: -60.558 flat angles C4'-P-C4' energy: -56.819 flat angles P-C4'-P energy: -35.646 tors. eta vs tors. theta energy: -54.746 Dist. restrs. and SS energy: 5.060 (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: 3 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -1115.338990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.338990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.056954 (E_RNA) where: Base-Base interactions energy: -773.063 where: short stacking energy: -315.432 Base-Backbone interact. energy: -1.186 local terms energy: -342.807940 where: bonds (distance) C4'-P energy: -56.998 bonds (distance) P-C4' energy: -65.299 flat angles C4'-P-C4' energy: -73.025 flat angles P-C4'-P energy: -52.759 tors. eta vs tors. theta energy: -94.727 Dist. restrs. and SS energy: 1.718 (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: 6 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -1080.672783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.672783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.446700 (E_RNA) where: Base-Base interactions energy: -726.879 where: short stacking energy: -297.439 Base-Backbone interact. energy: 0.061 local terms energy: -354.628688 where: bonds (distance) C4'-P energy: -74.177 bonds (distance) P-C4' energy: -69.830 flat angles C4'-P-C4' energy: -74.668 flat angles P-C4'-P energy: -43.090 tors. eta vs tors. theta energy: -92.863 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -1018.342658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.342658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.680556 (E_RNA) where: Base-Base interactions energy: -677.891 where: short stacking energy: -297.070 Base-Backbone interact. energy: -1.801 local terms energy: -338.988410 where: bonds (distance) C4'-P energy: -59.630 bonds (distance) P-C4' energy: -65.994 flat angles C4'-P-C4' energy: -71.329 flat angles P-C4'-P energy: -49.126 tors. eta vs tors. theta energy: -92.909 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -1008.274781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.274781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.631484 (E_RNA) where: Base-Base interactions energy: -695.978 where: short stacking energy: -289.514 Base-Backbone interact. energy: -0.282 local terms energy: -313.371665 where: bonds (distance) C4'-P energy: -63.729 bonds (distance) P-C4' energy: -62.402 flat angles C4'-P-C4' energy: -71.229 flat angles P-C4'-P energy: -31.481 tors. eta vs tors. theta energy: -84.531 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -928.595781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.595781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.227036 (E_RNA) where: Base-Base interactions energy: -642.163 where: short stacking energy: -262.077 Base-Backbone interact. energy: 2.634 local terms energy: -290.697791 where: bonds (distance) C4'-P energy: -53.744 bonds (distance) P-C4' energy: -42.982 flat angles C4'-P-C4' energy: -66.566 flat angles P-C4'-P energy: -49.163 tors. eta vs tors. theta energy: -78.243 Dist. restrs. and SS energy: 1.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -880.341193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.341193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.283047 (E_RNA) where: Base-Base interactions energy: -594.392 where: short stacking energy: -233.121 Base-Backbone interact. energy: 1.352 local terms energy: -288.242849 where: bonds (distance) C4'-P energy: -60.749 bonds (distance) P-C4' energy: -60.661 flat angles C4'-P-C4' energy: -57.824 flat angles P-C4'-P energy: -42.848 tors. eta vs tors. theta energy: -66.161 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -837.080786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.080786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.797973 (E_RNA) where: Base-Base interactions energy: -559.403 where: short stacking energy: -233.066 Base-Backbone interact. energy: 1.216 local terms energy: -279.610325 where: bonds (distance) C4'-P energy: -57.111 bonds (distance) P-C4' energy: -53.432 flat angles C4'-P-C4' energy: -64.550 flat angles P-C4'-P energy: -44.883 tors. eta vs tors. theta energy: -59.634 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -808.199523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.199523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.133200 (E_RNA) where: Base-Base interactions energy: -562.779 where: short stacking energy: -222.544 Base-Backbone interact. energy: -0.088 local terms energy: -247.265919 where: bonds (distance) C4'-P energy: -50.830 bonds (distance) P-C4' energy: -43.818 flat angles C4'-P-C4' energy: -56.185 flat angles P-C4'-P energy: -30.493 tors. eta vs tors. theta energy: -65.940 Dist. restrs. and SS energy: 1.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -780.832945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.832945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.707498 (E_RNA) where: Base-Base interactions energy: -523.233 where: short stacking energy: -203.338 Base-Backbone interact. energy: -0.571 local terms energy: -257.904026 where: bonds (distance) C4'-P energy: -51.875 bonds (distance) P-C4' energy: -67.028 flat angles C4'-P-C4' energy: -51.390 flat angles P-C4'-P energy: -30.270 tors. eta vs tors. theta energy: -57.342 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -786.582531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.582531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.606481 (E_RNA) where: Base-Base interactions energy: -525.356 where: short stacking energy: -227.055 Base-Backbone interact. energy: 2.826 local terms energy: -267.077436 where: bonds (distance) C4'-P energy: -54.624 bonds (distance) P-C4' energy: -48.193 flat angles C4'-P-C4' energy: -63.966 flat angles P-C4'-P energy: -29.957 tors. eta vs tors. theta energy: -70.338 Dist. restrs. and SS energy: 3.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -1112.290323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.290323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.139561 (E_RNA) where: Base-Base interactions energy: -762.643 where: short stacking energy: -309.672 Base-Backbone interact. energy: -2.390 local terms energy: -348.106207 where: bonds (distance) C4'-P energy: -58.969 bonds (distance) P-C4' energy: -71.954 flat angles C4'-P-C4' energy: -70.745 flat angles P-C4'-P energy: -49.080 tors. eta vs tors. theta energy: -97.358 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -1086.286594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.286594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.007054 (E_RNA) where: Base-Base interactions energy: -730.859 where: short stacking energy: -307.575 Base-Backbone interact. energy: -0.668 local terms energy: -355.480171 where: bonds (distance) C4'-P energy: -61.287 bonds (distance) P-C4' energy: -65.077 flat angles C4'-P-C4' energy: -76.095 flat angles P-C4'-P energy: -56.455 tors. eta vs tors. theta energy: -96.567 Dist. restrs. and SS energy: 0.720 (S_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: -1042.725052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.725052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.286795 (E_RNA) where: Base-Base interactions energy: -716.338 where: short stacking energy: -304.213 Base-Backbone interact. energy: -1.229 local terms energy: -325.719072 where: bonds (distance) C4'-P energy: -64.775 bonds (distance) P-C4' energy: -54.844 flat angles C4'-P-C4' energy: -71.499 flat angles P-C4'-P energy: -46.476 tors. eta vs tors. theta energy: -88.125 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -991.683545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.683545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.395680 (E_RNA) where: Base-Base interactions energy: -686.141 where: short stacking energy: -299.604 Base-Backbone interact. energy: -0.418 local terms energy: -305.836867 where: bonds (distance) C4'-P energy: -58.046 bonds (distance) P-C4' energy: -49.288 flat angles C4'-P-C4' energy: -67.973 flat angles P-C4'-P energy: -41.267 tors. eta vs tors. theta energy: -89.263 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -936.068802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.068802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.992723 (E_RNA) where: Base-Base interactions energy: -627.911 where: short stacking energy: -262.918 Base-Backbone interact. energy: -0.445 local terms energy: -309.636749 where: bonds (distance) C4'-P energy: -66.146 bonds (distance) P-C4' energy: -64.442 flat angles C4'-P-C4' energy: -63.222 flat angles P-C4'-P energy: -38.669 tors. eta vs tors. theta energy: -77.157 Dist. restrs. and SS energy: 1.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -947.687963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.687963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.749453 (E_RNA) where: Base-Base interactions energy: -635.644 where: short stacking energy: -260.490 Base-Backbone interact. energy: -1.121 local terms energy: -312.984694 where: bonds (distance) C4'-P energy: -58.968 bonds (distance) P-C4' energy: -58.331 flat angles C4'-P-C4' energy: -65.852 flat angles P-C4'-P energy: -44.600 tors. eta vs tors. theta energy: -85.234 Dist. restrs. and SS energy: 2.061 (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: 8 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -865.209390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.209390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.064732 (E_RNA) where: Base-Base interactions energy: -606.343 where: short stacking energy: -243.793 Base-Backbone interact. energy: -2.452 local terms energy: -259.270579 where: bonds (distance) C4'-P energy: -52.077 bonds (distance) P-C4' energy: -45.773 flat angles C4'-P-C4' energy: -59.505 flat angles P-C4'-P energy: -42.502 tors. eta vs tors. theta energy: -59.413 Dist. restrs. and SS energy: 2.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -805.073590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.073590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.380138 (E_RNA) where: Base-Base interactions energy: -569.246 where: short stacking energy: -235.056 Base-Backbone interact. energy: 2.347 local terms energy: -238.481449 where: bonds (distance) C4'-P energy: -44.989 bonds (distance) P-C4' energy: -38.927 flat angles C4'-P-C4' energy: -64.082 flat angles P-C4'-P energy: -31.599 tors. eta vs tors. theta energy: -58.884 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -808.685987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.685987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.324919 (E_RNA) where: Base-Base interactions energy: -562.848 where: short stacking energy: -230.407 Base-Backbone interact. energy: 4.835 local terms energy: -251.311991 where: bonds (distance) C4'-P energy: -48.148 bonds (distance) P-C4' energy: -46.831 flat angles C4'-P-C4' energy: -53.167 flat angles P-C4'-P energy: -50.432 tors. eta vs tors. theta energy: -52.735 Dist. restrs. and SS energy: 0.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -758.821328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.821328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.758693 (E_RNA) where: Base-Base interactions energy: -503.455 where: short stacking energy: -198.157 Base-Backbone interact. energy: 0.578 local terms energy: -257.881699 where: bonds (distance) C4'-P energy: -57.199 bonds (distance) P-C4' energy: -63.108 flat angles C4'-P-C4' energy: -52.522 flat angles P-C4'-P energy: -32.231 tors. eta vs tors. theta energy: -52.822 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -1114.326965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.326965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.763075 (E_RNA) where: Base-Base interactions energy: -767.643 where: short stacking energy: -314.950 Base-Backbone interact. energy: -1.752 local terms energy: -346.368519 where: bonds (distance) C4'-P energy: -69.556 bonds (distance) P-C4' energy: -62.889 flat angles C4'-P-C4' energy: -65.264 flat angles P-C4'-P energy: -49.857 tors. eta vs tors. theta energy: -98.802 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -1051.829722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.829722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.054315 (E_RNA) where: Base-Base interactions energy: -711.450 where: short stacking energy: -304.606 Base-Backbone interact. energy: -0.065 local terms energy: -341.539463 where: bonds (distance) C4'-P energy: -61.449 bonds (distance) P-C4' energy: -66.754 flat angles C4'-P-C4' energy: -72.026 flat angles P-C4'-P energy: -44.867 tors. eta vs tors. theta energy: -96.444 Dist. restrs. and SS energy: 1.225 (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: 6 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -1065.615194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.615194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.919006 (E_RNA) where: Base-Base interactions energy: -735.152 where: short stacking energy: -308.525 Base-Backbone interact. energy: -0.040 local terms energy: -331.727351 where: bonds (distance) C4'-P energy: -60.080 bonds (distance) P-C4' energy: -62.492 flat angles C4'-P-C4' energy: -66.039 flat angles P-C4'-P energy: -47.748 tors. eta vs tors. theta energy: -95.370 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -1025.740688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.740688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.971952 (E_RNA) where: Base-Base interactions energy: -707.021 where: short stacking energy: -314.097 Base-Backbone interact. energy: -1.442 local terms energy: -318.509306 where: bonds (distance) C4'-P energy: -53.426 bonds (distance) P-C4' energy: -57.388 flat angles C4'-P-C4' energy: -63.345 flat angles P-C4'-P energy: -52.408 tors. eta vs tors. theta energy: -91.941 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -925.985286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.985286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.220514 (E_RNA) where: Base-Base interactions energy: -640.473 where: short stacking energy: -266.952 Base-Backbone interact. energy: -0.452 local terms energy: -286.296018 where: bonds (distance) C4'-P energy: -54.511 bonds (distance) P-C4' energy: -49.799 flat angles C4'-P-C4' energy: -53.852 flat angles P-C4'-P energy: -44.749 tors. eta vs tors. theta energy: -83.385 Dist. restrs. and SS energy: 1.235 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -925.858696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.858696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -927.056824 (E_RNA) where: Base-Base interactions energy: -627.768 where: short stacking energy: -268.480 Base-Backbone interact. energy: -1.494 local terms energy: -297.794653 where: bonds (distance) C4'-P energy: -54.365 bonds (distance) P-C4' energy: -63.494 flat angles C4'-P-C4' energy: -61.058 flat angles P-C4'-P energy: -39.322 tors. eta vs tors. theta energy: -79.555 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -867.067844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.067844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.261444 (E_RNA) where: Base-Base interactions energy: -589.057 where: short stacking energy: -246.225 Base-Backbone interact. energy: -0.136 local terms energy: -279.067495 where: bonds (distance) C4'-P energy: -52.255 bonds (distance) P-C4' energy: -68.891 flat angles C4'-P-C4' energy: -53.971 flat angles P-C4'-P energy: -38.331 tors. eta vs tors. theta energy: -65.619 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -778.871788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.871788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.262884 (E_RNA) where: Base-Base interactions energy: -522.917 where: short stacking energy: -208.715 Base-Backbone interact. energy: -1.559 local terms energy: -255.786953 where: bonds (distance) C4'-P energy: -43.894 bonds (distance) P-C4' energy: -57.858 flat angles C4'-P-C4' energy: -56.713 flat angles P-C4'-P energy: -32.346 tors. eta vs tors. theta energy: -64.976 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -755.338876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.338876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.705243 (E_RNA) where: Base-Base interactions energy: -527.040 where: short stacking energy: -195.483 Base-Backbone interact. energy: -1.048 local terms energy: -227.617499 where: bonds (distance) C4'-P energy: -62.539 bonds (distance) P-C4' energy: -45.820 flat angles C4'-P-C4' energy: -54.686 flat angles P-C4'-P energy: -26.019 tors. eta vs tors. theta energy: -38.553 Dist. restrs. and SS energy: 0.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -747.906879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.906879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.617239 (E_RNA) where: Base-Base interactions energy: -501.940 where: short stacking energy: -202.105 Base-Backbone interact. energy: -2.103 local terms energy: -247.573889 where: bonds (distance) C4'-P energy: -51.774 bonds (distance) P-C4' energy: -52.970 flat angles C4'-P-C4' energy: -48.668 flat angles P-C4'-P energy: -39.594 tors. eta vs tors. theta energy: -54.567 Dist. restrs. and SS energy: 3.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -1123.352386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.352386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.092785 (E_RNA) where: Base-Base interactions energy: -768.256 where: short stacking energy: -304.734 Base-Backbone interact. energy: -0.730 local terms energy: -356.106066 where: bonds (distance) C4'-P energy: -63.912 bonds (distance) P-C4' energy: -71.962 flat angles C4'-P-C4' energy: -69.616 flat angles P-C4'-P energy: -53.783 tors. eta vs tors. theta energy: -96.833 Dist. restrs. and SS energy: 1.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -1045.273095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.273095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.395635 (E_RNA) where: Base-Base interactions energy: -697.056 where: short stacking energy: -300.810 Base-Backbone interact. energy: -1.099 local terms energy: -348.240341 where: bonds (distance) C4'-P energy: -66.509 bonds (distance) P-C4' energy: -61.139 flat angles C4'-P-C4' energy: -77.981 flat angles P-C4'-P energy: -49.563 tors. eta vs tors. theta energy: -93.050 Dist. restrs. and SS energy: 1.123 (S_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: 200 Temperature: 1.000000 Total energy: -1076.745891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.745891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.448166 (E_RNA) where: Base-Base interactions energy: -742.517 where: short stacking energy: -313.111 Base-Backbone interact. energy: -1.570 local terms energy: -333.361085 where: bonds (distance) C4'-P energy: -62.002 bonds (distance) P-C4' energy: -55.264 flat angles C4'-P-C4' energy: -79.463 flat angles P-C4'-P energy: -44.183 tors. eta vs tors. theta energy: -92.449 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -1036.445469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.445469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.179330 (E_RNA) where: Base-Base interactions energy: -698.866 where: short stacking energy: -290.553 Base-Backbone interact. energy: -1.425 local terms energy: -336.889175 where: bonds (distance) C4'-P energy: -65.987 bonds (distance) P-C4' energy: -61.290 flat angles C4'-P-C4' energy: -64.079 flat angles P-C4'-P energy: -45.160 tors. eta vs tors. theta energy: -100.373 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -1002.803191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.803191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.975941 (E_RNA) where: Base-Base interactions energy: -688.169 where: short stacking energy: -282.733 Base-Backbone interact. energy: -0.931 local terms energy: -314.875814 where: bonds (distance) C4'-P energy: -55.450 bonds (distance) P-C4' energy: -66.969 flat angles C4'-P-C4' energy: -67.041 flat angles P-C4'-P energy: -37.477 tors. eta vs tors. theta energy: -87.938 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -894.080095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.080095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.715194 (E_RNA) where: Base-Base interactions energy: -592.536 where: short stacking energy: -236.548 Base-Backbone interact. energy: -2.369 local terms energy: -299.809951 where: bonds (distance) C4'-P energy: -55.188 bonds (distance) P-C4' energy: -70.719 flat angles C4'-P-C4' energy: -63.253 flat angles P-C4'-P energy: -39.435 tors. eta vs tors. theta energy: -71.214 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -864.946602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.946602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.712959 (E_RNA) where: Base-Base interactions energy: -583.798 where: short stacking energy: -230.400 Base-Backbone interact. energy: 2.646 local terms energy: -284.561453 where: bonds (distance) C4'-P energy: -49.493 bonds (distance) P-C4' energy: -54.688 flat angles C4'-P-C4' energy: -62.148 flat angles P-C4'-P energy: -47.429 tors. eta vs tors. theta energy: -70.803 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -832.711861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.711861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.728494 (E_RNA) where: Base-Base interactions energy: -553.811 where: short stacking energy: -213.758 Base-Backbone interact. energy: -1.545 local terms energy: -278.372822 where: bonds (distance) C4'-P energy: -56.023 bonds (distance) P-C4' energy: -53.486 flat angles C4'-P-C4' energy: -64.880 flat angles P-C4'-P energy: -39.004 tors. eta vs tors. theta energy: -64.980 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -782.252714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.252714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.038281 (E_RNA) where: Base-Base interactions energy: -528.365 where: short stacking energy: -218.293 Base-Backbone interact. energy: -0.756 local terms energy: -253.917292 where: bonds (distance) C4'-P energy: -46.592 bonds (distance) P-C4' energy: -53.501 flat angles C4'-P-C4' energy: -58.889 flat angles P-C4'-P energy: -35.549 tors. eta vs tors. theta energy: -59.387 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -769.543405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.543405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.864387 (E_RNA) where: Base-Base interactions energy: -538.732 where: short stacking energy: -214.498 Base-Backbone interact. energy: 1.530 local terms energy: -232.662298 where: bonds (distance) C4'-P energy: -36.504 bonds (distance) P-C4' energy: -54.067 flat angles C4'-P-C4' energy: -53.876 flat angles P-C4'-P energy: -34.300 tors. eta vs tors. theta energy: -53.916 Dist. restrs. and SS energy: 0.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -1122.495356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.495356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.948668 (E_RNA) where: Base-Base interactions energy: -780.911 where: short stacking energy: -325.668 Base-Backbone interact. energy: -1.255 local terms energy: -342.782408 where: bonds (distance) C4'-P energy: -57.326 bonds (distance) P-C4' energy: -68.966 flat angles C4'-P-C4' energy: -71.457 flat angles P-C4'-P energy: -48.326 tors. eta vs tors. theta energy: -96.707 Dist. restrs. and SS energy: 2.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -1075.750089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.750089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.893525 (E_RNA) where: Base-Base interactions energy: -737.501 where: short stacking energy: -299.581 Base-Backbone interact. energy: -2.461 local terms energy: -336.931106 where: bonds (distance) C4'-P energy: -65.073 bonds (distance) P-C4' energy: -60.804 flat angles C4'-P-C4' energy: -58.779 flat angles P-C4'-P energy: -54.341 tors. eta vs tors. theta energy: -97.934 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -1021.680468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.680468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.589828 (E_RNA) where: Base-Base interactions energy: -690.181 where: short stacking energy: -286.941 Base-Backbone interact. energy: -1.332 local terms energy: -331.076909 where: bonds (distance) C4'-P energy: -66.198 bonds (distance) P-C4' energy: -55.478 flat angles C4'-P-C4' energy: -68.371 flat angles P-C4'-P energy: -51.777 tors. eta vs tors. theta energy: -89.253 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -986.321438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.321438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.294065 (E_RNA) where: Base-Base interactions energy: -674.925 where: short stacking energy: -277.437 Base-Backbone interact. energy: 0.153 local terms energy: -312.522246 where: bonds (distance) C4'-P energy: -60.942 bonds (distance) P-C4' energy: -56.023 flat angles C4'-P-C4' energy: -68.304 flat angles P-C4'-P energy: -39.883 tors. eta vs tors. theta energy: -87.370 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -998.249587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.249587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.768456 (E_RNA) where: Base-Base interactions energy: -681.861 where: short stacking energy: -286.507 Base-Backbone interact. energy: -1.969 local terms energy: -315.937589 where: bonds (distance) C4'-P energy: -55.727 bonds (distance) P-C4' energy: -61.102 flat angles C4'-P-C4' energy: -63.414 flat angles P-C4'-P energy: -42.046 tors. eta vs tors. theta energy: -93.648 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -896.384711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.384711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.760161 (E_RNA) where: Base-Base interactions energy: -620.283 where: short stacking energy: -261.036 Base-Backbone interact. energy: -2.242 local terms energy: -275.235416 where: bonds (distance) C4'-P energy: -48.112 bonds (distance) P-C4' energy: -48.490 flat angles C4'-P-C4' energy: -65.188 flat angles P-C4'-P energy: -38.124 tors. eta vs tors. theta energy: -75.320 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -853.928787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.928787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.435880 (E_RNA) where: Base-Base interactions energy: -574.601 where: short stacking energy: -256.702 Base-Backbone interact. energy: -1.283 local terms energy: -279.551961 where: bonds (distance) C4'-P energy: -48.868 bonds (distance) P-C4' energy: -52.809 flat angles C4'-P-C4' energy: -65.121 flat angles P-C4'-P energy: -39.617 tors. eta vs tors. theta energy: -73.138 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -777.399094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.399094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.391993 (E_RNA) where: Base-Base interactions energy: -528.943 where: short stacking energy: -211.472 Base-Backbone interact. energy: -2.553 local terms energy: -246.895642 where: bonds (distance) C4'-P energy: -48.835 bonds (distance) P-C4' energy: -45.484 flat angles C4'-P-C4' energy: -61.509 flat angles P-C4'-P energy: -39.100 tors. eta vs tors. theta energy: -51.968 Dist. restrs. and SS energy: 0.993 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -793.949650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.949650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.604321 (E_RNA) where: Base-Base interactions energy: -560.967 where: short stacking energy: -218.331 Base-Backbone interact. energy: -1.358 local terms energy: -232.279388 where: bonds (distance) C4'-P energy: -45.476 bonds (distance) P-C4' energy: -39.654 flat angles C4'-P-C4' energy: -56.219 flat angles P-C4'-P energy: -25.761 tors. eta vs tors. theta energy: -65.170 Dist. restrs. and SS energy: 0.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -748.942237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.942237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.822270 (E_RNA) where: Base-Base interactions energy: -519.574 where: short stacking energy: -211.737 Base-Backbone interact. energy: 2.581 local terms energy: -233.829159 where: bonds (distance) C4'-P energy: -43.871 bonds (distance) P-C4' energy: -55.457 flat angles C4'-P-C4' energy: -53.959 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -54.800 Dist. restrs. and SS energy: 1.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -1104.841703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.841703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.191411 (E_RNA) where: Base-Base interactions energy: -755.050 where: short stacking energy: -309.540 Base-Backbone interact. energy: -2.036 local terms energy: -349.105320 where: bonds (distance) C4'-P energy: -57.937 bonds (distance) P-C4' energy: -73.539 flat angles C4'-P-C4' energy: -70.130 flat angles P-C4'-P energy: -53.126 tors. eta vs tors. theta energy: -94.374 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -1068.913902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.913902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.077970 (E_RNA) where: Base-Base interactions energy: -731.818 where: short stacking energy: -317.646 Base-Backbone interact. energy: 0.970 local terms energy: -339.230703 where: bonds (distance) C4'-P energy: -56.909 bonds (distance) P-C4' energy: -70.062 flat angles C4'-P-C4' energy: -74.271 flat angles P-C4'-P energy: -43.102 tors. eta vs tors. theta energy: -94.886 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -1044.180804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.180804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.724691 (E_RNA) where: Base-Base interactions energy: -718.632 where: short stacking energy: -294.510 Base-Backbone interact. energy: -1.499 local terms energy: -324.593550 where: bonds (distance) C4'-P energy: -60.331 bonds (distance) P-C4' energy: -48.922 flat angles C4'-P-C4' energy: -71.376 flat angles P-C4'-P energy: -54.696 tors. eta vs tors. theta energy: -89.268 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -990.088374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.088374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.548210 (E_RNA) where: Base-Base interactions energy: -668.812 where: short stacking energy: -265.935 Base-Backbone interact. energy: -1.861 local terms energy: -320.875547 where: bonds (distance) C4'-P energy: -57.469 bonds (distance) P-C4' energy: -64.285 flat angles C4'-P-C4' energy: -65.658 flat angles P-C4'-P energy: -43.467 tors. eta vs tors. theta energy: -89.997 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -994.186304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.186304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.205943 (E_RNA) where: Base-Base interactions energy: -682.025 where: short stacking energy: -276.945 Base-Backbone interact. energy: -2.715 local terms energy: -310.465789 where: bonds (distance) C4'-P energy: -55.011 bonds (distance) P-C4' energy: -56.971 flat angles C4'-P-C4' energy: -66.418 flat angles P-C4'-P energy: -49.793 tors. eta vs tors. theta energy: -82.273 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -908.376985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.376985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.344390 (E_RNA) where: Base-Base interactions energy: -620.815 where: short stacking energy: -267.092 Base-Backbone interact. energy: 0.588 local terms energy: -289.117475 where: bonds (distance) C4'-P energy: -52.356 bonds (distance) P-C4' energy: -53.795 flat angles C4'-P-C4' energy: -61.631 flat angles P-C4'-P energy: -40.420 tors. eta vs tors. theta energy: -80.916 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -839.910677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.910677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.592389 (E_RNA) where: Base-Base interactions energy: -585.093 where: short stacking energy: -242.033 Base-Backbone interact. energy: 1.086 local terms energy: -257.585663 where: bonds (distance) C4'-P energy: -54.624 bonds (distance) P-C4' energy: -52.204 flat angles C4'-P-C4' energy: -61.199 flat angles P-C4'-P energy: -32.826 tors. eta vs tors. theta energy: -56.733 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -795.619670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.619670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.651796 (E_RNA) where: Base-Base interactions energy: -530.721 where: short stacking energy: -239.024 Base-Backbone interact. energy: 1.144 local terms energy: -267.075210 where: bonds (distance) C4'-P energy: -57.618 bonds (distance) P-C4' energy: -46.961 flat angles C4'-P-C4' energy: -60.968 flat angles P-C4'-P energy: -32.904 tors. eta vs tors. theta energy: -68.624 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -740.412170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.412170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.221411 (E_RNA) where: Base-Base interactions energy: -510.228 where: short stacking energy: -199.013 Base-Backbone interact. energy: -1.715 local terms energy: -229.278815 where: bonds (distance) C4'-P energy: -54.020 bonds (distance) P-C4' energy: -41.313 flat angles C4'-P-C4' energy: -53.824 flat angles P-C4'-P energy: -28.649 tors. eta vs tors. theta energy: -51.473 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -767.508325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.508325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.401980 (E_RNA) where: Base-Base interactions energy: -526.201 where: short stacking energy: -218.038 Base-Backbone interact. energy: 0.731 local terms energy: -242.931657 where: bonds (distance) C4'-P energy: -50.751 bonds (distance) P-C4' energy: -45.429 flat angles C4'-P-C4' energy: -57.812 flat angles P-C4'-P energy: -33.854 tors. eta vs tors. theta energy: -55.086 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -1124.079285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.079285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.384847 (E_RNA) where: Base-Base interactions energy: -784.068 where: short stacking energy: -317.900 Base-Backbone interact. energy: -0.611 local terms energy: -341.706596 where: bonds (distance) C4'-P energy: -59.039 bonds (distance) P-C4' energy: -59.196 flat angles C4'-P-C4' energy: -70.973 flat angles P-C4'-P energy: -47.468 tors. eta vs tors. theta energy: -105.030 Dist. restrs. and SS energy: 2.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -1051.825672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.825672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.359810 (E_RNA) where: Base-Base interactions energy: -725.835 where: short stacking energy: -311.276 Base-Backbone interact. energy: -0.326 local terms energy: -327.198797 where: bonds (distance) C4'-P energy: -56.138 bonds (distance) P-C4' energy: -63.429 flat angles C4'-P-C4' energy: -75.845 flat angles P-C4'-P energy: -41.648 tors. eta vs tors. theta energy: -90.139 Dist. restrs. and SS energy: 1.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -1057.941019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.941019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.451061 (E_RNA) where: Base-Base interactions energy: -726.229 where: short stacking energy: -291.757 Base-Backbone interact. energy: 0.746 local terms energy: -334.968452 where: bonds (distance) C4'-P energy: -62.069 bonds (distance) P-C4' energy: -56.846 flat angles C4'-P-C4' energy: -74.084 flat angles P-C4'-P energy: -53.433 tors. eta vs tors. theta energy: -88.538 Dist. restrs. and SS energy: 2.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -1023.659985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.659985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.247215 (E_RNA) where: Base-Base interactions energy: -712.814 where: short stacking energy: -310.312 Base-Backbone interact. energy: -2.126 local terms energy: -309.307581 where: bonds (distance) C4'-P energy: -55.903 bonds (distance) P-C4' energy: -54.644 flat angles C4'-P-C4' energy: -71.729 flat angles P-C4'-P energy: -43.546 tors. eta vs tors. theta energy: -83.485 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -963.030635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.030635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.717150 (E_RNA) where: Base-Base interactions energy: -671.282 where: short stacking energy: -287.951 Base-Backbone interact. energy: -1.605 local terms energy: -291.830228 where: bonds (distance) C4'-P energy: -51.993 bonds (distance) P-C4' energy: -48.585 flat angles C4'-P-C4' energy: -62.466 flat angles P-C4'-P energy: -41.109 tors. eta vs tors. theta energy: -87.677 Dist. restrs. and SS energy: 1.687 (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: 8 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -892.870040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.870040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.056055 (E_RNA) where: Base-Base interactions energy: -629.910 where: short stacking energy: -252.390 Base-Backbone interact. energy: -0.569 local terms energy: -264.576723 where: bonds (distance) C4'-P energy: -55.904 bonds (distance) P-C4' energy: -41.775 flat angles C4'-P-C4' energy: -55.462 flat angles P-C4'-P energy: -38.308 tors. eta vs tors. theta energy: -73.128 Dist. restrs. and SS energy: 2.186 (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: 5 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -850.481902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.481902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.493100 (E_RNA) where: Base-Base interactions energy: -585.983 where: short stacking energy: -237.180 Base-Backbone interact. energy: 0.315 local terms energy: -265.825324 where: bonds (distance) C4'-P energy: -45.928 bonds (distance) P-C4' energy: -66.025 flat angles C4'-P-C4' energy: -64.681 flat angles P-C4'-P energy: -33.350 tors. eta vs tors. theta energy: -55.842 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -806.355962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.355962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.566898 (E_RNA) where: Base-Base interactions energy: -537.315 where: short stacking energy: -216.424 Base-Backbone interact. energy: 1.185 local terms energy: -271.437106 where: bonds (distance) C4'-P energy: -47.296 bonds (distance) P-C4' energy: -66.770 flat angles C4'-P-C4' energy: -58.604 flat angles P-C4'-P energy: -42.718 tors. eta vs tors. theta energy: -56.050 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -744.160772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.160772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.191605 (E_RNA) where: Base-Base interactions energy: -490.270 where: short stacking energy: -183.372 Base-Backbone interact. energy: -2.097 local terms energy: -252.824585 where: bonds (distance) C4'-P energy: -53.571 bonds (distance) P-C4' energy: -59.749 flat angles C4'-P-C4' energy: -52.055 flat angles P-C4'-P energy: -40.997 tors. eta vs tors. theta energy: -46.452 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -745.174513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.174513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.548635 (E_RNA) where: Base-Base interactions energy: -503.691 where: short stacking energy: -217.878 Base-Backbone interact. energy: -1.308 local terms energy: -240.549747 where: bonds (distance) C4'-P energy: -54.103 bonds (distance) P-C4' energy: -41.586 flat angles C4'-P-C4' energy: -48.977 flat angles P-C4'-P energy: -42.248 tors. eta vs tors. theta energy: -53.636 Dist. restrs. and SS energy: 0.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -1084.003349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.003349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.955564 (E_RNA) where: Base-Base interactions energy: -748.065 where: short stacking energy: -302.413 Base-Backbone interact. energy: -3.732 local terms energy: -333.158643 where: bonds (distance) C4'-P energy: -64.038 bonds (distance) P-C4' energy: -61.412 flat angles C4'-P-C4' energy: -68.228 flat angles P-C4'-P energy: -49.565 tors. eta vs tors. theta energy: -89.916 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -1093.368498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.368498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.207523 (E_RNA) where: Base-Base interactions energy: -750.666 where: short stacking energy: -299.602 Base-Backbone interact. energy: -1.486 local terms energy: -342.056171 where: bonds (distance) C4'-P energy: -53.933 bonds (distance) P-C4' energy: -66.667 flat angles C4'-P-C4' energy: -73.800 flat angles P-C4'-P energy: -51.774 tors. eta vs tors. theta energy: -95.881 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -1040.984888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.984888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.075732 (E_RNA) where: Base-Base interactions energy: -714.160 where: short stacking energy: -298.841 Base-Backbone interact. energy: -0.328 local terms energy: -327.588636 where: bonds (distance) C4'-P energy: -60.209 bonds (distance) P-C4' energy: -55.560 flat angles C4'-P-C4' energy: -70.830 flat angles P-C4'-P energy: -46.411 tors. eta vs tors. theta energy: -94.578 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -1009.025055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.025055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.627776 (E_RNA) where: Base-Base interactions energy: -710.965 where: short stacking energy: -302.251 Base-Backbone interact. energy: -1.182 local terms energy: -298.481472 where: bonds (distance) C4'-P energy: -51.985 bonds (distance) P-C4' energy: -48.446 flat angles C4'-P-C4' energy: -58.613 flat angles P-C4'-P energy: -44.228 tors. eta vs tors. theta energy: -95.210 Dist. restrs. and SS energy: 1.603 (S_DIST_RNA) chem. 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: -979.409173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.409173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.670807 (E_RNA) where: Base-Base interactions energy: -669.301 where: short stacking energy: -282.495 Base-Backbone interact. energy: -0.581 local terms energy: -309.788517 where: bonds (distance) C4'-P energy: -52.692 bonds (distance) P-C4' energy: -58.196 flat angles C4'-P-C4' energy: -64.050 flat angles P-C4'-P energy: -44.970 tors. eta vs tors. theta energy: -89.879 Dist. restrs. and SS energy: 0.262 (S_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: 204 Temperature: 1.150000 Total energy: -900.233749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.233749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.765144 (E_RNA) where: Base-Base interactions energy: -611.170 where: short stacking energy: -252.214 Base-Backbone interact. energy: -0.383 local terms energy: -290.212213 where: bonds (distance) C4'-P energy: -57.242 bonds (distance) P-C4' energy: -59.079 flat angles C4'-P-C4' energy: -58.915 flat angles P-C4'-P energy: -39.521 tors. eta vs tors. theta energy: -75.455 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -853.897459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.897459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.217949 (E_RNA) where: Base-Base interactions energy: -581.094 where: short stacking energy: -222.438 Base-Backbone interact. energy: -1.563 local terms energy: -272.560644 where: bonds (distance) C4'-P energy: -49.149 bonds (distance) P-C4' energy: -61.141 flat angles C4'-P-C4' energy: -60.936 flat angles P-C4'-P energy: -35.846 tors. eta vs tors. theta energy: -65.489 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -821.242176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.242176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.439396 (E_RNA) where: Base-Base interactions energy: -545.933 where: short stacking energy: -218.960 Base-Backbone interact. energy: -1.222 local terms energy: -275.284158 where: bonds (distance) C4'-P energy: -52.351 bonds (distance) P-C4' energy: -54.923 flat angles C4'-P-C4' energy: -59.813 flat angles P-C4'-P energy: -46.973 tors. eta vs tors. theta energy: -61.224 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -787.824800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.824800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.590861 (E_RNA) where: Base-Base interactions energy: -546.168 where: short stacking energy: -216.849 Base-Backbone interact. energy: 1.243 local terms energy: -243.666014 where: bonds (distance) C4'-P energy: -48.046 bonds (distance) P-C4' energy: -44.735 flat angles C4'-P-C4' energy: -59.220 flat angles P-C4'-P energy: -27.167 tors. eta vs tors. theta energy: -64.498 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -701.253384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.253384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.505321 (E_RNA) where: Base-Base interactions energy: -487.201 where: short stacking energy: -194.054 Base-Backbone interact. energy: -1.389 local terms energy: -216.915648 where: bonds (distance) C4'-P energy: -42.145 bonds (distance) P-C4' energy: -43.815 flat angles C4'-P-C4' energy: -55.853 flat angles P-C4'-P energy: -31.831 tors. eta vs tors. theta energy: -43.272 Dist. restrs. and SS energy: 4.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -1091.269348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.269348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.270256 (E_RNA) where: Base-Base interactions energy: -741.785 where: short stacking energy: -315.509 Base-Backbone interact. energy: -0.283 local terms energy: -350.201946 where: bonds (distance) C4'-P energy: -64.404 bonds (distance) P-C4' energy: -61.297 flat angles C4'-P-C4' energy: -78.530 flat angles P-C4'-P energy: -52.731 tors. eta vs tors. theta energy: -93.240 Dist. restrs. and SS energy: 1.001 (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: 9 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -1073.782487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.782487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.606180 (E_RNA) where: Base-Base interactions energy: -736.159 where: short stacking energy: -315.717 Base-Backbone interact. energy: -3.218 local terms energy: -335.229407 where: bonds (distance) C4'-P energy: -56.143 bonds (distance) P-C4' energy: -66.953 flat angles C4'-P-C4' energy: -63.553 flat angles P-C4'-P energy: -52.752 tors. eta vs tors. theta energy: -95.828 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -1074.390475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.390475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.874830 (E_RNA) where: Base-Base interactions energy: -736.299 where: short stacking energy: -292.172 Base-Backbone interact. energy: -0.352 local terms energy: -339.223926 where: bonds (distance) C4'-P energy: -68.476 bonds (distance) P-C4' energy: -59.264 flat angles C4'-P-C4' energy: -76.196 flat angles P-C4'-P energy: -42.679 tors. eta vs tors. theta energy: -92.609 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -1024.965636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.965636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.594940 (E_RNA) where: Base-Base interactions energy: -705.953 where: short stacking energy: -302.132 Base-Backbone interact. energy: -0.235 local terms energy: -319.406835 where: bonds (distance) C4'-P energy: -51.608 bonds (distance) P-C4' energy: -61.207 flat angles C4'-P-C4' energy: -63.895 flat angles P-C4'-P energy: -46.555 tors. eta vs tors. theta energy: -96.141 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -964.003711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.003711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.918803 (E_RNA) where: Base-Base interactions energy: -666.991 where: short stacking energy: -277.842 Base-Backbone interact. energy: 4.160 local terms energy: -302.088255 where: bonds (distance) C4'-P energy: -57.395 bonds (distance) P-C4' energy: -56.230 flat angles C4'-P-C4' energy: -66.542 flat angles P-C4'-P energy: -34.605 tors. eta vs tors. theta energy: -87.316 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -908.156776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.156776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.816466 (E_RNA) where: Base-Base interactions energy: -624.199 where: short stacking energy: -265.932 Base-Backbone interact. energy: -1.630 local terms energy: -282.988066 where: bonds (distance) C4'-P energy: -59.838 bonds (distance) P-C4' energy: -56.434 flat angles C4'-P-C4' energy: -49.369 flat angles P-C4'-P energy: -36.801 tors. eta vs tors. theta energy: -80.547 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -858.446317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.446317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.638704 (E_RNA) where: Base-Base interactions energy: -609.501 where: short stacking energy: -249.210 Base-Backbone interact. energy: 0.235 local terms energy: -249.372897 where: bonds (distance) C4'-P energy: -37.834 bonds (distance) P-C4' energy: -41.013 flat angles C4'-P-C4' energy: -55.337 flat angles P-C4'-P energy: -45.803 tors. eta vs tors. theta energy: -69.386 Dist. restrs. and SS energy: 0.192 (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: 205 Temperature: 1.250000 Total energy: -816.947759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.947759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.726651 (E_RNA) where: Base-Base interactions energy: -539.431 where: short stacking energy: -214.736 Base-Backbone interact. energy: 1.341 local terms energy: -279.636086 where: bonds (distance) C4'-P energy: -61.209 bonds (distance) P-C4' energy: -59.868 flat angles C4'-P-C4' energy: -62.093 flat angles P-C4'-P energy: -29.990 tors. eta vs tors. theta energy: -66.475 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -819.916992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.916992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.318054 (E_RNA) where: Base-Base interactions energy: -553.744 where: short stacking energy: -225.374 Base-Backbone interact. energy: 6.313 local terms energy: -273.887304 where: bonds (distance) C4'-P energy: -57.465 bonds (distance) P-C4' energy: -44.296 flat angles C4'-P-C4' energy: -65.524 flat angles P-C4'-P energy: -38.213 tors. eta vs tors. theta energy: -68.389 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -761.896556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.896556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.225702 (E_RNA) where: Base-Base interactions energy: -527.064 where: short stacking energy: -215.464 Base-Backbone interact. energy: -1.660 local terms energy: -234.501981 where: bonds (distance) C4'-P energy: -51.881 bonds (distance) P-C4' energy: -46.776 flat angles C4'-P-C4' energy: -54.475 flat angles P-C4'-P energy: -31.887 tors. eta vs tors. theta energy: -49.482 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -1091.069094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.069094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.269548 (E_RNA) where: Base-Base interactions energy: -750.219 where: short stacking energy: -316.265 Base-Backbone interact. energy: -2.324 local terms energy: -338.727149 where: bonds (distance) C4'-P energy: -64.569 bonds (distance) P-C4' energy: -65.232 flat angles C4'-P-C4' energy: -66.003 flat angles P-C4'-P energy: -44.596 tors. eta vs tors. theta energy: -98.327 Dist. restrs. and SS energy: 0.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -1065.616218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.616218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.177073 (E_RNA) where: Base-Base interactions energy: -739.324 where: short stacking energy: -298.863 Base-Backbone interact. energy: 0.639 local terms energy: -327.492158 where: bonds (distance) C4'-P energy: -64.752 bonds (distance) P-C4' energy: -58.404 flat angles C4'-P-C4' energy: -71.634 flat angles P-C4'-P energy: -43.190 tors. eta vs tors. theta energy: -89.513 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -1066.989510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.989510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.579616 (E_RNA) where: Base-Base interactions energy: -738.452 where: short stacking energy: -299.971 Base-Backbone interact. energy: -2.036 local terms energy: -327.092145 where: bonds (distance) C4'-P energy: -50.856 bonds (distance) P-C4' energy: -64.342 flat angles C4'-P-C4' energy: -63.739 flat angles P-C4'-P energy: -49.364 tors. eta vs tors. theta energy: -98.792 Dist. restrs. and SS energy: 0.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -995.675153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.675153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.475152 (E_RNA) where: Base-Base interactions energy: -670.008 where: short stacking energy: -278.362 Base-Backbone interact. energy: -1.639 local terms energy: -325.827245 where: bonds (distance) C4'-P energy: -55.218 bonds (distance) P-C4' energy: -67.288 flat angles C4'-P-C4' energy: -62.416 flat angles P-C4'-P energy: -54.210 tors. eta vs tors. theta energy: -86.695 Dist. restrs. and SS energy: 1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -971.166546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.166546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.793525 (E_RNA) where: Base-Base interactions energy: -653.476 where: short stacking energy: -287.458 Base-Backbone interact. energy: -0.989 local terms energy: -318.328181 where: bonds (distance) C4'-P energy: -61.321 bonds (distance) P-C4' energy: -49.953 flat angles C4'-P-C4' energy: -70.345 flat angles P-C4'-P energy: -42.377 tors. eta vs tors. theta energy: -94.332 Dist. restrs. and SS energy: 1.627 (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: 8 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -925.737417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.737417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.715933 (E_RNA) where: Base-Base interactions energy: -632.471 where: short stacking energy: -254.492 Base-Backbone interact. energy: 0.989 local terms energy: -298.234107 where: bonds (distance) C4'-P energy: -63.613 bonds (distance) P-C4' energy: -54.608 flat angles C4'-P-C4' energy: -65.440 flat angles P-C4'-P energy: -48.368 tors. eta vs tors. theta energy: -66.205 Dist. restrs. and SS energy: 3.979 (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: 10 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -870.257301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.257301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.998356 (E_RNA) where: Base-Base interactions energy: -582.277 where: short stacking energy: -243.433 Base-Backbone interact. energy: -0.819 local terms energy: -287.902704 where: bonds (distance) C4'-P energy: -58.496 bonds (distance) P-C4' energy: -45.476 flat angles C4'-P-C4' energy: -63.050 flat angles P-C4'-P energy: -47.986 tors. eta vs tors. theta energy: -72.894 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -823.796350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.796350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.030321 (E_RNA) where: Base-Base interactions energy: -549.475 where: short stacking energy: -222.964 Base-Backbone interact. energy: 0.169 local terms energy: -275.724351 where: bonds (distance) C4'-P energy: -47.608 bonds (distance) P-C4' energy: -58.895 flat angles C4'-P-C4' energy: -61.956 flat angles P-C4'-P energy: -37.736 tors. eta vs tors. theta energy: -69.530 Dist. restrs. and SS energy: 1.234 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -776.380977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.380977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.248346 (E_RNA) where: Base-Base interactions energy: -528.643 where: short stacking energy: -206.723 Base-Backbone interact. energy: 3.725 local terms energy: -252.330183 where: bonds (distance) C4'-P energy: -60.560 bonds (distance) P-C4' energy: -47.733 flat angles C4'-P-C4' energy: -61.115 flat angles P-C4'-P energy: -37.330 tors. eta vs tors. theta energy: -45.593 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -774.274146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.274146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.091836 (E_RNA) where: Base-Base interactions energy: -538.563 where: short stacking energy: -211.122 Base-Backbone interact. energy: 0.128 local terms energy: -236.656542 where: bonds (distance) C4'-P energy: -37.967 bonds (distance) P-C4' energy: -59.021 flat angles C4'-P-C4' energy: -50.373 flat angles P-C4'-P energy: -29.410 tors. eta vs tors. theta energy: -59.886 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -1095.929889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.929889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.495093 (E_RNA) where: Base-Base interactions energy: -752.036 where: short stacking energy: -311.471 Base-Backbone interact. energy: -2.255 local terms energy: -343.205049 where: bonds (distance) C4'-P energy: -61.624 bonds (distance) P-C4' energy: -62.196 flat angles C4'-P-C4' energy: -70.980 flat angles P-C4'-P energy: -50.094 tors. eta vs tors. theta energy: -98.312 Dist. restrs. and SS energy: 1.565 (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: 207 Temperature: 0.950000 Total energy: -1078.112048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.112048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.456044 (E_RNA) where: Base-Base interactions energy: -736.465 where: short stacking energy: -297.622 Base-Backbone interact. energy: -0.227 local terms energy: -341.764716 where: bonds (distance) C4'-P energy: -69.547 bonds (distance) P-C4' energy: -60.164 flat angles C4'-P-C4' energy: -73.203 flat angles P-C4'-P energy: -44.197 tors. eta vs tors. theta energy: -94.654 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -1050.813817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.813817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.348807 (E_RNA) where: Base-Base interactions energy: -727.148 where: short stacking energy: -289.754 Base-Backbone interact. energy: -0.981 local terms energy: -324.218889 where: bonds (distance) C4'-P energy: -64.756 bonds (distance) P-C4' energy: -53.231 flat angles C4'-P-C4' energy: -73.037 flat angles P-C4'-P energy: -48.237 tors. eta vs tors. theta energy: -84.958 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -1022.231763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.231763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.122096 (E_RNA) where: Base-Base interactions energy: -695.649 where: short stacking energy: -292.061 Base-Backbone interact. energy: -1.244 local terms energy: -326.228914 where: bonds (distance) C4'-P energy: -52.853 bonds (distance) P-C4' energy: -63.623 flat angles C4'-P-C4' energy: -67.470 flat angles P-C4'-P energy: -51.630 tors. eta vs tors. theta energy: -90.654 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -970.526487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.526487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.700824 (E_RNA) where: Base-Base interactions energy: -649.801 where: short stacking energy: -259.807 Base-Backbone interact. energy: -0.496 local terms energy: -321.404067 where: bonds (distance) C4'-P energy: -68.545 bonds (distance) P-C4' energy: -59.020 flat angles C4'-P-C4' energy: -66.593 flat angles P-C4'-P energy: -45.323 tors. eta vs tors. theta energy: -81.923 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -923.874201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.874201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.125790 (E_RNA) where: Base-Base interactions energy: -654.089 where: short stacking energy: -285.161 Base-Backbone interact. energy: 1.846 local terms energy: -272.883332 where: bonds (distance) C4'-P energy: -59.032 bonds (distance) P-C4' energy: -38.994 flat angles C4'-P-C4' energy: -61.739 flat angles P-C4'-P energy: -35.126 tors. eta vs tors. theta energy: -77.992 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -841.233866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.233866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.129036 (E_RNA) where: Base-Base interactions energy: -571.828 where: short stacking energy: -230.329 Base-Backbone interact. energy: -4.230 local terms energy: -266.071355 where: bonds (distance) C4'-P energy: -46.807 bonds (distance) P-C4' energy: -59.068 flat angles C4'-P-C4' energy: -62.042 flat angles P-C4'-P energy: -36.510 tors. eta vs tors. theta energy: -61.644 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -850.363195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.363195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.727937 (E_RNA) where: Base-Base interactions energy: -572.658 where: short stacking energy: -234.076 Base-Backbone interact. energy: -0.339 local terms energy: -278.731231 where: bonds (distance) C4'-P energy: -46.325 bonds (distance) P-C4' energy: -58.862 flat angles C4'-P-C4' energy: -65.353 flat angles P-C4'-P energy: -38.409 tors. eta vs tors. theta energy: -69.783 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -795.264301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.264301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.222992 (E_RNA) where: Base-Base interactions energy: -541.456 where: short stacking energy: -211.105 Base-Backbone interact. energy: -2.366 local terms energy: -252.401377 where: bonds (distance) C4'-P energy: -44.054 bonds (distance) P-C4' energy: -60.027 flat angles C4'-P-C4' energy: -48.547 flat angles P-C4'-P energy: -39.076 tors. eta vs tors. theta energy: -60.698 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -762.868548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.868548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.506987 (E_RNA) where: Base-Base interactions energy: -534.094 where: short stacking energy: -210.952 Base-Backbone interact. energy: -0.463 local terms energy: -228.950056 where: bonds (distance) C4'-P energy: -44.949 bonds (distance) P-C4' energy: -55.551 flat angles C4'-P-C4' energy: -53.905 flat angles P-C4'-P energy: -21.014 tors. eta vs tors. theta energy: -53.531 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -1099.461661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.461661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.451925 (E_RNA) where: Base-Base interactions energy: -759.125 where: short stacking energy: -322.480 Base-Backbone interact. energy: -1.289 local terms energy: -340.038684 where: bonds (distance) C4'-P energy: -65.305 bonds (distance) P-C4' energy: -63.479 flat angles C4'-P-C4' energy: -64.088 flat angles P-C4'-P energy: -47.326 tors. eta vs tors. theta energy: -99.841 Dist. restrs. and SS energy: 0.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -1074.881620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.881620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.605827 (E_RNA) where: Base-Base interactions energy: -742.855 where: short stacking energy: -301.579 Base-Backbone interact. energy: -1.661 local terms energy: -331.090634 where: bonds (distance) C4'-P energy: -57.805 bonds (distance) P-C4' energy: -59.823 flat angles C4'-P-C4' energy: -69.968 flat angles P-C4'-P energy: -46.658 tors. eta vs tors. theta energy: -96.836 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -1049.903017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.903017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.050790 (E_RNA) where: Base-Base interactions energy: -735.427 where: short stacking energy: -293.084 Base-Backbone interact. energy: -1.117 local terms energy: -314.506510 where: bonds (distance) C4'-P energy: -63.662 bonds (distance) P-C4' energy: -58.311 flat angles C4'-P-C4' energy: -66.240 flat angles P-C4'-P energy: -39.587 tors. eta vs tors. theta energy: -86.706 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -1000.402974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.402974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.171135 (E_RNA) where: Base-Base interactions energy: -683.625 where: short stacking energy: -280.958 Base-Backbone interact. energy: 0.310 local terms energy: -317.856327 where: bonds (distance) C4'-P energy: -60.094 bonds (distance) P-C4' energy: -64.947 flat angles C4'-P-C4' energy: -67.128 flat angles P-C4'-P energy: -42.483 tors. eta vs tors. theta energy: -83.204 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -953.775553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.775553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.500380 (E_RNA) where: Base-Base interactions energy: -658.859 where: short stacking energy: -270.267 Base-Backbone interact. energy: -1.207 local terms energy: -295.433439 where: bonds (distance) C4'-P energy: -52.348 bonds (distance) P-C4' energy: -63.935 flat angles C4'-P-C4' energy: -61.641 flat angles P-C4'-P energy: -37.221 tors. eta vs tors. theta energy: -80.288 Dist. restrs. and SS energy: 1.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -954.365842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.365842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.795868 (E_RNA) where: Base-Base interactions energy: -653.090 where: short stacking energy: -279.882 Base-Backbone interact. energy: -0.395 local terms energy: -302.310651 where: bonds (distance) C4'-P energy: -61.137 bonds (distance) P-C4' energy: -49.767 flat angles C4'-P-C4' energy: -67.918 flat angles P-C4'-P energy: -36.312 tors. eta vs tors. theta energy: -87.177 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -872.659962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.659962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.901963 (E_RNA) where: Base-Base interactions energy: -588.322 where: short stacking energy: -244.617 Base-Backbone interact. energy: -5.003 local terms energy: -281.577350 where: bonds (distance) C4'-P energy: -56.830 bonds (distance) P-C4' energy: -49.510 flat angles C4'-P-C4' energy: -53.348 flat angles P-C4'-P energy: -43.763 tors. eta vs tors. theta energy: -78.126 Dist. restrs. and SS energy: 2.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -871.620658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.620658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.267856 (E_RNA) where: Base-Base interactions energy: -585.846 where: short stacking energy: -241.436 Base-Backbone interact. energy: -0.478 local terms energy: -285.943261 where: bonds (distance) C4'-P energy: -54.891 bonds (distance) P-C4' energy: -63.034 flat angles C4'-P-C4' energy: -61.387 flat angles P-C4'-P energy: -42.317 tors. eta vs tors. theta energy: -64.315 Dist. restrs. and SS energy: 0.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -773.515674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.515674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.383474 (E_RNA) where: Base-Base interactions energy: -544.753 where: short stacking energy: -217.199 Base-Backbone interact. energy: -1.031 local terms energy: -228.599728 where: bonds (distance) C4'-P energy: -42.069 bonds (distance) P-C4' energy: -44.724 flat angles C4'-P-C4' energy: -52.926 flat angles P-C4'-P energy: -33.264 tors. eta vs tors. theta energy: -55.617 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -751.675151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.675151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.116247 (E_RNA) where: Base-Base interactions energy: -518.710 where: short stacking energy: -210.423 Base-Backbone interact. energy: 1.739 local terms energy: -235.146117 where: bonds (distance) C4'-P energy: -47.614 bonds (distance) P-C4' energy: -41.279 flat angles C4'-P-C4' energy: -57.242 flat angles P-C4'-P energy: -34.491 tors. eta vs tors. theta energy: -54.520 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -1109.441731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.441731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.736723 (E_RNA) where: Base-Base interactions energy: -755.646 where: short stacking energy: -331.766 Base-Backbone interact. energy: 0.045 local terms energy: -355.135095 where: bonds (distance) C4'-P energy: -60.759 bonds (distance) P-C4' energy: -73.105 flat angles C4'-P-C4' energy: -70.022 flat angles P-C4'-P energy: -49.551 tors. eta vs tors. theta energy: -101.698 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -1080.835170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.835170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.840334 (E_RNA) where: Base-Base interactions energy: -757.601 where: short stacking energy: -311.497 Base-Backbone interact. energy: -0.387 local terms energy: -324.852181 where: bonds (distance) C4'-P energy: -58.101 bonds (distance) P-C4' energy: -52.170 flat angles C4'-P-C4' energy: -67.140 flat angles P-C4'-P energy: -53.414 tors. eta vs tors. theta energy: -94.027 Dist. restrs. and SS energy: 2.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -1054.417549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.417549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.284590 (E_RNA) where: Base-Base interactions energy: -736.205 where: short stacking energy: -293.124 Base-Backbone interact. energy: -0.360 local terms energy: -318.719568 where: bonds (distance) C4'-P energy: -45.631 bonds (distance) P-C4' energy: -62.463 flat angles C4'-P-C4' energy: -73.126 flat angles P-C4'-P energy: -45.389 tors. eta vs tors. theta energy: -92.110 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -1029.832021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.832021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.185259 (E_RNA) where: Base-Base interactions energy: -698.028 where: short stacking energy: -295.074 Base-Backbone interact. energy: -0.491 local terms energy: -332.665655 where: bonds (distance) C4'-P energy: -64.852 bonds (distance) P-C4' energy: -56.575 flat angles C4'-P-C4' energy: -67.109 flat angles P-C4'-P energy: -44.139 tors. eta vs tors. theta energy: -99.990 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -961.562621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.562621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.482398 (E_RNA) where: Base-Base interactions energy: -654.686 where: short stacking energy: -261.299 Base-Backbone interact. energy: 0.712 local terms energy: -308.508473 where: bonds (distance) C4'-P energy: -56.793 bonds (distance) P-C4' energy: -66.926 flat angles C4'-P-C4' energy: -60.542 flat angles P-C4'-P energy: -42.675 tors. eta vs tors. theta energy: -81.572 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -942.069923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.069923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.476011 (E_RNA) where: Base-Base interactions energy: -632.250 where: short stacking energy: -263.008 Base-Backbone interact. energy: -1.118 local terms energy: -309.108131 where: bonds (distance) C4'-P energy: -59.512 bonds (distance) P-C4' energy: -49.604 flat angles C4'-P-C4' energy: -67.547 flat angles P-C4'-P energy: -49.543 tors. eta vs tors. theta energy: -82.902 Dist. restrs. and SS energy: 0.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -842.451024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.451024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.195764 (E_RNA) where: Base-Base interactions energy: -574.976 where: short stacking energy: -230.728 Base-Backbone interact. energy: 2.283 local terms energy: -271.502162 where: bonds (distance) C4'-P energy: -36.635 bonds (distance) P-C4' energy: -63.956 flat angles C4'-P-C4' energy: -54.798 flat angles P-C4'-P energy: -47.855 tors. eta vs tors. theta energy: -68.257 Dist. restrs. and SS energy: 1.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -796.425141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.425141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.159163 (E_RNA) where: Base-Base interactions energy: -530.561 where: short stacking energy: -210.127 Base-Backbone interact. energy: 2.269 local terms energy: -269.866862 where: bonds (distance) C4'-P energy: -52.913 bonds (distance) P-C4' energy: -55.432 flat angles C4'-P-C4' energy: -58.960 flat angles P-C4'-P energy: -36.122 tors. eta vs tors. theta energy: -66.440 Dist. restrs. and SS energy: 1.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -799.735961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.735961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.359291 (E_RNA) where: Base-Base interactions energy: -547.975 where: short stacking energy: -226.620 Base-Backbone interact. energy: 0.887 local terms energy: -253.271379 where: bonds (distance) C4'-P energy: -51.135 bonds (distance) P-C4' energy: -46.223 flat angles C4'-P-C4' energy: -50.022 flat angles P-C4'-P energy: -42.240 tors. eta vs tors. theta energy: -63.651 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -715.452546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.452546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.126555 (E_RNA) where: Base-Base interactions energy: -477.672 where: short stacking energy: -184.020 Base-Backbone interact. energy: -0.094 local terms energy: -239.360101 where: bonds (distance) C4'-P energy: -36.823 bonds (distance) P-C4' energy: -67.729 flat angles C4'-P-C4' energy: -55.801 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -53.097 Dist. restrs. and SS energy: 1.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -1114.025380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.025380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.995108 (E_RNA) where: Base-Base interactions energy: -755.042 where: short stacking energy: -314.627 Base-Backbone interact. energy: -4.911 local terms energy: -355.042086 where: bonds (distance) C4'-P energy: -68.988 bonds (distance) P-C4' energy: -71.271 flat angles C4'-P-C4' energy: -70.572 flat angles P-C4'-P energy: -43.915 tors. eta vs tors. theta energy: -100.297 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -1079.495149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.495149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.213897 (E_RNA) where: Base-Base interactions energy: -747.607 where: short stacking energy: -297.371 Base-Backbone interact. energy: 1.188 local terms energy: -334.795700 where: bonds (distance) C4'-P energy: -64.250 bonds (distance) P-C4' energy: -67.849 flat angles C4'-P-C4' energy: -68.986 flat angles P-C4'-P energy: -44.759 tors. eta vs tors. theta energy: -88.952 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -1067.930437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.930437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.474787 (E_RNA) where: Base-Base interactions energy: -737.069 where: short stacking energy: -299.949 Base-Backbone interact. energy: -1.500 local terms energy: -329.905440 where: bonds (distance) C4'-P energy: -57.465 bonds (distance) P-C4' energy: -61.808 flat angles C4'-P-C4' energy: -68.540 flat angles P-C4'-P energy: -50.719 tors. eta vs tors. theta energy: -91.372 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -991.774366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.774366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.117497 (E_RNA) where: Base-Base interactions energy: -667.502 where: short stacking energy: -273.077 Base-Backbone interact. energy: -1.327 local terms energy: -324.288482 where: bonds (distance) C4'-P energy: -53.957 bonds (distance) P-C4' energy: -68.563 flat angles C4'-P-C4' energy: -69.410 flat angles P-C4'-P energy: -42.159 tors. eta vs tors. theta energy: -90.200 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -957.162198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.162198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.951458 (E_RNA) where: Base-Base interactions energy: -662.402 where: short stacking energy: -275.141 Base-Backbone interact. energy: -0.417 local terms energy: -295.132618 where: bonds (distance) C4'-P energy: -54.109 bonds (distance) P-C4' energy: -46.979 flat angles C4'-P-C4' energy: -69.255 flat angles P-C4'-P energy: -39.745 tors. eta vs tors. theta energy: -85.044 Dist. restrs. and SS energy: 0.789 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -929.332251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.332251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.971557 (E_RNA) where: Base-Base interactions energy: -636.913 where: short stacking energy: -275.067 Base-Backbone interact. energy: -1.315 local terms energy: -292.743557 where: bonds (distance) C4'-P energy: -49.393 bonds (distance) P-C4' energy: -58.474 flat angles C4'-P-C4' energy: -59.149 flat angles P-C4'-P energy: -45.604 tors. eta vs tors. theta energy: -80.123 Dist. restrs. and SS energy: 1.639 (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: 5 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -834.091054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.091054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.035126 (E_RNA) where: Base-Base interactions energy: -576.574 where: short stacking energy: -244.573 Base-Backbone interact. energy: -0.048 local terms energy: -258.412667 where: bonds (distance) C4'-P energy: -41.509 bonds (distance) P-C4' energy: -58.035 flat angles C4'-P-C4' energy: -56.513 flat angles P-C4'-P energy: -39.798 tors. eta vs tors. theta energy: -62.557 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -831.788374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.788374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.320192 (E_RNA) where: Base-Base interactions energy: -576.007 where: short stacking energy: -236.668 Base-Backbone interact. energy: -1.681 local terms energy: -255.632572 where: bonds (distance) C4'-P energy: -39.093 bonds (distance) P-C4' energy: -47.169 flat angles C4'-P-C4' energy: -60.676 flat angles P-C4'-P energy: -41.309 tors. eta vs tors. theta energy: -67.385 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -744.852758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.852758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.894618 (E_RNA) where: Base-Base interactions energy: -492.640 where: short stacking energy: -200.842 Base-Backbone interact. energy: -1.099 local terms energy: -253.154767 where: bonds (distance) C4'-P energy: -48.621 bonds (distance) P-C4' energy: -53.710 flat angles C4'-P-C4' energy: -58.289 flat angles P-C4'-P energy: -38.834 tors. eta vs tors. theta energy: -53.701 Dist. restrs. and SS energy: 2.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -721.591113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.591113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.665869 (E_RNA) where: Base-Base interactions energy: -484.257 where: short stacking energy: -212.374 Base-Backbone interact. energy: 1.043 local terms energy: -240.451657 where: bonds (distance) C4'-P energy: -51.845 bonds (distance) P-C4' energy: -47.581 flat angles C4'-P-C4' energy: -45.263 flat angles P-C4'-P energy: -42.585 tors. eta vs tors. theta energy: -53.177 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -1110.546415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.546415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.924565 (E_RNA) where: Base-Base interactions energy: -753.663 where: short stacking energy: -317.892 Base-Backbone interact. energy: -2.537 local terms energy: -355.724653 where: bonds (distance) C4'-P energy: -65.675 bonds (distance) P-C4' energy: -67.675 flat angles C4'-P-C4' energy: -71.631 flat angles P-C4'-P energy: -50.337 tors. eta vs tors. theta energy: -100.406 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -1098.416521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.416521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.451028 (E_RNA) where: Base-Base interactions energy: -751.826 where: short stacking energy: -318.314 Base-Backbone interact. energy: -0.721 local terms energy: -346.903629 where: bonds (distance) C4'-P energy: -64.835 bonds (distance) P-C4' energy: -63.154 flat angles C4'-P-C4' energy: -70.541 flat angles P-C4'-P energy: -47.457 tors. eta vs tors. theta energy: -100.916 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -1023.069416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.069416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.612287 (E_RNA) where: Base-Base interactions energy: -713.561 where: short stacking energy: -304.095 Base-Backbone interact. energy: 1.071 local terms energy: -311.122938 where: bonds (distance) C4'-P energy: -57.965 bonds (distance) P-C4' energy: -63.813 flat angles C4'-P-C4' energy: -63.638 flat angles P-C4'-P energy: -39.415 tors. eta vs tors. theta energy: -86.291 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -1014.784756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.784756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.616666 (E_RNA) where: Base-Base interactions energy: -695.210 where: short stacking energy: -275.543 Base-Backbone interact. energy: 0.888 local terms energy: -322.295347 where: bonds (distance) C4'-P energy: -63.548 bonds (distance) P-C4' energy: -72.296 flat angles C4'-P-C4' energy: -64.379 flat angles P-C4'-P energy: -41.556 tors. eta vs tors. theta energy: -80.516 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -956.847313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.847313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.644848 (E_RNA) where: Base-Base interactions energy: -657.925 where: short stacking energy: -272.464 Base-Backbone interact. energy: -1.381 local terms energy: -298.339069 where: bonds (distance) C4'-P energy: -45.599 bonds (distance) P-C4' energy: -56.239 flat angles C4'-P-C4' energy: -59.012 flat angles P-C4'-P energy: -54.950 tors. eta vs tors. theta energy: -82.540 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -936.577474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.577474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.135738 (E_RNA) where: Base-Base interactions energy: -649.437 where: short stacking energy: -276.054 Base-Backbone interact. energy: -2.055 local terms energy: -286.643505 where: bonds (distance) C4'-P energy: -48.163 bonds (distance) P-C4' energy: -43.727 flat angles C4'-P-C4' energy: -63.222 flat angles P-C4'-P energy: -43.914 tors. eta vs tors. theta energy: -87.617 Dist. restrs. and SS energy: 1.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -837.690048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.690048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.619622 (E_RNA) where: Base-Base interactions energy: -575.565 where: short stacking energy: -245.160 Base-Backbone interact. energy: -2.767 local terms energy: -260.287002 where: bonds (distance) C4'-P energy: -58.614 bonds (distance) P-C4' energy: -53.645 flat angles C4'-P-C4' energy: -60.675 flat angles P-C4'-P energy: -28.291 tors. eta vs tors. theta energy: -59.062 Dist. restrs. and SS energy: 0.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -855.695222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.695222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.963244 (E_RNA) where: Base-Base interactions energy: -591.596 where: short stacking energy: -246.867 Base-Backbone interact. energy: 0.469 local terms energy: -264.835787 where: bonds (distance) C4'-P energy: -36.037 bonds (distance) P-C4' energy: -60.819 flat angles C4'-P-C4' energy: -63.084 flat angles P-C4'-P energy: -36.862 tors. eta vs tors. theta energy: -68.033 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -743.170180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.170180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.390761 (E_RNA) where: Base-Base interactions energy: -495.957 where: short stacking energy: -211.324 Base-Backbone interact. energy: -1.389 local terms energy: -248.045026 where: bonds (distance) C4'-P energy: -59.461 bonds (distance) P-C4' energy: -40.934 flat angles C4'-P-C4' energy: -69.518 flat angles P-C4'-P energy: -32.525 tors. eta vs tors. theta energy: -45.607 Dist. restrs. and SS energy: 2.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -702.149660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.149660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.148613 (E_RNA) where: Base-Base interactions energy: -477.444 where: short stacking energy: -184.819 Base-Backbone interact. energy: -0.059 local terms energy: -225.645138 where: bonds (distance) C4'-P energy: -42.253 bonds (distance) P-C4' energy: -55.634 flat angles C4'-P-C4' energy: -60.948 flat angles P-C4'-P energy: -28.006 tors. eta vs tors. theta energy: -38.805 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -1115.269333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.269333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.373359 (E_RNA) where: Base-Base interactions energy: -790.431 where: short stacking energy: -311.392 Base-Backbone interact. energy: -2.385 local terms energy: -323.557198 where: bonds (distance) C4'-P energy: -51.463 bonds (distance) P-C4' energy: -61.465 flat angles C4'-P-C4' energy: -72.724 flat angles P-C4'-P energy: -43.192 tors. eta vs tors. theta energy: -94.713 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -1078.385485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.385485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.792795 (E_RNA) where: Base-Base interactions energy: -745.310 where: short stacking energy: -322.881 Base-Backbone interact. energy: -2.745 local terms energy: -331.737839 where: bonds (distance) C4'-P energy: -62.515 bonds (distance) P-C4' energy: -56.631 flat angles C4'-P-C4' energy: -73.653 flat angles P-C4'-P energy: -43.627 tors. eta vs tors. theta energy: -95.312 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -1041.850106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.850106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.928608 (E_RNA) where: Base-Base interactions energy: -713.170 where: short stacking energy: -287.532 Base-Backbone interact. energy: -2.142 local terms energy: -327.616467 where: bonds (distance) C4'-P energy: -64.582 bonds (distance) P-C4' energy: -54.538 flat angles C4'-P-C4' energy: -70.798 flat angles P-C4'-P energy: -49.874 tors. eta vs tors. theta energy: -87.825 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -999.696127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.696127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.190202 (E_RNA) where: Base-Base interactions energy: -674.200 where: short stacking energy: -296.276 Base-Backbone interact. energy: -1.815 local terms energy: -324.174895 where: bonds (distance) C4'-P energy: -59.350 bonds (distance) P-C4' energy: -56.254 flat angles C4'-P-C4' energy: -71.093 flat angles P-C4'-P energy: -46.365 tors. eta vs tors. theta energy: -91.113 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -977.138545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.138545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.434548 (E_RNA) where: Base-Base interactions energy: -669.101 where: short stacking energy: -278.070 Base-Backbone interact. energy: -1.089 local terms energy: -308.243764 where: bonds (distance) C4'-P energy: -58.211 bonds (distance) P-C4' energy: -45.219 flat angles C4'-P-C4' energy: -73.492 flat angles P-C4'-P energy: -46.927 tors. eta vs tors. theta energy: -84.394 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -918.521320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.521320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.030216 (E_RNA) where: Base-Base interactions energy: -621.861 where: short stacking energy: -253.159 Base-Backbone interact. energy: 0.385 local terms energy: -298.554157 where: bonds (distance) C4'-P energy: -61.550 bonds (distance) P-C4' energy: -54.285 flat angles C4'-P-C4' energy: -65.703 flat angles P-C4'-P energy: -41.464 tors. eta vs tors. theta energy: -75.553 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -881.993531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.993531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.821668 (E_RNA) where: Base-Base interactions energy: -593.085 where: short stacking energy: -245.607 Base-Backbone interact. energy: -0.799 local terms energy: -288.936906 where: bonds (distance) C4'-P energy: -58.801 bonds (distance) P-C4' energy: -50.917 flat angles C4'-P-C4' energy: -58.032 flat angles P-C4'-P energy: -43.812 tors. eta vs tors. theta energy: -77.376 Dist. restrs. and SS energy: 0.828 (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: 10 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -855.227309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.227309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.059256 (E_RNA) where: Base-Base interactions energy: -570.361 where: short stacking energy: -222.756 Base-Backbone interact. energy: -0.583 local terms energy: -285.115603 where: bonds (distance) C4'-P energy: -52.810 bonds (distance) P-C4' energy: -50.734 flat angles C4'-P-C4' energy: -59.943 flat angles P-C4'-P energy: -43.333 tors. eta vs tors. theta energy: -78.295 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -822.108543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.108543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.069258 (E_RNA) where: Base-Base interactions energy: -560.090 where: short stacking energy: -227.087 Base-Backbone interact. energy: -1.193 local terms energy: -261.786920 where: bonds (distance) C4'-P energy: -53.980 bonds (distance) P-C4' energy: -52.145 flat angles C4'-P-C4' energy: -58.924 flat angles P-C4'-P energy: -34.052 tors. eta vs tors. theta energy: -62.686 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -723.926995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.926995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.374848 (E_RNA) where: Base-Base interactions energy: -482.781 where: short stacking energy: -185.084 Base-Backbone interact. energy: 0.909 local terms energy: -243.503180 where: bonds (distance) C4'-P energy: -39.067 bonds (distance) P-C4' energy: -61.469 flat angles C4'-P-C4' energy: -59.737 flat angles P-C4'-P energy: -42.704 tors. eta vs tors. theta energy: -40.526 Dist. restrs. and SS energy: 1.448 (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: 9 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -1118.156195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.156195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.926947 (E_RNA) where: Base-Base interactions energy: -766.476 where: short stacking energy: -307.340 Base-Backbone interact. energy: -1.432 local terms energy: -351.018973 where: bonds (distance) C4'-P energy: -66.437 bonds (distance) P-C4' energy: -70.833 flat angles C4'-P-C4' energy: -70.351 flat angles P-C4'-P energy: -52.076 tors. eta vs tors. theta energy: -91.323 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -1072.341604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.341604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.523190 (E_RNA) where: Base-Base interactions energy: -736.219 where: short stacking energy: -295.433 Base-Backbone interact. energy: -0.943 local terms energy: -336.361499 where: bonds (distance) C4'-P energy: -63.869 bonds (distance) P-C4' energy: -65.458 flat angles C4'-P-C4' energy: -72.575 flat angles P-C4'-P energy: -40.285 tors. eta vs tors. theta energy: -94.175 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -1056.507194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.507194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.976901 (E_RNA) where: Base-Base interactions energy: -715.497 where: short stacking energy: -295.270 Base-Backbone interact. energy: -2.136 local terms energy: -339.343735 where: bonds (distance) C4'-P energy: -57.903 bonds (distance) P-C4' energy: -61.239 flat angles C4'-P-C4' energy: -71.213 flat angles P-C4'-P energy: -52.769 tors. eta vs tors. theta energy: -96.219 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -1022.973570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.973570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.826913 (E_RNA) where: Base-Base interactions energy: -700.308 where: short stacking energy: -298.253 Base-Backbone interact. energy: -0.649 local terms energy: -322.870038 where: bonds (distance) C4'-P energy: -51.077 bonds (distance) P-C4' energy: -67.570 flat angles C4'-P-C4' energy: -71.845 flat angles P-C4'-P energy: -37.204 tors. eta vs tors. theta energy: -95.175 Dist. restrs. and SS energy: 0.853 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -962.691059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.691059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.877320 (E_RNA) where: Base-Base interactions energy: -657.162 where: short stacking energy: -274.923 Base-Backbone interact. energy: -0.370 local terms energy: -306.345662 where: bonds (distance) C4'-P energy: -58.091 bonds (distance) P-C4' energy: -68.866 flat angles C4'-P-C4' energy: -67.469 flat angles P-C4'-P energy: -27.156 tors. eta vs tors. theta energy: -84.764 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -907.901194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.901194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.725098 (E_RNA) where: Base-Base interactions energy: -615.706 where: short stacking energy: -267.811 Base-Backbone interact. energy: -0.325 local terms energy: -293.693991 where: bonds (distance) C4'-P energy: -54.091 bonds (distance) P-C4' energy: -57.912 flat angles C4'-P-C4' energy: -62.138 flat angles P-C4'-P energy: -34.085 tors. eta vs tors. theta energy: -85.467 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -846.858384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.858384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.232258 (E_RNA) where: Base-Base interactions energy: -557.387 where: short stacking energy: -214.035 Base-Backbone interact. energy: -0.338 local terms energy: -290.507061 where: bonds (distance) C4'-P energy: -57.764 bonds (distance) P-C4' energy: -60.655 flat angles C4'-P-C4' energy: -64.125 flat angles P-C4'-P energy: -46.293 tors. eta vs tors. theta energy: -61.670 Dist. restrs. and SS energy: 1.374 (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: 1 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -856.806631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.806631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.515809 (E_RNA) where: Base-Base interactions energy: -587.330 where: short stacking energy: -228.308 Base-Backbone interact. energy: -0.498 local terms energy: -269.687015 where: bonds (distance) C4'-P energy: -50.133 bonds (distance) P-C4' energy: -57.227 flat angles C4'-P-C4' energy: -58.996 flat angles P-C4'-P energy: -32.530 tors. eta vs tors. theta energy: -70.801 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -809.053377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.053377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.300637 (E_RNA) where: Base-Base interactions energy: -551.781 where: short stacking energy: -203.251 Base-Backbone interact. energy: -2.208 local terms energy: -256.311404 where: bonds (distance) C4'-P energy: -51.410 bonds (distance) P-C4' energy: -52.628 flat angles C4'-P-C4' energy: -61.184 flat angles P-C4'-P energy: -34.882 tors. eta vs tors. theta energy: -56.206 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -700.148459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.148459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.993519 (E_RNA) where: Base-Base interactions energy: -469.010 where: short stacking energy: -197.631 Base-Backbone interact. energy: 0.723 local terms energy: -233.706159 where: bonds (distance) C4'-P energy: -43.182 bonds (distance) P-C4' energy: -42.783 flat angles C4'-P-C4' energy: -54.588 flat angles P-C4'-P energy: -38.331 tors. eta vs tors. theta energy: -54.823 Dist. restrs. and SS energy: 1.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -1114.894722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.894722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.936034 (E_RNA) where: Base-Base interactions energy: -768.408 where: short stacking energy: -313.866 Base-Backbone interact. energy: 2.599 local terms energy: -350.127149 where: bonds (distance) C4'-P energy: -68.006 bonds (distance) P-C4' energy: -56.477 flat angles C4'-P-C4' energy: -78.040 flat angles P-C4'-P energy: -49.131 tors. eta vs tors. theta energy: -98.474 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -1065.420798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.420798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.189542 (E_RNA) where: Base-Base interactions energy: -730.711 where: short stacking energy: -310.131 Base-Backbone interact. energy: 2.271 local terms energy: -337.749155 where: bonds (distance) C4'-P energy: -54.035 bonds (distance) P-C4' energy: -63.783 flat angles C4'-P-C4' energy: -72.079 flat angles P-C4'-P energy: -48.863 tors. eta vs tors. theta energy: -98.989 Dist. restrs. and SS energy: 0.769 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -1049.009558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.009558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.283471 (E_RNA) where: Base-Base interactions energy: -715.531 where: short stacking energy: -317.166 Base-Backbone interact. energy: -1.081 local terms energy: -333.672014 where: bonds (distance) C4'-P energy: -57.803 bonds (distance) P-C4' energy: -65.254 flat angles C4'-P-C4' energy: -67.367 flat angles P-C4'-P energy: -47.301 tors. eta vs tors. theta energy: -95.948 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -1060.303710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.303710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.110029 (E_RNA) where: Base-Base interactions energy: -731.522 where: short stacking energy: -305.644 Base-Backbone interact. energy: 1.667 local terms energy: -332.255025 where: bonds (distance) C4'-P energy: -60.366 bonds (distance) P-C4' energy: -54.044 flat angles C4'-P-C4' energy: -68.714 flat angles P-C4'-P energy: -50.200 tors. eta vs tors. theta energy: -98.931 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -992.980005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.980005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.890015 (E_RNA) where: Base-Base interactions energy: -679.273 where: short stacking energy: -284.723 Base-Backbone interact. energy: -2.362 local terms energy: -312.255090 where: bonds (distance) C4'-P energy: -58.394 bonds (distance) P-C4' energy: -68.871 flat angles C4'-P-C4' energy: -62.331 flat angles P-C4'-P energy: -37.331 tors. eta vs tors. theta energy: -85.328 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -959.017725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.017725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.229223 (E_RNA) where: Base-Base interactions energy: -662.512 where: short stacking energy: -283.062 Base-Backbone interact. energy: -0.488 local terms energy: -297.229319 where: bonds (distance) C4'-P energy: -53.073 bonds (distance) P-C4' energy: -57.586 flat angles C4'-P-C4' energy: -62.788 flat angles P-C4'-P energy: -39.962 tors. eta vs tors. theta energy: -83.822 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -862.763186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.763186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.674727 (E_RNA) where: Base-Base interactions energy: -583.897 where: short stacking energy: -232.932 Base-Backbone interact. energy: 0.745 local terms energy: -281.522805 where: bonds (distance) C4'-P energy: -51.684 bonds (distance) P-C4' energy: -59.300 flat angles C4'-P-C4' energy: -60.835 flat angles P-C4'-P energy: -37.522 tors. eta vs tors. theta energy: -72.182 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -828.104446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.104446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.883405 (E_RNA) where: Base-Base interactions energy: -555.145 where: short stacking energy: -242.789 Base-Backbone interact. energy: 1.645 local terms energy: -275.383885 where: bonds (distance) C4'-P energy: -57.264 bonds (distance) P-C4' energy: -58.885 flat angles C4'-P-C4' energy: -56.931 flat angles P-C4'-P energy: -34.577 tors. eta vs tors. theta energy: -67.728 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -736.087090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.087090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.751065 (E_RNA) where: Base-Base interactions energy: -515.826 where: short stacking energy: -215.266 Base-Backbone interact. energy: -1.976 local terms energy: -218.948569 where: bonds (distance) C4'-P energy: -54.018 bonds (distance) P-C4' energy: -37.408 flat angles C4'-P-C4' energy: -47.873 flat angles P-C4'-P energy: -32.555 tors. eta vs tors. theta energy: -47.095 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -813.232230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.232230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.033677 (E_RNA) where: Base-Base interactions energy: -550.119 where: short stacking energy: -207.583 Base-Backbone interact. energy: -0.225 local terms energy: -264.690045 where: bonds (distance) C4'-P energy: -52.114 bonds (distance) P-C4' energy: -63.775 flat angles C4'-P-C4' energy: -51.843 flat angles P-C4'-P energy: -32.847 tors. eta vs tors. theta energy: -64.111 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -1115.921480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.921480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.700434 (E_RNA) where: Base-Base interactions energy: -756.978 where: short stacking energy: -321.999 Base-Backbone interact. energy: -2.383 local terms energy: -357.339870 where: bonds (distance) C4'-P energy: -62.795 bonds (distance) P-C4' energy: -64.762 flat angles C4'-P-C4' energy: -68.877 flat angles P-C4'-P energy: -61.943 tors. eta vs tors. theta energy: -98.963 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -1085.172596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.172596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.812787 (E_RNA) where: Base-Base interactions energy: -738.730 where: short stacking energy: -320.234 Base-Backbone interact. energy: -0.395 local terms energy: -347.687762 where: bonds (distance) C4'-P energy: -60.306 bonds (distance) P-C4' energy: -69.785 flat angles C4'-P-C4' energy: -64.953 flat angles P-C4'-P energy: -55.410 tors. eta vs tors. theta energy: -97.234 Dist. restrs. and SS energy: 1.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -1046.732794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.732794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.573078 (E_RNA) where: Base-Base interactions energy: -710.185 where: short stacking energy: -291.651 Base-Backbone interact. energy: -1.759 local terms energy: -335.629492 where: bonds (distance) C4'-P energy: -62.204 bonds (distance) P-C4' energy: -61.300 flat angles C4'-P-C4' energy: -65.324 flat angles P-C4'-P energy: -47.005 tors. eta vs tors. theta energy: -99.796 Dist. restrs. and SS energy: 0.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -1000.060564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.060564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.043744 (E_RNA) where: Base-Base interactions energy: -690.036 where: short stacking energy: -291.342 Base-Backbone interact. energy: 0.219 local terms energy: -311.227125 where: bonds (distance) C4'-P energy: -50.244 bonds (distance) P-C4' energy: -54.442 flat angles C4'-P-C4' energy: -68.831 flat angles P-C4'-P energy: -40.751 tors. eta vs tors. theta energy: -96.959 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -949.969480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.969480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.778245 (E_RNA) where: Base-Base interactions energy: -646.636 where: short stacking energy: -280.416 Base-Backbone interact. energy: -0.889 local terms energy: -303.253682 where: bonds (distance) C4'-P energy: -60.218 bonds (distance) P-C4' energy: -52.583 flat angles C4'-P-C4' energy: -67.044 flat angles P-C4'-P energy: -41.364 tors. eta vs tors. theta energy: -82.045 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -929.400917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.400917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.193916 (E_RNA) where: Base-Base interactions energy: -639.346 where: short stacking energy: -263.039 Base-Backbone interact. energy: -1.195 local terms energy: -289.652458 where: bonds (distance) C4'-P energy: -48.559 bonds (distance) P-C4' energy: -60.474 flat angles C4'-P-C4' energy: -56.778 flat angles P-C4'-P energy: -40.914 tors. eta vs tors. theta energy: -82.928 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -847.374655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.374655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.643818 (E_RNA) where: Base-Base interactions energy: -574.591 where: short stacking energy: -242.111 Base-Backbone interact. energy: -1.061 local terms energy: -272.992149 where: bonds (distance) C4'-P energy: -45.170 bonds (distance) P-C4' energy: -58.965 flat angles C4'-P-C4' energy: -64.791 flat angles P-C4'-P energy: -39.067 tors. eta vs tors. theta energy: -64.999 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -840.701233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.701233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.722645 (E_RNA) where: Base-Base interactions energy: -564.573 where: short stacking energy: -233.161 Base-Backbone interact. energy: -1.386 local terms energy: -276.763247 where: bonds (distance) C4'-P energy: -59.756 bonds (distance) P-C4' energy: -66.162 flat angles C4'-P-C4' energy: -47.465 flat angles P-C4'-P energy: -37.435 tors. eta vs tors. theta energy: -65.945 Dist. restrs. and SS energy: 2.021 (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: 4 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -746.878163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.878163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.892370 (E_RNA) where: Base-Base interactions energy: -492.573 where: short stacking energy: -193.938 Base-Backbone interact. energy: -0.270 local terms energy: -255.048681 where: bonds (distance) C4'-P energy: -52.650 bonds (distance) P-C4' energy: -52.740 flat angles C4'-P-C4' energy: -60.441 flat angles P-C4'-P energy: -38.587 tors. eta vs tors. theta energy: -50.630 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -737.351173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.351173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.860049 (E_RNA) where: Base-Base interactions energy: -491.375 where: short stacking energy: -203.387 Base-Backbone interact. energy: 0.602 local terms energy: -248.087151 where: bonds (distance) C4'-P energy: -44.778 bonds (distance) P-C4' energy: -49.398 flat angles C4'-P-C4' energy: -60.436 flat angles P-C4'-P energy: -39.013 tors. eta vs tors. theta energy: -54.462 Dist. restrs. and SS energy: 1.509 (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: 9 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -1087.557515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.557515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.837277 (E_RNA) where: Base-Base interactions energy: -727.224 where: short stacking energy: -316.535 Base-Backbone interact. energy: -0.213 local terms energy: -361.400678 where: bonds (distance) C4'-P energy: -69.787 bonds (distance) P-C4' energy: -61.866 flat angles C4'-P-C4' energy: -77.933 flat angles P-C4'-P energy: -52.498 tors. eta vs tors. theta energy: -99.316 Dist. restrs. and SS energy: 1.280 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -1085.158326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.158326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.310089 (E_RNA) where: Base-Base interactions energy: -738.886 where: short stacking energy: -297.599 Base-Backbone interact. energy: -1.636 local terms energy: -345.787973 where: bonds (distance) C4'-P energy: -70.353 bonds (distance) P-C4' energy: -62.180 flat angles C4'-P-C4' energy: -65.347 flat angles P-C4'-P energy: -45.811 tors. eta vs tors. theta energy: -102.097 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -1027.667151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.667151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.327466 (E_RNA) where: Base-Base interactions energy: -718.643 where: short stacking energy: -305.509 Base-Backbone interact. energy: 0.422 local terms energy: -310.105683 where: bonds (distance) C4'-P energy: -60.193 bonds (distance) P-C4' energy: -56.461 flat angles C4'-P-C4' energy: -66.697 flat angles P-C4'-P energy: -31.172 tors. eta vs tors. theta energy: -95.584 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -998.520996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.520996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.735496 (E_RNA) where: Base-Base interactions energy: -690.902 where: short stacking energy: -271.456 Base-Backbone interact. energy: 0.477 local terms energy: -309.310590 where: bonds (distance) C4'-P energy: -57.391 bonds (distance) P-C4' energy: -54.207 flat angles C4'-P-C4' energy: -64.116 flat angles P-C4'-P energy: -49.583 tors. eta vs tors. theta energy: -84.014 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -956.096220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.096220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.573495 (E_RNA) where: Base-Base interactions energy: -654.195 where: short stacking energy: -258.882 Base-Backbone interact. energy: -1.316 local terms energy: -301.062803 where: bonds (distance) C4'-P energy: -50.070 bonds (distance) P-C4' energy: -55.225 flat angles C4'-P-C4' energy: -58.946 flat angles P-C4'-P energy: -59.112 tors. eta vs tors. theta energy: -77.710 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -929.289026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.289026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.024466 (E_RNA) where: Base-Base interactions energy: -634.021 where: short stacking energy: -259.605 Base-Backbone interact. energy: -1.667 local terms energy: -294.336189 where: bonds (distance) C4'-P energy: -54.340 bonds (distance) P-C4' energy: -53.705 flat angles C4'-P-C4' energy: -70.453 flat angles P-C4'-P energy: -39.685 tors. eta vs tors. theta energy: -76.153 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -846.182017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.182017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.555982 (E_RNA) where: Base-Base interactions energy: -572.017 where: short stacking energy: -243.151 Base-Backbone interact. energy: -0.962 local terms energy: -274.577448 where: bonds (distance) C4'-P energy: -53.467 bonds (distance) P-C4' energy: -51.871 flat angles C4'-P-C4' energy: -57.344 flat angles P-C4'-P energy: -39.168 tors. eta vs tors. theta energy: -72.729 Dist. restrs. and SS energy: 1.374 (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: 5 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -807.806846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.806846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.953703 (E_RNA) where: Base-Base interactions energy: -548.804 where: short stacking energy: -219.531 Base-Backbone interact. energy: -0.234 local terms energy: -259.915341 where: bonds (distance) C4'-P energy: -49.525 bonds (distance) P-C4' energy: -59.475 flat angles C4'-P-C4' energy: -55.613 flat angles P-C4'-P energy: -45.481 tors. eta vs tors. theta energy: -49.820 Dist. restrs. and SS energy: 1.147 (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: 10 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -765.576520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.576520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.857771 (E_RNA) where: Base-Base interactions energy: -526.414 where: short stacking energy: -214.886 Base-Backbone interact. energy: -0.479 local terms energy: -239.965089 where: bonds (distance) C4'-P energy: -52.403 bonds (distance) P-C4' energy: -45.116 flat angles C4'-P-C4' energy: -45.621 flat angles P-C4'-P energy: -31.556 tors. eta vs tors. theta energy: -65.269 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -714.280469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.280469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.456174 (E_RNA) where: Base-Base interactions energy: -476.316 where: short stacking energy: -184.456 Base-Backbone interact. energy: 0.788 local terms energy: -240.928050 where: bonds (distance) C4'-P energy: -52.601 bonds (distance) P-C4' energy: -51.856 flat angles C4'-P-C4' energy: -55.079 flat angles P-C4'-P energy: -34.264 tors. eta vs tors. theta energy: -47.128 Dist. restrs. and SS energy: 2.176 (S_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: 217 Temperature: 0.900000 Total energy: -1119.093846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.093846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.379806 (E_RNA) where: Base-Base interactions energy: -774.125 where: short stacking energy: -326.562 Base-Backbone interact. energy: -1.525 local terms energy: -343.730393 where: bonds (distance) C4'-P energy: -60.922 bonds (distance) P-C4' energy: -57.553 flat angles C4'-P-C4' energy: -75.565 flat angles P-C4'-P energy: -46.265 tors. eta vs tors. theta energy: -103.425 Dist. restrs. and SS energy: 0.286 (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: 3 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -1071.188915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.188915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.360568 (E_RNA) where: Base-Base interactions energy: -737.399 where: short stacking energy: -311.843 Base-Backbone interact. energy: -2.630 local terms energy: -332.331332 where: bonds (distance) C4'-P energy: -60.673 bonds (distance) P-C4' energy: -58.718 flat angles C4'-P-C4' energy: -69.959 flat angles P-C4'-P energy: -48.985 tors. eta vs tors. theta energy: -93.997 Dist. restrs. and SS energy: 1.172 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -1044.285943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.285943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.069782 (E_RNA) where: Base-Base interactions energy: -713.196 where: short stacking energy: -310.829 Base-Backbone interact. energy: -0.647 local terms energy: -331.227200 where: bonds (distance) C4'-P energy: -61.702 bonds (distance) P-C4' energy: -59.450 flat angles C4'-P-C4' energy: -69.424 flat angles P-C4'-P energy: -42.058 tors. eta vs tors. theta energy: -98.594 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -1014.134935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.134935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.556100 (E_RNA) where: Base-Base interactions energy: -704.701 where: short stacking energy: -289.317 Base-Backbone interact. energy: -0.317 local terms energy: -309.538672 where: bonds (distance) C4'-P energy: -57.109 bonds (distance) P-C4' energy: -51.420 flat angles C4'-P-C4' energy: -65.139 flat angles P-C4'-P energy: -44.478 tors. eta vs tors. theta energy: -91.393 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -922.749565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.749565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.013147 (E_RNA) where: Base-Base interactions energy: -621.487 where: short stacking energy: -265.581 Base-Backbone interact. energy: -0.775 local terms energy: -301.751461 where: bonds (distance) C4'-P energy: -55.686 bonds (distance) P-C4' energy: -61.370 flat angles C4'-P-C4' energy: -67.876 flat angles P-C4'-P energy: -38.264 tors. eta vs tors. theta energy: -78.556 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -865.845242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.845242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.843285 (E_RNA) where: Base-Base interactions energy: -587.238 where: short stacking energy: -253.315 Base-Backbone interact. energy: -1.793 local terms energy: -277.812357 where: bonds (distance) C4'-P energy: -54.510 bonds (distance) P-C4' energy: -57.455 flat angles C4'-P-C4' energy: -63.592 flat angles P-C4'-P energy: -36.557 tors. eta vs tors. theta energy: -65.698 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -865.001167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.001167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.163739 (E_RNA) where: Base-Base interactions energy: -590.559 where: short stacking energy: -233.411 Base-Backbone interact. energy: -0.508 local terms energy: -275.096770 where: bonds (distance) C4'-P energy: -52.727 bonds (distance) P-C4' energy: -49.880 flat angles C4'-P-C4' energy: -61.495 flat angles P-C4'-P energy: -40.761 tors. eta vs tors. theta energy: -70.233 Dist. restrs. and SS energy: 1.163 (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: 5 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -849.371940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.371940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.856621 (E_RNA) where: Base-Base interactions energy: -593.755 where: short stacking energy: -254.832 Base-Backbone interact. energy: -0.909 local terms energy: -255.192166 where: bonds (distance) C4'-P energy: -53.458 bonds (distance) P-C4' energy: -49.112 flat angles C4'-P-C4' energy: -56.363 flat angles P-C4'-P energy: -33.486 tors. eta vs tors. theta energy: -62.773 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -797.320582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.320582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.090286 (E_RNA) where: Base-Base interactions energy: -558.419 where: short stacking energy: -215.728 Base-Backbone interact. energy: 2.021 local terms energy: -242.691651 where: bonds (distance) C4'-P energy: -47.437 bonds (distance) P-C4' energy: -53.343 flat angles C4'-P-C4' energy: -49.104 flat angles P-C4'-P energy: -32.344 tors. eta vs tors. theta energy: -60.463 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -718.597011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.597011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.992804 (E_RNA) where: Base-Base interactions energy: -511.936 where: short stacking energy: -206.890 Base-Backbone interact. energy: 1.186 local terms energy: -209.242797 where: bonds (distance) C4'-P energy: -46.913 bonds (distance) P-C4' energy: -47.956 flat angles C4'-P-C4' energy: -45.804 flat angles P-C4'-P energy: -22.865 tors. eta vs tors. theta energy: -45.705 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -1111.302694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.302694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.923697 (E_RNA) where: Base-Base interactions energy: -766.526 where: short stacking energy: -310.103 Base-Backbone interact. energy: -0.159 local terms energy: -345.239228 where: bonds (distance) C4'-P energy: -63.544 bonds (distance) P-C4' energy: -68.117 flat angles C4'-P-C4' energy: -68.520 flat angles P-C4'-P energy: -47.046 tors. eta vs tors. theta energy: -98.011 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -1065.289297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.289297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.284070 (E_RNA) where: Base-Base interactions energy: -731.617 where: short stacking energy: -288.690 Base-Backbone interact. energy: -1.404 local terms energy: -333.262424 where: bonds (distance) C4'-P energy: -61.983 bonds (distance) P-C4' energy: -62.343 flat angles C4'-P-C4' energy: -72.932 flat angles P-C4'-P energy: -49.086 tors. eta vs tors. theta energy: -86.919 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -1038.498707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.498707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.972429 (E_RNA) where: Base-Base interactions energy: -713.007 where: short stacking energy: -294.382 Base-Backbone interact. energy: -1.963 local terms energy: -325.001891 where: bonds (distance) C4'-P energy: -66.777 bonds (distance) P-C4' energy: -56.675 flat angles C4'-P-C4' energy: -72.678 flat angles P-C4'-P energy: -40.969 tors. eta vs tors. theta energy: -87.903 Dist. restrs. and SS energy: 1.474 (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: 7 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -990.285815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.285815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.334554 (E_RNA) where: Base-Base interactions energy: -685.887 where: short stacking energy: -255.379 Base-Backbone interact. energy: -0.775 local terms energy: -305.672473 where: bonds (distance) C4'-P energy: -59.159 bonds (distance) P-C4' energy: -68.878 flat angles C4'-P-C4' energy: -62.362 flat angles P-C4'-P energy: -43.006 tors. eta vs tors. theta energy: -72.268 Dist. restrs. and SS energy: 2.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -899.708935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.708935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.176016 (E_RNA) where: Base-Base interactions energy: -608.529 where: short stacking energy: -245.568 Base-Backbone interact. energy: -1.284 local terms energy: -291.363039 where: bonds (distance) C4'-P energy: -57.847 bonds (distance) P-C4' energy: -60.427 flat angles C4'-P-C4' energy: -70.025 flat angles P-C4'-P energy: -35.568 tors. eta vs tors. theta energy: -67.495 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -894.144064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.144064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.427205 (E_RNA) where: Base-Base interactions energy: -604.524 where: short stacking energy: -245.940 Base-Backbone interact. energy: -0.121 local terms energy: -290.782084 where: bonds (distance) C4'-P energy: -55.054 bonds (distance) P-C4' energy: -49.000 flat angles C4'-P-C4' energy: -62.966 flat angles P-C4'-P energy: -49.746 tors. eta vs tors. theta energy: -74.016 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -876.580846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.580846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.924056 (E_RNA) where: Base-Base interactions energy: -584.409 where: short stacking energy: -251.320 Base-Backbone interact. energy: 3.663 local terms energy: -296.178093 where: bonds (distance) C4'-P energy: -66.877 bonds (distance) P-C4' energy: -62.550 flat angles C4'-P-C4' energy: -63.756 flat angles P-C4'-P energy: -37.359 tors. eta vs tors. theta energy: -65.637 Dist. restrs. and SS energy: 0.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -835.193733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.193733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.932266 (E_RNA) where: Base-Base interactions energy: -570.641 where: short stacking energy: -228.105 Base-Backbone interact. energy: -1.281 local terms energy: -264.010267 where: bonds (distance) C4'-P energy: -61.363 bonds (distance) P-C4' energy: -44.041 flat angles C4'-P-C4' energy: -57.209 flat angles P-C4'-P energy: -43.969 tors. eta vs tors. theta energy: -57.427 Dist. restrs. and SS energy: 0.739 (S_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: 218 Temperature: 1.300000 Total energy: -824.574725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.574725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.811189 (E_RNA) where: Base-Base interactions energy: -569.520 where: short stacking energy: -232.038 Base-Backbone interact. energy: -0.704 local terms energy: -255.587190 where: bonds (distance) C4'-P energy: -51.746 bonds (distance) P-C4' energy: -52.386 flat angles C4'-P-C4' energy: -59.353 flat angles P-C4'-P energy: -28.369 tors. eta vs tors. theta energy: -63.734 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -726.667429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.667429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.866180 (E_RNA) where: Base-Base interactions energy: -476.973 where: short stacking energy: -175.747 Base-Backbone interact. energy: -0.306 local terms energy: -250.587502 where: bonds (distance) C4'-P energy: -45.338 bonds (distance) P-C4' energy: -49.831 flat angles C4'-P-C4' energy: -64.103 flat angles P-C4'-P energy: -43.482 tors. eta vs tors. theta energy: -47.834 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -1125.339421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.339421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.705475 (E_RNA) where: Base-Base interactions energy: -764.570 where: short stacking energy: -317.214 Base-Backbone interact. energy: -3.182 local terms energy: -358.953924 where: bonds (distance) C4'-P energy: -68.189 bonds (distance) P-C4' energy: -62.840 flat angles C4'-P-C4' energy: -73.896 flat angles P-C4'-P energy: -56.277 tors. eta vs tors. theta energy: -97.750 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -1068.961524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.961524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.113219 (E_RNA) where: Base-Base interactions energy: -731.430 where: short stacking energy: -298.404 Base-Backbone interact. energy: -2.473 local terms energy: -336.210307 where: bonds (distance) C4'-P energy: -62.829 bonds (distance) P-C4' energy: -66.067 flat angles C4'-P-C4' energy: -71.193 flat angles P-C4'-P energy: -43.501 tors. eta vs tors. theta energy: -92.620 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -999.591593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.591593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.142736 (E_RNA) where: Base-Base interactions energy: -692.399 where: short stacking energy: -302.251 Base-Backbone interact. energy: -0.424 local terms energy: -307.319890 where: bonds (distance) C4'-P energy: -62.099 bonds (distance) P-C4' energy: -45.835 flat angles C4'-P-C4' energy: -69.477 flat angles P-C4'-P energy: -42.238 tors. eta vs tors. theta energy: -87.671 Dist. restrs. and SS energy: 0.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -1023.180467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.180467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.285318 (E_RNA) where: Base-Base interactions energy: -702.060 where: short stacking energy: -290.145 Base-Backbone interact. energy: -2.450 local terms energy: -319.775052 where: bonds (distance) C4'-P energy: -51.389 bonds (distance) P-C4' energy: -57.925 flat angles C4'-P-C4' energy: -72.444 flat angles P-C4'-P energy: -42.776 tors. eta vs tors. theta energy: -95.241 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -947.887945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.887945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.188334 (E_RNA) where: Base-Base interactions energy: -656.778 where: short stacking energy: -268.796 Base-Backbone interact. energy: -0.792 local terms energy: -291.618557 where: bonds (distance) C4'-P energy: -53.447 bonds (distance) P-C4' energy: -57.633 flat angles C4'-P-C4' energy: -54.231 flat angles P-C4'-P energy: -35.532 tors. eta vs tors. theta energy: -90.776 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -924.831066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.831066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.894746 (E_RNA) where: Base-Base interactions energy: -648.536 where: short stacking energy: -269.012 Base-Backbone interact. energy: -1.665 local terms energy: -276.693739 where: bonds (distance) C4'-P energy: -39.555 bonds (distance) P-C4' energy: -55.548 flat angles C4'-P-C4' energy: -64.099 flat angles P-C4'-P energy: -36.762 tors. eta vs tors. theta energy: -80.730 Dist. restrs. and SS energy: 2.064 (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: 2 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -876.281614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.281614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.113234 (E_RNA) where: Base-Base interactions energy: -592.834 where: short stacking energy: -257.084 Base-Backbone interact. energy: -1.918 local terms energy: -282.361155 where: bonds (distance) C4'-P energy: -54.633 bonds (distance) P-C4' energy: -53.069 flat angles C4'-P-C4' energy: -68.472 flat angles P-C4'-P energy: -31.148 tors. eta vs tors. theta energy: -75.040 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -873.891064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.891064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.903088 (E_RNA) where: Base-Base interactions energy: -609.772 where: short stacking energy: -244.567 Base-Backbone interact. energy: -2.425 local terms energy: -262.705574 where: bonds (distance) C4'-P energy: -48.379 bonds (distance) P-C4' energy: -47.003 flat angles C4'-P-C4' energy: -56.189 flat angles P-C4'-P energy: -37.737 tors. eta vs tors. theta energy: -73.398 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -810.524581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.524581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.068507 (E_RNA) where: Base-Base interactions energy: -551.150 where: short stacking energy: -215.055 Base-Backbone interact. energy: -0.147 local terms energy: -259.770813 where: bonds (distance) C4'-P energy: -50.768 bonds (distance) P-C4' energy: -46.354 flat angles C4'-P-C4' energy: -61.140 flat angles P-C4'-P energy: -35.562 tors. eta vs tors. theta energy: -65.947 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -729.280745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.280745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.665926 (E_RNA) where: Base-Base interactions energy: -503.007 where: short stacking energy: -187.627 Base-Backbone interact. energy: -0.907 local terms energy: -225.751608 where: bonds (distance) C4'-P energy: -45.039 bonds (distance) P-C4' energy: -47.660 flat angles C4'-P-C4' energy: -48.744 flat angles P-C4'-P energy: -35.619 tors. eta vs tors. theta energy: -48.690 Dist. restrs. and SS energy: 0.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -1104.640481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.640481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.992691 (E_RNA) where: Base-Base interactions energy: -769.685 where: short stacking energy: -309.854 Base-Backbone interact. energy: -2.230 local terms energy: -335.078564 where: bonds (distance) C4'-P energy: -68.490 bonds (distance) P-C4' energy: -52.540 flat angles C4'-P-C4' energy: -73.567 flat angles P-C4'-P energy: -48.755 tors. eta vs tors. theta energy: -91.727 Dist. restrs. and SS energy: 2.352 (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: 3 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -1090.738630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.738630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.643346 (E_RNA) where: Base-Base interactions energy: -745.285 where: short stacking energy: -318.453 Base-Backbone interact. energy: -2.357 local terms energy: -344.001500 where: bonds (distance) C4'-P energy: -61.934 bonds (distance) P-C4' energy: -63.708 flat angles C4'-P-C4' energy: -69.443 flat angles P-C4'-P energy: -49.321 tors. eta vs tors. theta energy: -99.596 Dist. restrs. and SS energy: 0.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -1041.086453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.086453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.479031 (E_RNA) where: Base-Base interactions energy: -701.868 where: short stacking energy: -303.356 Base-Backbone interact. energy: 0.068 local terms energy: -340.679504 where: bonds (distance) C4'-P energy: -65.582 bonds (distance) P-C4' energy: -55.466 flat angles C4'-P-C4' energy: -68.098 flat angles P-C4'-P energy: -53.606 tors. eta vs tors. theta energy: -97.927 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -979.600429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.600429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.370722 (E_RNA) where: Base-Base interactions energy: -665.991 where: short stacking energy: -285.872 Base-Backbone interact. energy: 0.293 local terms energy: -315.672895 where: bonds (distance) C4'-P energy: -67.865 bonds (distance) P-C4' energy: -56.412 flat angles C4'-P-C4' energy: -59.174 flat angles P-C4'-P energy: -45.495 tors. eta vs tors. theta energy: -86.727 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -980.281621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.281621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.006097 (E_RNA) where: Base-Base interactions energy: -682.178 where: short stacking energy: -275.278 Base-Backbone interact. energy: -1.104 local terms energy: -298.724902 where: bonds (distance) C4'-P energy: -61.900 bonds (distance) P-C4' energy: -56.657 flat angles C4'-P-C4' energy: -64.617 flat angles P-C4'-P energy: -27.449 tors. eta vs tors. theta energy: -88.101 Dist. restrs. and SS energy: 1.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -924.110467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.110467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.718271 (E_RNA) where: Base-Base interactions energy: -643.512 where: short stacking energy: -273.429 Base-Backbone interact. energy: -0.850 local terms energy: -280.356645 where: bonds (distance) C4'-P energy: -52.817 bonds (distance) P-C4' energy: -54.691 flat angles C4'-P-C4' energy: -53.494 flat angles P-C4'-P energy: -38.002 tors. eta vs tors. theta energy: -81.353 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -885.717890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.717890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.166142 (E_RNA) where: Base-Base interactions energy: -594.573 where: short stacking energy: -251.790 Base-Backbone interact. energy: -0.001 local terms energy: -291.591436 where: bonds (distance) C4'-P energy: -59.519 bonds (distance) P-C4' energy: -53.511 flat angles C4'-P-C4' energy: -62.839 flat angles P-C4'-P energy: -40.108 tors. eta vs tors. theta energy: -75.613 Dist. restrs. and SS energy: 0.448 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -844.665125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.665125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.921919 (E_RNA) where: Base-Base interactions energy: -576.004 where: short stacking energy: -240.059 Base-Backbone interact. energy: 0.071 local terms energy: -268.988997 where: bonds (distance) C4'-P energy: -36.945 bonds (distance) P-C4' energy: -57.157 flat angles C4'-P-C4' energy: -67.834 flat angles P-C4'-P energy: -39.428 tors. eta vs tors. theta energy: -67.625 Dist. restrs. and SS energy: 0.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -794.957200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.957200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.317447 (E_RNA) where: Base-Base interactions energy: -569.110 where: short stacking energy: -226.685 Base-Backbone interact. energy: 3.318 local terms energy: -230.525065 where: bonds (distance) C4'-P energy: -45.411 bonds (distance) P-C4' energy: -45.579 flat angles C4'-P-C4' energy: -55.337 flat angles P-C4'-P energy: -25.907 tors. eta vs tors. theta energy: -58.292 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -760.297271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.297271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.295842 (E_RNA) where: Base-Base interactions energy: -530.730 where: short stacking energy: -206.049 Base-Backbone interact. energy: -0.943 local terms energy: -230.622284 where: bonds (distance) C4'-P energy: -52.071 bonds (distance) P-C4' energy: -47.231 flat angles C4'-P-C4' energy: -43.280 flat angles P-C4'-P energy: -36.342 tors. eta vs tors. theta energy: -51.698 Dist. restrs. and SS energy: 1.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -1095.740449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.740449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.857581 (E_RNA) where: Base-Base interactions energy: -750.820 where: short stacking energy: -310.037 Base-Backbone interact. energy: 0.181 local terms energy: -346.218806 where: bonds (distance) C4'-P energy: -61.919 bonds (distance) P-C4' energy: -71.183 flat angles C4'-P-C4' energy: -70.866 flat angles P-C4'-P energy: -46.115 tors. eta vs tors. theta energy: -96.136 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -1068.965689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.965689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.185941 (E_RNA) where: Base-Base interactions energy: -730.391 where: short stacking energy: -306.240 Base-Backbone interact. energy: -3.232 local terms energy: -336.562994 where: bonds (distance) C4'-P energy: -58.793 bonds (distance) P-C4' energy: -65.275 flat angles C4'-P-C4' energy: -72.351 flat angles P-C4'-P energy: -46.823 tors. eta vs tors. theta energy: -93.321 Dist. restrs. and SS energy: 1.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -1031.165517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.165517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.982328 (E_RNA) where: Base-Base interactions energy: -695.160 where: short stacking energy: -288.682 Base-Backbone interact. energy: -0.490 local terms energy: -336.332159 where: bonds (distance) C4'-P energy: -62.610 bonds (distance) P-C4' energy: -62.372 flat angles C4'-P-C4' energy: -66.060 flat angles P-C4'-P energy: -51.928 tors. eta vs tors. theta energy: -93.363 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -1028.484675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.484675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.092156 (E_RNA) where: Base-Base interactions energy: -698.346 where: short stacking energy: -281.467 Base-Backbone interact. energy: -1.329 local terms energy: -330.417143 where: bonds (distance) C4'-P energy: -64.151 bonds (distance) P-C4' energy: -54.741 flat angles C4'-P-C4' energy: -69.133 flat angles P-C4'-P energy: -53.536 tors. eta vs tors. theta energy: -88.856 Dist. restrs. and SS energy: 1.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -991.187649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.187649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.400645 (E_RNA) where: Base-Base interactions energy: -673.678 where: short stacking energy: -281.262 Base-Backbone interact. energy: 1.405 local terms energy: -320.127059 where: bonds (distance) C4'-P energy: -59.289 bonds (distance) P-C4' energy: -68.921 flat angles C4'-P-C4' energy: -66.327 flat angles P-C4'-P energy: -41.585 tors. eta vs tors. theta energy: -84.005 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -939.939002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.939002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.814707 (E_RNA) where: Base-Base interactions energy: -647.014 where: short stacking energy: -267.436 Base-Backbone interact. energy: 2.887 local terms energy: -296.688512 where: bonds (distance) C4'-P energy: -54.422 bonds (distance) P-C4' energy: -62.175 flat angles C4'-P-C4' energy: -56.873 flat angles P-C4'-P energy: -40.774 tors. eta vs tors. theta energy: -82.445 Dist. restrs. and SS energy: 0.876 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -841.787054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.787054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.823968 (E_RNA) where: Base-Base interactions energy: -560.274 where: short stacking energy: -217.697 Base-Backbone interact. energy: -0.602 local terms energy: -281.947886 where: bonds (distance) C4'-P energy: -60.158 bonds (distance) P-C4' energy: -53.360 flat angles C4'-P-C4' energy: -59.692 flat angles P-C4'-P energy: -45.718 tors. eta vs tors. theta energy: -63.020 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -881.948542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.948542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.554466 (E_RNA) where: Base-Base interactions energy: -622.136 where: short stacking energy: -235.595 Base-Backbone interact. energy: -0.968 local terms energy: -259.450901 where: bonds (distance) C4'-P energy: -53.847 bonds (distance) P-C4' energy: -49.787 flat angles C4'-P-C4' energy: -58.312 flat angles P-C4'-P energy: -37.972 tors. eta vs tors. theta energy: -59.532 Dist. restrs. and SS energy: 0.606 (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: 4 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -774.582372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.582372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.075661 (E_RNA) where: Base-Base interactions energy: -511.748 where: short stacking energy: -211.505 Base-Backbone interact. energy: -0.018 local terms energy: -264.310402 where: bonds (distance) C4'-P energy: -58.535 bonds (distance) P-C4' energy: -50.838 flat angles C4'-P-C4' energy: -58.179 flat angles P-C4'-P energy: -36.371 tors. eta vs tors. theta energy: -60.387 Dist. restrs. and SS energy: 1.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -770.563051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.563051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.310554 (E_RNA) where: Base-Base interactions energy: -538.952 where: short stacking energy: -214.648 Base-Backbone interact. energy: -0.929 local terms energy: -231.429958 where: bonds (distance) C4'-P energy: -45.095 bonds (distance) P-C4' energy: -48.968 flat angles C4'-P-C4' energy: -50.109 flat angles P-C4'-P energy: -34.982 tors. eta vs tors. theta energy: -52.275 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -1082.182534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.182534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.714880 (E_RNA) where: Base-Base interactions energy: -721.199 where: short stacking energy: -299.957 Base-Backbone interact. energy: -3.408 local terms energy: -359.107978 where: bonds (distance) C4'-P energy: -72.144 bonds (distance) P-C4' energy: -63.125 flat angles C4'-P-C4' energy: -73.767 flat angles P-C4'-P energy: -52.066 tors. eta vs tors. theta energy: -98.006 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -1090.431958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.431958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.781533 (E_RNA) where: Base-Base interactions energy: -735.143 where: short stacking energy: -313.135 Base-Backbone interact. energy: -0.614 local terms energy: -356.025130 where: bonds (distance) C4'-P energy: -70.895 bonds (distance) P-C4' energy: -74.080 flat angles C4'-P-C4' energy: -67.039 flat angles P-C4'-P energy: -49.944 tors. eta vs tors. theta energy: -94.067 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -1054.115298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.115298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.550137 (E_RNA) where: Base-Base interactions energy: -719.299 where: short stacking energy: -304.795 Base-Backbone interact. energy: 0.174 local terms energy: -336.425046 where: bonds (distance) C4'-P energy: -67.378 bonds (distance) P-C4' energy: -54.865 flat angles C4'-P-C4' energy: -77.415 flat angles P-C4'-P energy: -42.561 tors. eta vs tors. theta energy: -94.206 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -1009.086276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.086276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.388703 (E_RNA) where: Base-Base interactions energy: -691.063 where: short stacking energy: -295.678 Base-Backbone interact. energy: -1.520 local terms energy: -318.805936 where: bonds (distance) C4'-P energy: -57.830 bonds (distance) P-C4' energy: -63.096 flat angles C4'-P-C4' energy: -66.715 flat angles P-C4'-P energy: -40.258 tors. eta vs tors. theta energy: -90.907 Dist. restrs. and SS energy: 2.302 (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: 6 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -964.900598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.900598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.808948 (E_RNA) where: Base-Base interactions energy: -656.014 where: short stacking energy: -271.738 Base-Backbone interact. energy: -1.072 local terms energy: -308.722913 where: bonds (distance) C4'-P energy: -58.646 bonds (distance) P-C4' energy: -55.535 flat angles C4'-P-C4' energy: -70.947 flat angles P-C4'-P energy: -40.917 tors. eta vs tors. theta energy: -82.677 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -915.268286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.268286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.600809 (E_RNA) where: Base-Base interactions energy: -629.512 where: short stacking energy: -257.724 Base-Backbone interact. energy: -1.339 local terms energy: -285.749651 where: bonds (distance) C4'-P energy: -63.546 bonds (distance) P-C4' energy: -52.997 flat angles C4'-P-C4' energy: -52.643 flat angles P-C4'-P energy: -38.970 tors. eta vs tors. theta energy: -77.593 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -839.863773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.863773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.037496 (E_RNA) where: Base-Base interactions energy: -557.895 where: short stacking energy: -240.963 Base-Backbone interact. energy: -1.378 local terms energy: -281.765071 where: bonds (distance) C4'-P energy: -61.820 bonds (distance) P-C4' energy: -56.498 flat angles C4'-P-C4' energy: -58.352 flat angles P-C4'-P energy: -43.226 tors. eta vs tors. theta energy: -61.869 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -832.592083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.592083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.345784 (E_RNA) where: Base-Base interactions energy: -560.614 where: short stacking energy: -238.668 Base-Backbone interact. energy: -1.067 local terms energy: -271.664807 where: bonds (distance) C4'-P energy: -44.699 bonds (distance) P-C4' energy: -58.168 flat angles C4'-P-C4' energy: -64.720 flat angles P-C4'-P energy: -32.428 tors. eta vs tors. theta energy: -71.649 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -769.086138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.086138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.745799 (E_RNA) where: Base-Base interactions energy: -516.972 where: short stacking energy: -202.676 Base-Backbone interact. energy: -0.936 local terms energy: -251.838380 where: bonds (distance) C4'-P energy: -58.070 bonds (distance) P-C4' energy: -47.974 flat angles C4'-P-C4' energy: -49.484 flat angles P-C4'-P energy: -42.575 tors. eta vs tors. theta energy: -53.735 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -804.139519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.139519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.349491 (E_RNA) where: Base-Base interactions energy: -543.304 where: short stacking energy: -206.653 Base-Backbone interact. energy: -0.767 local terms energy: -261.279057 where: bonds (distance) C4'-P energy: -50.508 bonds (distance) P-C4' energy: -60.709 flat angles C4'-P-C4' energy: -54.114 flat angles P-C4'-P energy: -40.632 tors. eta vs tors. theta energy: -55.315 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -1084.152742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.152742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.067019 (E_RNA) where: Base-Base interactions energy: -754.096 where: short stacking energy: -298.540 Base-Backbone interact. energy: -0.583 local terms energy: -331.388328 where: bonds (distance) C4'-P energy: -60.221 bonds (distance) P-C4' energy: -65.498 flat angles C4'-P-C4' energy: -70.466 flat angles P-C4'-P energy: -45.192 tors. eta vs tors. theta energy: -90.012 Dist. restrs. and SS energy: 1.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -1088.533608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.533608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.271046 (E_RNA) where: Base-Base interactions energy: -760.588 where: short stacking energy: -317.485 Base-Backbone interact. energy: -0.928 local terms energy: -327.755310 where: bonds (distance) C4'-P energy: -61.116 bonds (distance) P-C4' energy: -60.845 flat angles C4'-P-C4' energy: -68.553 flat angles P-C4'-P energy: -43.314 tors. eta vs tors. theta energy: -93.927 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -1032.296520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.296520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.493339 (E_RNA) where: Base-Base interactions energy: -701.518 where: short stacking energy: -307.650 Base-Backbone interact. energy: -0.068 local terms energy: -331.907036 where: bonds (distance) C4'-P energy: -65.395 bonds (distance) P-C4' energy: -52.540 flat angles C4'-P-C4' energy: -73.742 flat angles P-C4'-P energy: -45.554 tors. eta vs tors. theta energy: -94.676 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -1004.472115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.472115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.511719 (E_RNA) where: Base-Base interactions energy: -680.856 where: short stacking energy: -290.147 Base-Backbone interact. energy: -1.874 local terms energy: -322.781529 where: bonds (distance) C4'-P energy: -61.309 bonds (distance) P-C4' energy: -54.645 flat angles C4'-P-C4' energy: -67.471 flat angles P-C4'-P energy: -50.785 tors. eta vs tors. theta energy: -88.572 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -969.226784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.226784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.312273 (E_RNA) where: Base-Base interactions energy: -671.552 where: short stacking energy: -277.905 Base-Backbone interact. energy: -1.452 local terms energy: -297.309123 where: bonds (distance) C4'-P energy: -46.907 bonds (distance) P-C4' energy: -67.157 flat angles C4'-P-C4' energy: -60.333 flat angles P-C4'-P energy: -39.158 tors. eta vs tors. theta energy: -83.754 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -942.553269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.553269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.644407 (E_RNA) where: Base-Base interactions energy: -656.710 where: short stacking energy: -281.309 Base-Backbone interact. energy: -1.283 local terms energy: -285.651940 where: bonds (distance) C4'-P energy: -47.287 bonds (distance) P-C4' energy: -60.614 flat angles C4'-P-C4' energy: -60.257 flat angles P-C4'-P energy: -43.360 tors. eta vs tors. theta energy: -74.133 Dist. restrs. and SS energy: 1.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -862.486135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.486135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.406139 (E_RNA) where: Base-Base interactions energy: -587.896 where: short stacking energy: -251.284 Base-Backbone interact. energy: 4.785 local terms energy: -281.294740 where: bonds (distance) C4'-P energy: -56.206 bonds (distance) P-C4' energy: -60.888 flat angles C4'-P-C4' energy: -53.405 flat angles P-C4'-P energy: -42.706 tors. eta vs tors. theta energy: -68.090 Dist. restrs. and SS energy: 1.920 (S_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: 223 Temperature: 1.250000 Total energy: -834.973142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.973142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.147144 (E_RNA) where: Base-Base interactions energy: -548.548 where: short stacking energy: -221.946 Base-Backbone interact. energy: -0.265 local terms energy: -287.334787 where: bonds (distance) C4'-P energy: -59.974 bonds (distance) P-C4' energy: -57.475 flat angles C4'-P-C4' energy: -59.940 flat angles P-C4'-P energy: -44.421 tors. eta vs tors. theta energy: -65.524 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -808.700927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.700927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.488252 (E_RNA) where: Base-Base interactions energy: -534.247 where: short stacking energy: -215.278 Base-Backbone interact. energy: -0.744 local terms energy: -274.497043 where: bonds (distance) C4'-P energy: -51.495 bonds (distance) P-C4' energy: -58.715 flat angles C4'-P-C4' energy: -56.842 flat angles P-C4'-P energy: -43.445 tors. eta vs tors. theta energy: -64.001 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -767.914838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.914838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.097002 (E_RNA) where: Base-Base interactions energy: -510.794 where: short stacking energy: -215.984 Base-Backbone interact. energy: -1.027 local terms energy: -257.276321 where: bonds (distance) C4'-P energy: -50.442 bonds (distance) P-C4' energy: -50.560 flat angles C4'-P-C4' energy: -58.827 flat angles P-C4'-P energy: -33.748 tors. eta vs tors. theta energy: -63.699 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -1113.692030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.692030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.333619 (E_RNA) where: Base-Base interactions energy: -767.120 where: short stacking energy: -321.545 Base-Backbone interact. energy: -0.467 local terms energy: -346.746227 where: bonds (distance) C4'-P energy: -60.365 bonds (distance) P-C4' energy: -63.788 flat angles C4'-P-C4' energy: -68.837 flat angles P-C4'-P energy: -54.437 tors. eta vs tors. theta energy: -99.319 Dist. restrs. and SS energy: 0.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -1067.432362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.432362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.295464 (E_RNA) where: Base-Base interactions energy: -738.608 where: short stacking energy: -296.369 Base-Backbone interact. energy: -0.140 local terms energy: -329.547798 where: bonds (distance) C4'-P energy: -58.118 bonds (distance) P-C4' energy: -66.046 flat angles C4'-P-C4' energy: -75.823 flat angles P-C4'-P energy: -44.128 tors. eta vs tors. theta energy: -85.433 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -1041.603918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.603918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.713793 (E_RNA) where: Base-Base interactions energy: -715.452 where: short stacking energy: -310.847 Base-Backbone interact. energy: -1.482 local terms energy: -327.779282 where: bonds (distance) C4'-P energy: -58.165 bonds (distance) P-C4' energy: -60.342 flat angles C4'-P-C4' energy: -66.665 flat angles P-C4'-P energy: -50.848 tors. eta vs tors. theta energy: -91.759 Dist. restrs. and SS energy: 3.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -1036.993244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.993244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.668010 (E_RNA) where: Base-Base interactions energy: -723.043 where: short stacking energy: -307.737 Base-Backbone interact. energy: -2.334 local terms energy: -313.290753 where: bonds (distance) C4'-P energy: -47.124 bonds (distance) P-C4' energy: -57.583 flat angles C4'-P-C4' energy: -67.933 flat angles P-C4'-P energy: -53.021 tors. eta vs tors. theta energy: -87.629 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -987.117427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.117427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.648695 (E_RNA) where: Base-Base interactions energy: -666.556 where: short stacking energy: -274.490 Base-Backbone interact. energy: -0.539 local terms energy: -321.554242 where: bonds (distance) C4'-P energy: -58.215 bonds (distance) P-C4' energy: -65.273 flat angles C4'-P-C4' energy: -71.531 flat angles P-C4'-P energy: -40.963 tors. eta vs tors. theta energy: -85.572 Dist. restrs. and SS energy: 1.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -943.836069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.836069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.959934 (E_RNA) where: Base-Base interactions energy: -651.314 where: short stacking energy: -265.204 Base-Backbone interact. energy: -1.066 local terms energy: -292.580485 where: bonds (distance) C4'-P energy: -49.741 bonds (distance) P-C4' energy: -58.628 flat angles C4'-P-C4' energy: -61.794 flat angles P-C4'-P energy: -48.888 tors. eta vs tors. theta energy: -73.529 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -835.447190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.447190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.506042 (E_RNA) where: Base-Base interactions energy: -563.548 where: short stacking energy: -224.081 Base-Backbone interact. energy: -1.648 local terms energy: -271.310109 where: bonds (distance) C4'-P energy: -49.882 bonds (distance) P-C4' energy: -53.347 flat angles C4'-P-C4' energy: -61.152 flat angles P-C4'-P energy: -41.728 tors. eta vs tors. theta energy: -65.201 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -823.997424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.997424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.940475 (E_RNA) where: Base-Base interactions energy: -560.162 where: short stacking energy: -227.973 Base-Backbone interact. energy: 6.193 local terms energy: -270.971267 where: bonds (distance) C4'-P energy: -58.149 bonds (distance) P-C4' energy: -50.211 flat angles C4'-P-C4' energy: -58.654 flat angles P-C4'-P energy: -44.106 tors. eta vs tors. theta energy: -59.851 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -781.452325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.452325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.819079 (E_RNA) where: Base-Base interactions energy: -493.528 where: short stacking energy: -203.174 Base-Backbone interact. energy: -0.163 local terms energy: -289.128058 where: bonds (distance) C4'-P energy: -58.687 bonds (distance) P-C4' energy: -62.969 flat angles C4'-P-C4' energy: -65.097 flat angles P-C4'-P energy: -41.115 tors. eta vs tors. theta energy: -61.260 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -744.675763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.675763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.861344 (E_RNA) where: Base-Base interactions energy: -491.826 where: short stacking energy: -204.234 Base-Backbone interact. energy: -0.538 local terms energy: -254.496737 where: bonds (distance) C4'-P energy: -63.094 bonds (distance) P-C4' energy: -59.873 flat angles C4'-P-C4' energy: -47.290 flat angles P-C4'-P energy: -35.741 tors. eta vs tors. theta energy: -48.498 Dist. restrs. and SS energy: 2.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -1112.912040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.912040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.341162 (E_RNA) where: Base-Base interactions energy: -769.694 where: short stacking energy: -346.370 Base-Backbone interact. energy: -0.329 local terms energy: -343.318439 where: bonds (distance) C4'-P energy: -52.816 bonds (distance) P-C4' energy: -61.672 flat angles C4'-P-C4' energy: -74.502 flat angles P-C4'-P energy: -53.086 tors. eta vs tors. theta energy: -101.243 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -1039.125188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.125188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.503857 (E_RNA) where: Base-Base interactions energy: -692.338 where: short stacking energy: -287.275 Base-Backbone interact. energy: -1.146 local terms energy: -347.019675 where: bonds (distance) C4'-P energy: -54.755 bonds (distance) P-C4' energy: -71.088 flat angles C4'-P-C4' energy: -74.742 flat angles P-C4'-P energy: -57.770 tors. eta vs tors. theta energy: -88.666 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -1045.754770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.754770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.474391 (E_RNA) where: Base-Base interactions energy: -710.817 where: short stacking energy: -290.554 Base-Backbone interact. energy: -1.043 local terms energy: -334.614749 where: bonds (distance) C4'-P energy: -64.631 bonds (distance) P-C4' energy: -60.748 flat angles C4'-P-C4' energy: -71.165 flat angles P-C4'-P energy: -51.506 tors. eta vs tors. theta energy: -86.565 Dist. restrs. and SS energy: 0.720 (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: 7 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -1035.254180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.254180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.226327 (E_RNA) where: Base-Base interactions energy: -705.639 where: short stacking energy: -289.235 Base-Backbone interact. energy: -1.821 local terms energy: -328.766513 where: bonds (distance) C4'-P energy: -60.757 bonds (distance) P-C4' energy: -61.862 flat angles C4'-P-C4' energy: -57.816 flat angles P-C4'-P energy: -50.163 tors. eta vs tors. theta energy: -98.169 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -988.031427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.031427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.426276 (E_RNA) where: Base-Base interactions energy: -668.406 where: short stacking energy: -274.126 Base-Backbone interact. energy: 0.403 local terms energy: -321.422935 where: bonds (distance) C4'-P energy: -64.594 bonds (distance) P-C4' energy: -58.990 flat angles C4'-P-C4' energy: -61.032 flat angles P-C4'-P energy: -48.373 tors. eta vs tors. theta energy: -88.434 Dist. restrs. and SS energy: 1.395 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -920.608442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.608442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.290368 (E_RNA) where: Base-Base interactions energy: -622.902 where: short stacking energy: -270.555 Base-Backbone interact. energy: -0.784 local terms energy: -297.604787 where: bonds (distance) C4'-P energy: -54.828 bonds (distance) P-C4' energy: -61.858 flat angles C4'-P-C4' energy: -64.913 flat angles P-C4'-P energy: -39.738 tors. eta vs tors. theta energy: -76.269 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -818.027736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.027736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.929314 (E_RNA) where: Base-Base interactions energy: -560.640 where: short stacking energy: -231.961 Base-Backbone interact. energy: -1.125 local terms energy: -257.164038 where: bonds (distance) C4'-P energy: -60.082 bonds (distance) P-C4' energy: -56.211 flat angles C4'-P-C4' energy: -56.328 flat angles P-C4'-P energy: -30.830 tors. eta vs tors. theta energy: -53.712 Dist. restrs. and SS energy: 0.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -803.099659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.099659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.135294 (E_RNA) where: Base-Base interactions energy: -559.115 where: short stacking energy: -226.428 Base-Backbone interact. energy: -0.328 local terms energy: -244.692075 where: bonds (distance) C4'-P energy: -48.722 bonds (distance) P-C4' energy: -39.446 flat angles C4'-P-C4' energy: -65.900 flat angles P-C4'-P energy: -30.010 tors. eta vs tors. theta energy: -60.614 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -802.172983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.172983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.457740 (E_RNA) where: Base-Base interactions energy: -555.479 where: short stacking energy: -220.198 Base-Backbone interact. energy: 1.514 local terms energy: -248.492835 where: bonds (distance) C4'-P energy: -54.263 bonds (distance) P-C4' energy: -40.553 flat angles C4'-P-C4' energy: -58.104 flat angles P-C4'-P energy: -41.083 tors. eta vs tors. theta energy: -54.491 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -749.855546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.855546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.853773 (E_RNA) where: Base-Base interactions energy: -493.421 where: short stacking energy: -195.804 Base-Backbone interact. energy: -1.678 local terms energy: -255.754697 where: bonds (distance) C4'-P energy: -54.351 bonds (distance) P-C4' energy: -57.595 flat angles C4'-P-C4' energy: -58.668 flat angles P-C4'-P energy: -34.526 tors. eta vs tors. theta energy: -50.614 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -1092.489421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.489421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.559463 (E_RNA) where: Base-Base interactions energy: -739.663 where: short stacking energy: -323.275 Base-Backbone interact. energy: -2.026 local terms energy: -351.870257 where: bonds (distance) C4'-P energy: -68.852 bonds (distance) P-C4' energy: -68.961 flat angles C4'-P-C4' energy: -66.667 flat angles P-C4'-P energy: -54.479 tors. eta vs tors. theta energy: -92.910 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -1072.696912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.696912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.241777 (E_RNA) where: Base-Base interactions energy: -736.508 where: short stacking energy: -298.057 Base-Backbone interact. energy: 0.462 local terms energy: -337.195386 where: bonds (distance) C4'-P energy: -68.901 bonds (distance) P-C4' energy: -64.746 flat angles C4'-P-C4' energy: -69.625 flat angles P-C4'-P energy: -42.641 tors. eta vs tors. theta energy: -91.282 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -1055.091372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.091372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.979451 (E_RNA) where: Base-Base interactions energy: -718.982 where: short stacking energy: -303.825 Base-Backbone interact. energy: -0.911 local terms energy: -336.086847 where: bonds (distance) C4'-P energy: -59.216 bonds (distance) P-C4' energy: -60.459 flat angles C4'-P-C4' energy: -72.738 flat angles P-C4'-P energy: -48.906 tors. eta vs tors. theta energy: -94.768 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -1005.162555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.162555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.929707 (E_RNA) where: Base-Base interactions energy: -699.929 where: short stacking energy: -290.060 Base-Backbone interact. energy: 1.668 local terms energy: -307.669299 where: bonds (distance) C4'-P energy: -65.436 bonds (distance) P-C4' energy: -62.540 flat angles C4'-P-C4' energy: -66.337 flat angles P-C4'-P energy: -33.477 tors. eta vs tors. theta energy: -79.879 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -973.601779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.601779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.869953 (E_RNA) where: Base-Base interactions energy: -667.773 where: short stacking energy: -284.820 Base-Backbone interact. energy: -0.656 local terms energy: -307.440911 where: bonds (distance) C4'-P energy: -58.128 bonds (distance) P-C4' energy: -55.963 flat angles C4'-P-C4' energy: -69.584 flat angles P-C4'-P energy: -43.776 tors. eta vs tors. theta energy: -79.990 Dist. restrs. and SS energy: 2.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -901.829747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.829747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.843724 (E_RNA) where: Base-Base interactions energy: -628.432 where: short stacking energy: -256.527 Base-Backbone interact. energy: 0.066 local terms energy: -274.477547 where: bonds (distance) C4'-P energy: -35.848 bonds (distance) P-C4' energy: -64.088 flat angles C4'-P-C4' energy: -69.858 flat angles P-C4'-P energy: -29.490 tors. eta vs tors. theta energy: -75.193 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -856.856018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.856018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.750657 (E_RNA) where: Base-Base interactions energy: -575.211 where: short stacking energy: -245.175 Base-Backbone interact. energy: -0.305 local terms energy: -282.235188 where: bonds (distance) C4'-P energy: -55.966 bonds (distance) P-C4' energy: -47.546 flat angles C4'-P-C4' energy: -65.242 flat angles P-C4'-P energy: -45.408 tors. eta vs tors. theta energy: -68.073 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -805.831634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.831634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.925839 (E_RNA) where: Base-Base interactions energy: -557.690 where: short stacking energy: -218.449 Base-Backbone interact. energy: -2.041 local terms energy: -247.195090 where: bonds (distance) C4'-P energy: -45.104 bonds (distance) P-C4' energy: -53.727 flat angles C4'-P-C4' energy: -53.575 flat angles P-C4'-P energy: -38.523 tors. eta vs tors. theta energy: -56.266 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -762.046455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.046455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.458216 (E_RNA) where: Base-Base interactions energy: -534.492 where: short stacking energy: -229.689 Base-Backbone interact. energy: 1.925 local terms energy: -234.891310 where: bonds (distance) C4'-P energy: -47.909 bonds (distance) P-C4' energy: -41.156 flat angles C4'-P-C4' energy: -45.389 flat angles P-C4'-P energy: -30.165 tors. eta vs tors. theta energy: -70.273 Dist. restrs. and SS energy: 5.412 (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: 5 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -741.990204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.990204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.842345 (E_RNA) where: Base-Base interactions energy: -505.020 where: short stacking energy: -209.564 Base-Backbone interact. energy: -1.217 local terms energy: -237.605644 where: bonds (distance) C4'-P energy: -39.705 bonds (distance) P-C4' energy: -52.640 flat angles C4'-P-C4' energy: -56.467 flat angles P-C4'-P energy: -31.602 tors. eta vs tors. theta energy: -57.191 Dist. restrs. and SS energy: 1.852 (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: 8 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -1100.252311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.252311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.521562 (E_RNA) where: Base-Base interactions energy: -777.888 where: short stacking energy: -322.445 Base-Backbone interact. energy: -0.876 local terms energy: -322.757905 where: bonds (distance) C4'-P energy: -58.880 bonds (distance) P-C4' energy: -54.980 flat angles C4'-P-C4' energy: -73.087 flat angles P-C4'-P energy: -45.683 tors. eta vs tors. theta energy: -90.128 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -1084.565683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.565683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.101691 (E_RNA) where: Base-Base interactions energy: -762.763 where: short stacking energy: -315.269 Base-Backbone interact. energy: -0.497 local terms energy: -322.841604 where: bonds (distance) C4'-P energy: -58.303 bonds (distance) P-C4' energy: -65.649 flat angles C4'-P-C4' energy: -63.333 flat angles P-C4'-P energy: -41.316 tors. eta vs tors. theta energy: -94.241 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -1046.035010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.035010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.985989 (E_RNA) where: Base-Base interactions energy: -713.390 where: short stacking energy: -299.142 Base-Backbone interact. energy: -0.180 local terms energy: -333.416525 where: bonds (distance) C4'-P energy: -56.586 bonds (distance) P-C4' energy: -69.119 flat angles C4'-P-C4' energy: -65.394 flat angles P-C4'-P energy: -47.185 tors. eta vs tors. theta energy: -95.133 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -1015.384492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.384492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.416901 (E_RNA) where: Base-Base interactions energy: -697.159 where: short stacking energy: -279.436 Base-Backbone interact. energy: 0.766 local terms energy: -320.023794 where: bonds (distance) C4'-P energy: -50.979 bonds (distance) P-C4' energy: -63.987 flat angles C4'-P-C4' energy: -70.174 flat angles P-C4'-P energy: -47.684 tors. eta vs tors. theta energy: -87.200 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -948.531893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.531893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.237329 (E_RNA) where: Base-Base interactions energy: -639.037 where: short stacking energy: -254.452 Base-Backbone interact. energy: 1.320 local terms energy: -311.520665 where: bonds (distance) C4'-P energy: -62.613 bonds (distance) P-C4' energy: -57.415 flat angles C4'-P-C4' energy: -69.435 flat angles P-C4'-P energy: -46.270 tors. eta vs tors. theta energy: -75.788 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -907.120904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.120904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.918235 (E_RNA) where: Base-Base interactions energy: -612.014 where: short stacking energy: -242.844 Base-Backbone interact. energy: 1.534 local terms energy: -297.438492 where: bonds (distance) C4'-P energy: -52.974 bonds (distance) P-C4' energy: -65.154 flat angles C4'-P-C4' energy: -65.110 flat angles P-C4'-P energy: -46.154 tors. eta vs tors. theta energy: -68.046 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -877.018136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.018136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.440173 (E_RNA) where: Base-Base interactions energy: -600.167 where: short stacking energy: -253.032 Base-Backbone interact. energy: -1.115 local terms energy: -277.158000 where: bonds (distance) C4'-P energy: -48.861 bonds (distance) P-C4' energy: -61.905 flat angles C4'-P-C4' energy: -60.976 flat angles P-C4'-P energy: -34.399 tors. eta vs tors. theta energy: -71.017 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -842.987201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.987201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.002967 (E_RNA) where: Base-Base interactions energy: -578.048 where: short stacking energy: -234.439 Base-Backbone interact. energy: 5.311 local terms energy: -271.266508 where: bonds (distance) C4'-P energy: -48.338 bonds (distance) P-C4' energy: -68.456 flat angles C4'-P-C4' energy: -52.573 flat angles P-C4'-P energy: -40.168 tors. eta vs tors. theta energy: -61.732 Dist. restrs. and SS energy: 1.016 (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: 2 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -778.499454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.499454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.914433 (E_RNA) where: Base-Base interactions energy: -533.831 where: short stacking energy: -210.548 Base-Backbone interact. energy: 0.258 local terms energy: -246.341697 where: bonds (distance) C4'-P energy: -48.389 bonds (distance) P-C4' energy: -47.776 flat angles C4'-P-C4' energy: -51.150 flat angles P-C4'-P energy: -42.587 tors. eta vs tors. theta energy: -56.439 Dist. restrs. and SS energy: 1.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -728.949051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.949051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.715289 (E_RNA) where: Base-Base interactions energy: -499.764 where: short stacking energy: -202.309 Base-Backbone interact. energy: -0.786 local terms energy: -229.165206 where: bonds (distance) C4'-P energy: -44.443 bonds (distance) P-C4' energy: -42.618 flat angles C4'-P-C4' energy: -61.886 flat angles P-C4'-P energy: -29.561 tors. eta vs tors. theta energy: -50.657 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -1105.683678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.683678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.144178 (E_RNA) where: Base-Base interactions energy: -768.767 where: short stacking energy: -324.793 Base-Backbone interact. energy: -2.571 local terms energy: -335.806093 where: bonds (distance) C4'-P energy: -60.182 bonds (distance) P-C4' energy: -62.127 flat angles C4'-P-C4' energy: -65.034 flat angles P-C4'-P energy: -50.671 tors. eta vs tors. theta energy: -97.792 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -1087.116462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.116462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.023185 (E_RNA) where: Base-Base interactions energy: -744.356 where: short stacking energy: -312.389 Base-Backbone interact. energy: -4.110 local terms energy: -339.556588 where: bonds (distance) C4'-P energy: -64.948 bonds (distance) P-C4' energy: -64.571 flat angles C4'-P-C4' energy: -73.434 flat angles P-C4'-P energy: -47.671 tors. eta vs tors. theta energy: -88.933 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -1064.972996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.972996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.871332 (E_RNA) where: Base-Base interactions energy: -729.893 where: short stacking energy: -313.046 Base-Backbone interact. energy: -1.282 local terms energy: -334.697059 where: bonds (distance) C4'-P energy: -63.570 bonds (distance) P-C4' energy: -61.566 flat angles C4'-P-C4' energy: -70.411 flat angles P-C4'-P energy: -42.374 tors. eta vs tors. theta energy: -96.776 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -1005.513880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.513880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.060499 (E_RNA) where: Base-Base interactions energy: -682.021 where: short stacking energy: -274.731 Base-Backbone interact. energy: -2.422 local terms energy: -321.617828 where: bonds (distance) C4'-P energy: -59.942 bonds (distance) P-C4' energy: -63.645 flat angles C4'-P-C4' energy: -70.472 flat angles P-C4'-P energy: -40.145 tors. eta vs tors. theta energy: -87.413 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -935.811736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.811736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.255978 (E_RNA) where: Base-Base interactions energy: -635.202 where: short stacking energy: -265.181 Base-Backbone interact. energy: -0.583 local terms energy: -300.470836 where: bonds (distance) C4'-P energy: -55.603 bonds (distance) P-C4' energy: -55.469 flat angles C4'-P-C4' energy: -67.180 flat angles P-C4'-P energy: -37.696 tors. eta vs tors. theta energy: -84.523 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -929.240683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.240683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.115874 (E_RNA) where: Base-Base interactions energy: -632.445 where: short stacking energy: -278.517 Base-Backbone interact. energy: 0.654 local terms energy: -299.324582 where: bonds (distance) C4'-P energy: -64.136 bonds (distance) P-C4' energy: -52.434 flat angles C4'-P-C4' energy: -65.345 flat angles P-C4'-P energy: -37.932 tors. eta vs tors. theta energy: -79.478 Dist. restrs. and SS energy: 1.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -860.658496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.658496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.084321 (E_RNA) where: Base-Base interactions energy: -580.743 where: short stacking energy: -238.031 Base-Backbone interact. energy: -0.371 local terms energy: -280.969868 where: bonds (distance) C4'-P energy: -48.534 bonds (distance) P-C4' energy: -63.253 flat angles C4'-P-C4' energy: -64.678 flat angles P-C4'-P energy: -34.689 tors. eta vs tors. theta energy: -69.815 Dist. restrs. and SS energy: 1.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -895.812044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.812044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.521882 (E_RNA) where: Base-Base interactions energy: -608.051 where: short stacking energy: -244.676 Base-Backbone interact. energy: -0.901 local terms energy: -288.570157 where: bonds (distance) C4'-P energy: -52.805 bonds (distance) P-C4' energy: -56.265 flat angles C4'-P-C4' energy: -59.941 flat angles P-C4'-P energy: -47.148 tors. eta vs tors. theta energy: -72.411 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -817.267106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.267106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.062457 (E_RNA) where: Base-Base interactions energy: -554.609 where: short stacking energy: -233.189 Base-Backbone interact. energy: -0.919 local terms energy: -263.534803 where: bonds (distance) C4'-P energy: -51.324 bonds (distance) P-C4' energy: -54.300 flat angles C4'-P-C4' energy: -62.413 flat angles P-C4'-P energy: -25.135 tors. eta vs tors. theta energy: -70.362 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -767.092905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.092905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.653560 (E_RNA) where: Base-Base interactions energy: -512.194 where: short stacking energy: -215.294 Base-Backbone interact. energy: -0.617 local terms energy: -255.841676 where: bonds (distance) C4'-P energy: -48.089 bonds (distance) P-C4' energy: -49.603 flat angles C4'-P-C4' energy: -60.992 flat angles P-C4'-P energy: -35.900 tors. eta vs tors. theta energy: -61.258 Dist. restrs. and SS energy: 1.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -1109.383203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.383203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.826865 (E_RNA) where: Base-Base interactions energy: -770.216 where: short stacking energy: -338.050 Base-Backbone interact. energy: -1.219 local terms energy: -339.391465 where: bonds (distance) C4'-P energy: -60.119 bonds (distance) P-C4' energy: -62.137 flat angles C4'-P-C4' energy: -73.620 flat angles P-C4'-P energy: -45.571 tors. eta vs tors. theta energy: -97.946 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -1088.115023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.115023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.096364 (E_RNA) where: Base-Base interactions energy: -729.994 where: short stacking energy: -301.023 Base-Backbone interact. energy: 0.450 local terms energy: -359.552736 where: bonds (distance) C4'-P energy: -67.065 bonds (distance) P-C4' energy: -66.816 flat angles C4'-P-C4' energy: -69.404 flat angles P-C4'-P energy: -51.922 tors. eta vs tors. theta energy: -104.344 Dist. restrs. and SS energy: 0.981 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -1023.906062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.906062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.267087 (E_RNA) where: Base-Base interactions energy: -678.571 where: short stacking energy: -293.654 Base-Backbone interact. energy: -0.326 local terms energy: -346.370482 where: bonds (distance) C4'-P energy: -65.987 bonds (distance) P-C4' energy: -63.546 flat angles C4'-P-C4' energy: -74.756 flat angles P-C4'-P energy: -50.222 tors. eta vs tors. theta energy: -91.859 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -995.250877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.250877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.179062 (E_RNA) where: Base-Base interactions energy: -679.916 where: short stacking energy: -269.888 Base-Backbone interact. energy: -2.296 local terms energy: -313.967071 where: bonds (distance) C4'-P energy: -61.177 bonds (distance) P-C4' energy: -61.917 flat angles C4'-P-C4' energy: -70.587 flat angles P-C4'-P energy: -37.849 tors. eta vs tors. theta energy: -82.437 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -957.944512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.944512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.637374 (E_RNA) where: Base-Base interactions energy: -651.328 where: short stacking energy: -271.969 Base-Backbone interact. energy: -0.235 local terms energy: -307.074074 where: bonds (distance) C4'-P energy: -61.863 bonds (distance) P-C4' energy: -63.801 flat angles C4'-P-C4' energy: -57.494 flat angles P-C4'-P energy: -42.252 tors. eta vs tors. theta energy: -81.663 Dist. restrs. and SS energy: 0.693 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -949.505423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.505423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.432463 (E_RNA) where: Base-Base interactions energy: -639.012 where: short stacking energy: -268.727 Base-Backbone interact. energy: -1.375 local terms energy: -311.045240 where: bonds (distance) C4'-P energy: -63.861 bonds (distance) P-C4' energy: -54.082 flat angles C4'-P-C4' energy: -61.958 flat angles P-C4'-P energy: -43.744 tors. eta vs tors. theta energy: -87.401 Dist. restrs. and SS energy: 1.927 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -875.799201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.799201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.428041 (E_RNA) where: Base-Base interactions energy: -583.975 where: short stacking energy: -245.081 Base-Backbone interact. energy: 1.230 local terms energy: -293.682816 where: bonds (distance) C4'-P energy: -61.345 bonds (distance) P-C4' energy: -52.627 flat angles C4'-P-C4' energy: -60.359 flat angles P-C4'-P energy: -44.644 tors. eta vs tors. theta energy: -74.707 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -871.229371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.229371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.132817 (E_RNA) where: Base-Base interactions energy: -581.698 where: short stacking energy: -239.906 Base-Backbone interact. energy: -0.308 local terms energy: -290.126315 where: bonds (distance) C4'-P energy: -59.925 bonds (distance) P-C4' energy: -56.017 flat angles C4'-P-C4' energy: -61.171 flat angles P-C4'-P energy: -42.785 tors. eta vs tors. theta energy: -70.229 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -787.047644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.047644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.011518 (E_RNA) where: Base-Base interactions energy: -539.202 where: short stacking energy: -211.794 Base-Backbone interact. energy: 1.503 local terms energy: -251.312038 where: bonds (distance) C4'-P energy: -47.989 bonds (distance) P-C4' energy: -58.136 flat angles C4'-P-C4' energy: -53.979 flat angles P-C4'-P energy: -32.266 tors. eta vs tors. theta energy: -58.942 Dist. restrs. and SS energy: 1.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -776.276583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.276583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.589767 (E_RNA) where: Base-Base interactions energy: -519.735 where: short stacking energy: -206.184 Base-Backbone interact. energy: -0.732 local terms energy: -257.123182 where: bonds (distance) C4'-P energy: -55.989 bonds (distance) P-C4' energy: -46.726 flat angles C4'-P-C4' energy: -58.289 flat angles P-C4'-P energy: -30.984 tors. eta vs tors. theta energy: -65.136 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -1113.120903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.120903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.321269 (E_RNA) where: Base-Base interactions energy: -764.190 where: short stacking energy: -328.575 Base-Backbone interact. energy: -1.701 local terms energy: -348.430574 where: bonds (distance) C4'-P energy: -62.651 bonds (distance) P-C4' energy: -63.376 flat angles C4'-P-C4' energy: -75.607 flat angles P-C4'-P energy: -48.442 tors. eta vs tors. theta energy: -98.354 Dist. restrs. and SS energy: 1.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -1094.752769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.752769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.247066 (E_RNA) where: Base-Base interactions energy: -759.167 where: short stacking energy: -314.656 Base-Backbone interact. energy: 1.065 local terms energy: -337.144359 where: bonds (distance) C4'-P energy: -61.593 bonds (distance) P-C4' energy: -55.001 flat angles C4'-P-C4' energy: -72.387 flat angles P-C4'-P energy: -50.719 tors. eta vs tors. theta energy: -97.445 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -1032.324693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.324693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.783532 (E_RNA) where: Base-Base interactions energy: -713.620 where: short stacking energy: -288.213 Base-Backbone interact. energy: -1.195 local terms energy: -318.968661 where: bonds (distance) C4'-P energy: -55.181 bonds (distance) P-C4' energy: -66.729 flat angles C4'-P-C4' energy: -63.816 flat angles P-C4'-P energy: -40.713 tors. eta vs tors. theta energy: -92.529 Dist. restrs. and SS energy: 1.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -994.033222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.033222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.226648 (E_RNA) where: Base-Base interactions energy: -684.642 where: short stacking energy: -281.281 Base-Backbone interact. energy: 1.858 local terms energy: -312.442839 where: bonds (distance) C4'-P energy: -58.368 bonds (distance) P-C4' energy: -62.766 flat angles C4'-P-C4' energy: -69.507 flat angles P-C4'-P energy: -39.178 tors. eta vs tors. theta energy: -82.625 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -939.529643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.529643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.418918 (E_RNA) where: Base-Base interactions energy: -639.848 where: short stacking energy: -265.959 Base-Backbone interact. energy: -2.767 local terms energy: -298.803571 where: bonds (distance) C4'-P energy: -63.117 bonds (distance) P-C4' energy: -52.576 flat angles C4'-P-C4' energy: -66.151 flat angles P-C4'-P energy: -41.634 tors. eta vs tors. theta energy: -75.325 Dist. restrs. and SS energy: 1.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -921.341719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.341719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.023274 (E_RNA) where: Base-Base interactions energy: -628.501 where: short stacking energy: -263.550 Base-Backbone interact. energy: -0.841 local terms energy: -292.681491 where: bonds (distance) C4'-P energy: -65.003 bonds (distance) P-C4' energy: -46.448 flat angles C4'-P-C4' energy: -68.391 flat angles P-C4'-P energy: -34.839 tors. eta vs tors. theta energy: -78.000 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -880.785715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.785715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.119362 (E_RNA) where: Base-Base interactions energy: -586.441 where: short stacking energy: -236.571 Base-Backbone interact. energy: -0.505 local terms energy: -295.173932 where: bonds (distance) C4'-P energy: -62.630 bonds (distance) P-C4' energy: -57.765 flat angles C4'-P-C4' energy: -61.371 flat angles P-C4'-P energy: -38.686 tors. eta vs tors. theta energy: -74.722 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -820.869846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.869846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.362185 (E_RNA) where: Base-Base interactions energy: -557.913 where: short stacking energy: -213.665 Base-Backbone interact. energy: -0.626 local terms energy: -262.823516 where: bonds (distance) C4'-P energy: -55.251 bonds (distance) P-C4' energy: -48.793 flat angles C4'-P-C4' energy: -52.208 flat angles P-C4'-P energy: -37.414 tors. eta vs tors. theta energy: -69.158 Dist. restrs. and SS energy: 0.492 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -800.383759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.383759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.658859 (E_RNA) where: Base-Base interactions energy: -541.881 where: short stacking energy: -226.689 Base-Backbone interact. energy: -0.846 local terms energy: -258.931953 where: bonds (distance) C4'-P energy: -53.919 bonds (distance) P-C4' energy: -58.574 flat angles C4'-P-C4' energy: -53.244 flat angles P-C4'-P energy: -30.212 tors. eta vs tors. theta energy: -62.983 Dist. restrs. and SS energy: 1.275 (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: 2 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -762.294336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.294336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.846188 (E_RNA) where: Base-Base interactions energy: -515.420 where: short stacking energy: -208.553 Base-Backbone interact. energy: -2.075 local terms energy: -245.351235 where: bonds (distance) C4'-P energy: -52.233 bonds (distance) P-C4' energy: -52.122 flat angles C4'-P-C4' energy: -60.314 flat angles P-C4'-P energy: -25.644 tors. eta vs tors. theta energy: -55.038 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -1078.449395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.449395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.252687 (E_RNA) where: Base-Base interactions energy: -733.047 where: short stacking energy: -315.107 Base-Backbone interact. energy: 0.329 local terms energy: -346.534613 where: bonds (distance) C4'-P energy: -58.196 bonds (distance) P-C4' energy: -64.988 flat angles C4'-P-C4' energy: -77.518 flat angles P-C4'-P energy: -53.851 tors. eta vs tors. theta energy: -91.981 Dist. restrs. and SS energy: 0.803 (S_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: 231 Temperature: 0.950000 Total energy: -1089.433983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.433983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.424621 (E_RNA) where: Base-Base interactions energy: -756.874 where: short stacking energy: -317.370 Base-Backbone interact. energy: -0.357 local terms energy: -333.192989 where: bonds (distance) C4'-P energy: -54.230 bonds (distance) P-C4' energy: -59.110 flat angles C4'-P-C4' energy: -67.640 flat angles P-C4'-P energy: -53.317 tors. eta vs tors. theta energy: -98.896 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -1037.385488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.385488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.773270 (E_RNA) where: Base-Base interactions energy: -698.751 where: short stacking energy: -285.760 Base-Backbone interact. energy: 0.273 local terms energy: -339.295093 where: bonds (distance) C4'-P energy: -63.913 bonds (distance) P-C4' energy: -61.249 flat angles C4'-P-C4' energy: -70.914 flat angles P-C4'-P energy: -45.098 tors. eta vs tors. theta energy: -98.121 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -979.260712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.260712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.152859 (E_RNA) where: Base-Base interactions energy: -661.318 where: short stacking energy: -286.377 Base-Backbone interact. energy: 0.206 local terms energy: -319.040458 where: bonds (distance) C4'-P energy: -57.560 bonds (distance) P-C4' energy: -66.496 flat angles C4'-P-C4' energy: -68.897 flat angles P-C4'-P energy: -36.984 tors. eta vs tors. theta energy: -89.103 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -996.999043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.999043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.511819 (E_RNA) where: Base-Base interactions energy: -691.242 where: short stacking energy: -297.891 Base-Backbone interact. energy: 0.721 local terms energy: -306.990627 where: bonds (distance) C4'-P energy: -55.091 bonds (distance) P-C4' energy: -60.873 flat angles C4'-P-C4' energy: -61.122 flat angles P-C4'-P energy: -38.108 tors. eta vs tors. theta energy: -91.796 Dist. restrs. and SS energy: 0.513 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -966.396037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.396037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.506961 (E_RNA) where: Base-Base interactions energy: -662.972 where: short stacking energy: -275.597 Base-Backbone interact. energy: -2.236 local terms energy: -302.299551 where: bonds (distance) C4'-P energy: -55.151 bonds (distance) P-C4' energy: -52.603 flat angles C4'-P-C4' energy: -63.245 flat angles P-C4'-P energy: -50.748 tors. eta vs tors. theta energy: -80.551 Dist. restrs. and SS energy: 1.111 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -864.100632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.100632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.265206 (E_RNA) where: Base-Base interactions energy: -576.383 where: short stacking energy: -227.206 Base-Backbone interact. energy: -1.300 local terms energy: -287.582254 where: bonds (distance) C4'-P energy: -59.736 bonds (distance) P-C4' energy: -67.946 flat angles C4'-P-C4' energy: -55.987 flat angles P-C4'-P energy: -42.763 tors. eta vs tors. theta energy: -61.151 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -838.322627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.322627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.809160 (E_RNA) where: Base-Base interactions energy: -582.513 where: short stacking energy: -240.153 Base-Backbone interact. energy: 0.078 local terms energy: -256.374233 where: bonds (distance) C4'-P energy: -42.519 bonds (distance) P-C4' energy: -49.728 flat angles C4'-P-C4' energy: -60.266 flat angles P-C4'-P energy: -41.809 tors. eta vs tors. theta energy: -62.053 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -794.071156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.071156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.221327 (E_RNA) where: Base-Base interactions energy: -528.640 where: short stacking energy: -214.593 Base-Backbone interact. energy: 0.947 local terms energy: -267.528245 where: bonds (distance) C4'-P energy: -41.026 bonds (distance) P-C4' energy: -61.895 flat angles C4'-P-C4' energy: -62.491 flat angles P-C4'-P energy: -29.264 tors. eta vs tors. theta energy: -72.853 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -732.489593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.489593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.448884 (E_RNA) where: Base-Base interactions energy: -480.673 where: short stacking energy: -205.635 Base-Backbone interact. energy: -1.675 local terms energy: -251.100352 where: bonds (distance) C4'-P energy: -51.422 bonds (distance) P-C4' energy: -54.626 flat angles C4'-P-C4' energy: -69.162 flat angles P-C4'-P energy: -30.968 tors. eta vs tors. theta energy: -44.922 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -1101.464638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.464638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.729501 (E_RNA) where: Base-Base interactions energy: -750.439 where: short stacking energy: -311.931 Base-Backbone interact. energy: -0.219 local terms energy: -352.071060 where: bonds (distance) C4'-P energy: -61.980 bonds (distance) P-C4' energy: -64.341 flat angles C4'-P-C4' energy: -72.149 flat angles P-C4'-P energy: -56.808 tors. eta vs tors. theta energy: -96.793 Dist. restrs. and SS energy: 1.265 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -1089.720153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.720153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.879361 (E_RNA) where: Base-Base interactions energy: -738.585 where: short stacking energy: -312.598 Base-Backbone interact. energy: -1.695 local terms energy: -350.598658 where: bonds (distance) C4'-P energy: -58.696 bonds (distance) P-C4' energy: -67.522 flat angles C4'-P-C4' energy: -78.015 flat angles P-C4'-P energy: -49.214 tors. eta vs tors. theta energy: -97.151 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -1022.930989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.930989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.900430 (E_RNA) where: Base-Base interactions energy: -705.206 where: short stacking energy: -299.718 Base-Backbone interact. energy: 2.042 local terms energy: -320.737065 where: bonds (distance) C4'-P energy: -56.643 bonds (distance) P-C4' energy: -53.524 flat angles C4'-P-C4' energy: -67.278 flat angles P-C4'-P energy: -47.355 tors. eta vs tors. theta energy: -95.937 Dist. restrs. and SS energy: 0.969 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -1012.770296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.770296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.185811 (E_RNA) where: Base-Base interactions energy: -707.464 where: short stacking energy: -290.074 Base-Backbone interact. energy: 0.340 local terms energy: -306.061042 where: bonds (distance) C4'-P energy: -61.375 bonds (distance) P-C4' energy: -52.817 flat angles C4'-P-C4' energy: -65.650 flat angles P-C4'-P energy: -39.613 tors. eta vs tors. theta energy: -86.606 Dist. restrs. and SS energy: 0.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -1002.678411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.678411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.092518 (E_RNA) where: Base-Base interactions energy: -676.210 where: short stacking energy: -287.974 Base-Backbone interact. energy: -0.547 local terms energy: -327.336188 where: bonds (distance) C4'-P energy: -61.626 bonds (distance) P-C4' energy: -63.581 flat angles C4'-P-C4' energy: -67.753 flat angles P-C4'-P energy: -48.808 tors. eta vs tors. theta energy: -85.568 Dist. restrs. and SS energy: 1.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -942.101911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.101911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.777228 (E_RNA) where: Base-Base interactions energy: -630.383 where: short stacking energy: -258.029 Base-Backbone interact. energy: -0.456 local terms energy: -311.937915 where: bonds (distance) C4'-P energy: -55.084 bonds (distance) P-C4' energy: -66.452 flat angles C4'-P-C4' energy: -65.910 flat angles P-C4'-P energy: -50.447 tors. eta vs tors. theta energy: -74.044 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -837.979658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.979658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.212449 (E_RNA) where: Base-Base interactions energy: -582.214 where: short stacking energy: -231.549 Base-Backbone interact. energy: -0.221 local terms energy: -256.777445 where: bonds (distance) C4'-P energy: -52.826 bonds (distance) P-C4' energy: -42.318 flat angles C4'-P-C4' energy: -54.775 flat angles P-C4'-P energy: -33.178 tors. eta vs tors. theta energy: -73.681 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -853.968683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.968683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.007554 (E_RNA) where: Base-Base interactions energy: -572.814 where: short stacking energy: -251.755 Base-Backbone interact. energy: -2.380 local terms energy: -279.812979 where: bonds (distance) C4'-P energy: -53.128 bonds (distance) P-C4' energy: -52.564 flat angles C4'-P-C4' energy: -59.241 flat angles P-C4'-P energy: -37.860 tors. eta vs tors. theta energy: -77.020 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -787.097816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.097816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.772380 (E_RNA) where: Base-Base interactions energy: -529.080 where: short stacking energy: -215.916 Base-Backbone interact. energy: -0.507 local terms energy: -258.185208 where: bonds (distance) C4'-P energy: -54.756 bonds (distance) P-C4' energy: -43.462 flat angles C4'-P-C4' energy: -53.668 flat angles P-C4'-P energy: -43.983 tors. eta vs tors. theta energy: -62.317 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -764.185914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.185914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.647104 (E_RNA) where: Base-Base interactions energy: -521.823 where: short stacking energy: -213.202 Base-Backbone interact. energy: -1.743 local terms energy: -241.081288 where: bonds (distance) C4'-P energy: -39.982 bonds (distance) P-C4' energy: -57.269 flat angles C4'-P-C4' energy: -56.497 flat angles P-C4'-P energy: -35.517 tors. eta vs tors. theta energy: -51.816 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -1088.312266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.312266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.632730 (E_RNA) where: Base-Base interactions energy: -745.915 where: short stacking energy: -305.575 Base-Backbone interact. energy: -1.800 local terms energy: -341.918132 where: bonds (distance) C4'-P energy: -68.370 bonds (distance) P-C4' energy: -64.296 flat angles C4'-P-C4' energy: -69.157 flat angles P-C4'-P energy: -47.393 tors. eta vs tors. theta energy: -92.701 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -1052.792521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.792521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.956189 (E_RNA) where: Base-Base interactions energy: -709.409 where: short stacking energy: -307.939 Base-Backbone interact. energy: -0.985 local terms energy: -343.561348 where: bonds (distance) C4'-P energy: -63.191 bonds (distance) P-C4' energy: -58.332 flat angles C4'-P-C4' energy: -78.056 flat angles P-C4'-P energy: -47.945 tors. eta vs tors. theta energy: -96.037 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -1042.712501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.712501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.716475 (E_RNA) where: Base-Base interactions energy: -724.437 where: short stacking energy: -308.203 Base-Backbone interact. energy: -1.366 local terms energy: -317.914119 where: bonds (distance) C4'-P energy: -59.283 bonds (distance) P-C4' energy: -59.716 flat angles C4'-P-C4' energy: -66.145 flat angles P-C4'-P energy: -44.314 tors. eta vs tors. theta energy: -88.458 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -1014.937093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.937093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.088157 (E_RNA) where: Base-Base interactions energy: -683.970 where: short stacking energy: -289.664 Base-Backbone interact. energy: -0.881 local terms energy: -331.237550 where: bonds (distance) C4'-P energy: -60.644 bonds (distance) P-C4' energy: -66.731 flat angles C4'-P-C4' energy: -69.850 flat angles P-C4'-P energy: -41.452 tors. eta vs tors. theta energy: -92.560 Dist. restrs. and SS energy: 1.151 (S_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: 233 Temperature: 1.100000 Total energy: -972.238868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.238868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.305839 (E_RNA) where: Base-Base interactions energy: -690.795 where: short stacking energy: -282.612 Base-Backbone interact. energy: 0.058 local terms energy: -282.569312 where: bonds (distance) C4'-P energy: -52.402 bonds (distance) P-C4' energy: -54.039 flat angles C4'-P-C4' energy: -60.549 flat angles P-C4'-P energy: -41.711 tors. eta vs tors. theta energy: -73.869 Dist. restrs. and SS energy: 1.067 (S_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: 233 Temperature: 1.150000 Total energy: -952.716668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.716668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.742693 (E_RNA) where: Base-Base interactions energy: -649.808 where: short stacking energy: -282.891 Base-Backbone interact. energy: 4.931 local terms energy: -308.865697 where: bonds (distance) C4'-P energy: -54.682 bonds (distance) P-C4' energy: -64.421 flat angles C4'-P-C4' energy: -71.750 flat angles P-C4'-P energy: -39.483 tors. eta vs tors. theta energy: -78.529 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -816.166695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.166695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.294802 (E_RNA) where: Base-Base interactions energy: -558.429 where: short stacking energy: -221.276 Base-Backbone interact. energy: -0.368 local terms energy: -258.496927 where: bonds (distance) C4'-P energy: -58.518 bonds (distance) P-C4' energy: -42.339 flat angles C4'-P-C4' energy: -56.705 flat angles P-C4'-P energy: -38.337 tors. eta vs tors. theta energy: -62.598 Dist. restrs. and SS energy: 1.128 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -829.310446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.310446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.152158 (E_RNA) where: Base-Base interactions energy: -568.890 where: short stacking energy: -245.559 Base-Backbone interact. energy: -3.014 local terms energy: -259.247632 where: bonds (distance) C4'-P energy: -50.301 bonds (distance) P-C4' energy: -41.130 flat angles C4'-P-C4' energy: -61.874 flat angles P-C4'-P energy: -34.598 tors. eta vs tors. theta energy: -71.345 Dist. restrs. and SS energy: 1.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -776.500999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.500999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.487314 (E_RNA) where: Base-Base interactions energy: -545.836 where: short stacking energy: -227.026 Base-Backbone interact. energy: 1.020 local terms energy: -233.671423 where: bonds (distance) C4'-P energy: -40.529 bonds (distance) P-C4' energy: -44.276 flat angles C4'-P-C4' energy: -50.024 flat angles P-C4'-P energy: -29.238 tors. eta vs tors. theta energy: -69.603 Dist. restrs. and SS energy: 1.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -746.740100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.740100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.984712 (E_RNA) where: Base-Base interactions energy: -492.336 where: short stacking energy: -210.273 Base-Backbone interact. energy: -1.423 local terms energy: -254.225731 where: bonds (distance) C4'-P energy: -52.824 bonds (distance) P-C4' energy: -55.965 flat angles C4'-P-C4' energy: -50.630 flat angles P-C4'-P energy: -36.535 tors. eta vs tors. theta energy: -58.271 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -1072.414982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.414982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.599195 (E_RNA) where: Base-Base interactions energy: -730.229 where: short stacking energy: -305.188 Base-Backbone interact. energy: 1.204 local terms energy: -344.574113 where: bonds (distance) C4'-P energy: -62.095 bonds (distance) P-C4' energy: -64.628 flat angles C4'-P-C4' energy: -69.021 flat angles P-C4'-P energy: -52.128 tors. eta vs tors. theta energy: -96.703 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -1062.367992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.367992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.384663 (E_RNA) where: Base-Base interactions energy: -721.207 where: short stacking energy: -317.978 Base-Backbone interact. energy: -0.806 local terms energy: -341.371606 where: bonds (distance) C4'-P energy: -61.513 bonds (distance) P-C4' energy: -61.611 flat angles C4'-P-C4' energy: -66.142 flat angles P-C4'-P energy: -51.693 tors. eta vs tors. theta energy: -100.413 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -1046.202384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.202384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.577416 (E_RNA) where: Base-Base interactions energy: -740.471 where: short stacking energy: -300.786 Base-Backbone interact. energy: -0.655 local terms energy: -306.450826 where: bonds (distance) C4'-P energy: -48.663 bonds (distance) P-C4' energy: -55.322 flat angles C4'-P-C4' energy: -65.967 flat angles P-C4'-P energy: -40.346 tors. eta vs tors. theta energy: -96.153 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -993.640261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.640261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.174015 (E_RNA) where: Base-Base interactions energy: -664.420 where: short stacking energy: -275.948 Base-Backbone interact. energy: -1.223 local terms energy: -328.531421 where: bonds (distance) C4'-P energy: -66.008 bonds (distance) P-C4' energy: -51.739 flat angles C4'-P-C4' energy: -74.587 flat angles P-C4'-P energy: -48.621 tors. eta vs tors. theta energy: -87.576 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -970.095613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.095613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.323203 (E_RNA) where: Base-Base interactions energy: -663.729 where: short stacking energy: -281.701 Base-Backbone interact. energy: -0.160 local terms energy: -307.434023 where: bonds (distance) C4'-P energy: -60.592 bonds (distance) P-C4' energy: -65.932 flat angles C4'-P-C4' energy: -69.711 flat angles P-C4'-P energy: -31.804 tors. eta vs tors. theta energy: -79.395 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -900.893330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.893330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.175106 (E_RNA) where: Base-Base interactions energy: -620.611 where: short stacking energy: -265.326 Base-Backbone interact. energy: -1.165 local terms energy: -280.399603 where: bonds (distance) C4'-P energy: -56.981 bonds (distance) P-C4' energy: -57.169 flat angles C4'-P-C4' energy: -56.402 flat angles P-C4'-P energy: -42.015 tors. eta vs tors. theta energy: -67.832 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -848.509906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.509906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.437910 (E_RNA) where: Base-Base interactions energy: -560.018 where: short stacking energy: -236.622 Base-Backbone interact. energy: -0.439 local terms energy: -288.980378 where: bonds (distance) C4'-P energy: -55.525 bonds (distance) P-C4' energy: -65.505 flat angles C4'-P-C4' energy: -57.596 flat angles P-C4'-P energy: -48.203 tors. eta vs tors. theta energy: -62.152 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -816.107641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.107641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.020926 (E_RNA) where: Base-Base interactions energy: -556.176 where: short stacking energy: -244.357 Base-Backbone interact. energy: -1.541 local terms energy: -259.303732 where: bonds (distance) C4'-P energy: -48.233 bonds (distance) P-C4' energy: -46.715 flat angles C4'-P-C4' energy: -60.300 flat angles P-C4'-P energy: -41.552 tors. eta vs tors. theta energy: -62.503 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -802.548975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.548975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.630231 (E_RNA) where: Base-Base interactions energy: -546.445 where: short stacking energy: -230.099 Base-Backbone interact. energy: 0.871 local terms energy: -259.056168 where: bonds (distance) C4'-P energy: -50.788 bonds (distance) P-C4' energy: -62.363 flat angles C4'-P-C4' energy: -59.510 flat angles P-C4'-P energy: -21.439 tors. eta vs tors. theta energy: -64.957 Dist. restrs. and SS energy: 2.081 (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: 5 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -723.302341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.302341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.896954 (E_RNA) where: Base-Base interactions energy: -489.682 where: short stacking energy: -204.663 Base-Backbone interact. energy: 0.420 local terms energy: -235.634689 where: bonds (distance) C4'-P energy: -51.149 bonds (distance) P-C4' energy: -37.687 flat angles C4'-P-C4' energy: -55.752 flat angles P-C4'-P energy: -41.815 tors. eta vs tors. theta energy: -49.231 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -1088.749428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.749428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.220990 (E_RNA) where: Base-Base interactions energy: -741.698 where: short stacking energy: -291.479 Base-Backbone interact. energy: -1.356 local terms energy: -346.167054 where: bonds (distance) C4'-P energy: -62.080 bonds (distance) P-C4' energy: -66.226 flat angles C4'-P-C4' energy: -69.624 flat angles P-C4'-P energy: -52.207 tors. eta vs tors. theta energy: -96.030 Dist. restrs. and SS energy: 0.472 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -1076.995816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.995816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.594785 (E_RNA) where: Base-Base interactions energy: -723.335 where: short stacking energy: -313.682 Base-Backbone interact. energy: 0.117 local terms energy: -355.376781 where: bonds (distance) C4'-P energy: -66.081 bonds (distance) P-C4' energy: -67.892 flat angles C4'-P-C4' energy: -75.387 flat angles P-C4'-P energy: -49.494 tors. eta vs tors. theta energy: -96.522 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -1065.076623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.076623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.128510 (E_RNA) where: Base-Base interactions energy: -731.792 where: short stacking energy: -317.931 Base-Backbone interact. energy: -0.667 local terms energy: -333.669635 where: bonds (distance) C4'-P energy: -62.794 bonds (distance) P-C4' energy: -51.974 flat angles C4'-P-C4' energy: -71.723 flat angles P-C4'-P energy: -46.896 tors. eta vs tors. theta energy: -100.283 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -995.512016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.512016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.611316 (E_RNA) where: Base-Base interactions energy: -698.569 where: short stacking energy: -286.328 Base-Backbone interact. energy: -0.524 local terms energy: -297.518425 where: bonds (distance) C4'-P energy: -50.607 bonds (distance) P-C4' energy: -54.142 flat angles C4'-P-C4' energy: -68.064 flat angles P-C4'-P energy: -35.648 tors. eta vs tors. theta energy: -89.058 Dist. restrs. and SS energy: 1.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -964.007165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.007165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.831496 (E_RNA) where: Base-Base interactions energy: -661.607 where: short stacking energy: -264.898 Base-Backbone interact. energy: -1.488 local terms energy: -301.736567 where: bonds (distance) C4'-P energy: -50.097 bonds (distance) P-C4' energy: -62.874 flat angles C4'-P-C4' energy: -58.868 flat angles P-C4'-P energy: -41.964 tors. eta vs tors. theta energy: -87.933 Dist. restrs. and SS energy: 0.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -918.934040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.934040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.003712 (E_RNA) where: Base-Base interactions energy: -607.522 where: short stacking energy: -258.010 Base-Backbone interact. energy: -1.649 local terms energy: -310.832269 where: bonds (distance) C4'-P energy: -61.197 bonds (distance) P-C4' energy: -57.695 flat angles C4'-P-C4' energy: -72.829 flat angles P-C4'-P energy: -40.410 tors. eta vs tors. theta energy: -78.701 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -890.507511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -890.507511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.838646 (E_RNA) where: Base-Base interactions energy: -604.229 where: short stacking energy: -253.475 Base-Backbone interact. energy: -0.542 local terms energy: -287.068243 where: bonds (distance) C4'-P energy: -58.881 bonds (distance) P-C4' energy: -44.572 flat angles C4'-P-C4' energy: -64.042 flat angles P-C4'-P energy: -45.942 tors. eta vs tors. theta energy: -73.631 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -821.804320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.804320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.628705 (E_RNA) where: Base-Base interactions energy: -568.813 where: short stacking energy: -237.551 Base-Backbone interact. energy: -0.633 local terms energy: -254.182964 where: bonds (distance) C4'-P energy: -48.524 bonds (distance) P-C4' energy: -48.869 flat angles C4'-P-C4' energy: -56.475 flat angles P-C4'-P energy: -31.696 tors. eta vs tors. theta energy: -68.618 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -801.985506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.985506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.683535 (E_RNA) where: Base-Base interactions energy: -564.892 where: short stacking energy: -231.942 Base-Backbone interact. energy: -2.307 local terms energy: -236.484727 where: bonds (distance) C4'-P energy: -39.087 bonds (distance) P-C4' energy: -45.640 flat angles C4'-P-C4' energy: -56.192 flat angles P-C4'-P energy: -34.189 tors. eta vs tors. theta energy: -61.377 Dist. restrs. and SS energy: 1.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -812.745935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.745935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.654781 (E_RNA) where: Base-Base interactions energy: -535.677 where: short stacking energy: -230.043 Base-Backbone interact. energy: -0.478 local terms energy: -277.500711 where: bonds (distance) C4'-P energy: -53.522 bonds (distance) P-C4' energy: -57.733 flat angles C4'-P-C4' energy: -57.636 flat angles P-C4'-P energy: -45.399 tors. eta vs tors. theta energy: -63.209 Dist. restrs. and SS energy: 0.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -1102.613236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.613236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.486840 (E_RNA) where: Base-Base interactions energy: -736.514 where: short stacking energy: -316.116 Base-Backbone interact. energy: -0.438 local terms energy: -366.535402 where: bonds (distance) C4'-P energy: -74.664 bonds (distance) P-C4' energy: -63.092 flat angles C4'-P-C4' energy: -79.043 flat angles P-C4'-P energy: -51.226 tors. eta vs tors. theta energy: -98.510 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -1057.223737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.223737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.064853 (E_RNA) where: Base-Base interactions energy: -727.723 where: short stacking energy: -315.897 Base-Backbone interact. energy: -1.314 local terms energy: -330.027783 where: bonds (distance) C4'-P energy: -55.134 bonds (distance) P-C4' energy: -61.875 flat angles C4'-P-C4' energy: -62.789 flat angles P-C4'-P energy: -55.794 tors. eta vs tors. theta energy: -94.435 Dist. restrs. and SS energy: 1.841 (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: 236 Temperature: 1.000000 Total energy: -1048.967075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.967075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.412217 (E_RNA) where: Base-Base interactions energy: -722.698 where: short stacking energy: -308.938 Base-Backbone interact. energy: -0.298 local terms energy: -327.415925 where: bonds (distance) C4'-P energy: -53.319 bonds (distance) P-C4' energy: -60.276 flat angles C4'-P-C4' energy: -74.191 flat angles P-C4'-P energy: -46.155 tors. eta vs tors. theta energy: -93.475 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -1009.802387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.802387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.272796 (E_RNA) where: Base-Base interactions energy: -686.417 where: short stacking energy: -290.378 Base-Backbone interact. energy: 1.313 local terms energy: -326.168900 where: bonds (distance) C4'-P energy: -62.720 bonds (distance) P-C4' energy: -60.928 flat angles C4'-P-C4' energy: -69.506 flat angles P-C4'-P energy: -44.085 tors. eta vs tors. theta energy: -88.930 Dist. restrs. and SS energy: 1.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -976.926553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.926553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.737482 (E_RNA) where: Base-Base interactions energy: -666.510 where: short stacking energy: -276.215 Base-Backbone interact. energy: 1.818 local terms energy: -313.044657 where: bonds (distance) C4'-P energy: -56.650 bonds (distance) P-C4' energy: -59.585 flat angles C4'-P-C4' energy: -63.158 flat angles P-C4'-P energy: -47.670 tors. eta vs tors. theta energy: -85.982 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -941.896023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.896023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.159465 (E_RNA) where: Base-Base interactions energy: -644.960 where: short stacking energy: -275.970 Base-Backbone interact. energy: -1.208 local terms energy: -296.990601 where: bonds (distance) C4'-P energy: -59.471 bonds (distance) P-C4' energy: -57.501 flat angles C4'-P-C4' energy: -62.580 flat angles P-C4'-P energy: -43.019 tors. eta vs tors. theta energy: -74.419 Dist. restrs. and SS energy: 1.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -820.092640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.092640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.063448 (E_RNA) where: Base-Base interactions energy: -548.097 where: short stacking energy: -211.398 Base-Backbone interact. energy: -1.897 local terms energy: -271.069427 where: bonds (distance) C4'-P energy: -52.096 bonds (distance) P-C4' energy: -54.035 flat angles C4'-P-C4' energy: -62.761 flat angles P-C4'-P energy: -33.352 tors. eta vs tors. theta energy: -68.825 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -818.722227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.722227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.306019 (E_RNA) where: Base-Base interactions energy: -571.190 where: short stacking energy: -230.934 Base-Backbone interact. energy: -1.208 local terms energy: -246.908551 where: bonds (distance) C4'-P energy: -48.798 bonds (distance) P-C4' energy: -53.034 flat angles C4'-P-C4' energy: -51.493 flat angles P-C4'-P energy: -36.868 tors. eta vs tors. theta energy: -56.715 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -795.235349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.235349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.608018 (E_RNA) where: Base-Base interactions energy: -534.955 where: short stacking energy: -207.508 Base-Backbone interact. energy: 1.475 local terms energy: -263.128275 where: bonds (distance) C4'-P energy: -50.565 bonds (distance) P-C4' energy: -52.696 flat angles C4'-P-C4' energy: -57.846 flat angles P-C4'-P energy: -40.740 tors. eta vs tors. theta energy: -61.281 Dist. restrs. and SS energy: 1.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -723.240019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.240019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.859842 (E_RNA) where: Base-Base interactions energy: -495.406 where: short stacking energy: -204.218 Base-Backbone interact. energy: -1.254 local terms energy: -228.200032 where: bonds (distance) C4'-P energy: -44.788 bonds (distance) P-C4' energy: -42.631 flat angles C4'-P-C4' energy: -54.067 flat angles P-C4'-P energy: -34.409 tors. eta vs tors. theta energy: -52.304 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -1091.293200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.293200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.535814 (E_RNA) where: Base-Base interactions energy: -741.971 where: short stacking energy: -311.021 Base-Backbone interact. energy: -4.414 local terms energy: -346.151229 where: bonds (distance) C4'-P energy: -55.472 bonds (distance) P-C4' energy: -67.648 flat angles C4'-P-C4' energy: -79.357 flat angles P-C4'-P energy: -46.301 tors. eta vs tors. theta energy: -97.373 Dist. restrs. and SS energy: 1.243 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -1058.070231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.070231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.385844 (E_RNA) where: Base-Base interactions energy: -712.418 where: short stacking energy: -297.779 Base-Backbone interact. energy: -0.607 local terms energy: -347.361357 where: bonds (distance) C4'-P energy: -62.294 bonds (distance) P-C4' energy: -64.249 flat angles C4'-P-C4' energy: -75.989 flat angles P-C4'-P energy: -45.658 tors. eta vs tors. theta energy: -99.171 Dist. restrs. and SS energy: 2.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -1025.750871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.750871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.618605 (E_RNA) where: Base-Base interactions energy: -691.956 where: short stacking energy: -288.554 Base-Backbone interact. energy: 1.920 local terms energy: -336.582651 where: bonds (distance) C4'-P energy: -69.165 bonds (distance) P-C4' energy: -59.313 flat angles C4'-P-C4' energy: -61.143 flat angles P-C4'-P energy: -52.323 tors. eta vs tors. theta energy: -94.639 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -1029.630671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.630671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.068383 (E_RNA) where: Base-Base interactions energy: -707.659 where: short stacking energy: -308.703 Base-Backbone interact. energy: -2.193 local terms energy: -321.216526 where: bonds (distance) C4'-P energy: -62.860 bonds (distance) P-C4' energy: -55.718 flat angles C4'-P-C4' energy: -65.854 flat angles P-C4'-P energy: -47.946 tors. eta vs tors. theta energy: -88.839 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -966.520945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.520945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.155479 (E_RNA) where: Base-Base interactions energy: -657.583 where: short stacking energy: -265.057 Base-Backbone interact. energy: -2.700 local terms energy: -306.872575 where: bonds (distance) C4'-P energy: -59.847 bonds (distance) P-C4' energy: -54.788 flat angles C4'-P-C4' energy: -70.523 flat angles P-C4'-P energy: -45.692 tors. eta vs tors. theta energy: -76.023 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -899.224975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.224975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.095321 (E_RNA) where: Base-Base interactions energy: -610.614 where: short stacking energy: -246.786 Base-Backbone interact. energy: -0.568 local terms energy: -289.913121 where: bonds (distance) C4'-P energy: -49.968 bonds (distance) P-C4' energy: -54.277 flat angles C4'-P-C4' energy: -64.169 flat angles P-C4'-P energy: -41.164 tors. eta vs tors. theta energy: -80.336 Dist. restrs. and SS energy: 1.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -896.024368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.024368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.928780 (E_RNA) where: Base-Base interactions energy: -634.952 where: short stacking energy: -261.053 Base-Backbone interact. energy: -0.130 local terms energy: -261.846929 where: bonds (distance) C4'-P energy: -57.788 bonds (distance) P-C4' energy: -47.315 flat angles C4'-P-C4' energy: -44.213 flat angles P-C4'-P energy: -37.247 tors. eta vs tors. theta energy: -75.284 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -811.053827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.053827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.250321 (E_RNA) where: Base-Base interactions energy: -555.847 where: short stacking energy: -223.821 Base-Backbone interact. energy: 3.529 local terms energy: -259.932100 where: bonds (distance) C4'-P energy: -54.613 bonds (distance) P-C4' energy: -50.394 flat angles C4'-P-C4' energy: -54.701 flat angles P-C4'-P energy: -37.809 tors. eta vs tors. theta energy: -62.415 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -773.852136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.852136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.223537 (E_RNA) where: Base-Base interactions energy: -523.544 where: short stacking energy: -202.334 Base-Backbone interact. energy: -1.997 local terms energy: -249.683148 where: bonds (distance) C4'-P energy: -52.244 bonds (distance) P-C4' energy: -43.213 flat angles C4'-P-C4' energy: -56.767 flat angles P-C4'-P energy: -33.586 tors. eta vs tors. theta energy: -63.873 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -742.679090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.679090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.238054 (E_RNA) where: Base-Base interactions energy: -481.544 where: short stacking energy: -190.545 Base-Backbone interact. energy: 1.072 local terms energy: -262.766001 where: bonds (distance) C4'-P energy: -48.277 bonds (distance) P-C4' energy: -64.500 flat angles C4'-P-C4' energy: -52.661 flat angles P-C4'-P energy: -42.637 tors. eta vs tors. theta energy: -54.691 Dist. restrs. and SS energy: 0.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -1083.471525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.471525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.935122 (E_RNA) where: Base-Base interactions energy: -747.236 where: short stacking energy: -305.397 Base-Backbone interact. energy: -2.601 local terms energy: -334.098697 where: bonds (distance) C4'-P energy: -60.626 bonds (distance) P-C4' energy: -61.397 flat angles C4'-P-C4' energy: -69.552 flat angles P-C4'-P energy: -49.691 tors. eta vs tors. theta energy: -92.833 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -1071.354493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.354493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.816222 (E_RNA) where: Base-Base interactions energy: -736.247 where: short stacking energy: -319.581 Base-Backbone interact. energy: -1.117 local terms energy: -335.451660 where: bonds (distance) C4'-P energy: -64.016 bonds (distance) P-C4' energy: -59.679 flat angles C4'-P-C4' energy: -66.950 flat angles P-C4'-P energy: -49.931 tors. eta vs tors. theta energy: -94.877 Dist. restrs. and SS energy: 1.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -1035.583523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.583523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.034819 (E_RNA) where: Base-Base interactions energy: -701.012 where: short stacking energy: -298.992 Base-Backbone interact. energy: -0.561 local terms energy: -334.461307 where: bonds (distance) C4'-P energy: -65.826 bonds (distance) P-C4' energy: -68.308 flat angles C4'-P-C4' energy: -61.291 flat angles P-C4'-P energy: -49.722 tors. eta vs tors. theta energy: -89.314 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -1036.714823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.714823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.803491 (E_RNA) where: Base-Base interactions energy: -725.351 where: short stacking energy: -298.478 Base-Backbone interact. energy: -1.247 local terms energy: -311.206004 where: bonds (distance) C4'-P energy: -53.634 bonds (distance) P-C4' energy: -57.775 flat angles C4'-P-C4' energy: -70.724 flat angles P-C4'-P energy: -48.814 tors. eta vs tors. theta energy: -80.259 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -974.180254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.180254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.735434 (E_RNA) where: Base-Base interactions energy: -663.092 where: short stacking energy: -281.110 Base-Backbone interact. energy: -0.485 local terms energy: -312.158798 where: bonds (distance) C4'-P energy: -61.954 bonds (distance) P-C4' energy: -51.815 flat angles C4'-P-C4' energy: -69.215 flat angles P-C4'-P energy: -40.223 tors. eta vs tors. theta energy: -88.952 Dist. restrs. and SS energy: 1.555 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -907.306003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.306003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.191457 (E_RNA) where: Base-Base interactions energy: -623.458 where: short stacking energy: -256.469 Base-Backbone interact. energy: -0.729 local terms energy: -284.005252 where: bonds (distance) C4'-P energy: -65.231 bonds (distance) P-C4' energy: -52.793 flat angles C4'-P-C4' energy: -62.128 flat angles P-C4'-P energy: -26.524 tors. eta vs tors. theta energy: -77.329 Dist. restrs. and SS energy: 0.885 (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: 10 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -876.631785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.631785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.259003 (E_RNA) where: Base-Base interactions energy: -624.673 where: short stacking energy: -240.621 Base-Backbone interact. energy: -0.425 local terms energy: -253.160783 where: bonds (distance) C4'-P energy: -47.627 bonds (distance) P-C4' energy: -61.353 flat angles C4'-P-C4' energy: -44.493 flat angles P-C4'-P energy: -31.768 tors. eta vs tors. theta energy: -67.920 Dist. restrs. and SS energy: 1.627 (S_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: 238 Temperature: 1.250000 Total energy: -806.561623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.561623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.894687 (E_RNA) where: Base-Base interactions energy: -547.382 where: short stacking energy: -220.654 Base-Backbone interact. energy: -2.116 local terms energy: -258.396530 where: bonds (distance) C4'-P energy: -50.046 bonds (distance) P-C4' energy: -61.829 flat angles C4'-P-C4' energy: -60.876 flat angles P-C4'-P energy: -30.144 tors. eta vs tors. theta energy: -55.501 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -788.590456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.590456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.265648 (E_RNA) where: Base-Base interactions energy: -536.723 where: short stacking energy: -216.906 Base-Backbone interact. energy: 0.643 local terms energy: -253.186107 where: bonds (distance) C4'-P energy: -55.338 bonds (distance) P-C4' energy: -43.459 flat angles C4'-P-C4' energy: -60.229 flat angles P-C4'-P energy: -43.176 tors. eta vs tors. theta energy: -50.984 Dist. restrs. and SS energy: 0.675 (S_DIST_RNA) chem. 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: -740.276756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.276756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.210788 (E_RNA) where: Base-Base interactions energy: -502.488 where: short stacking energy: -195.119 Base-Backbone interact. energy: -0.755 local terms energy: -237.967336 where: bonds (distance) C4'-P energy: -43.657 bonds (distance) P-C4' energy: -54.390 flat angles C4'-P-C4' energy: -64.037 flat angles P-C4'-P energy: -29.609 tors. eta vs tors. theta energy: -46.275 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -1079.769213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.769213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.024967 (E_RNA) where: Base-Base interactions energy: -733.218 where: short stacking energy: -301.351 Base-Backbone interact. energy: -0.842 local terms energy: -345.964937 where: bonds (distance) C4'-P energy: -67.378 bonds (distance) P-C4' energy: -56.869 flat angles C4'-P-C4' energy: -74.528 flat angles P-C4'-P energy: -56.063 tors. eta vs tors. theta energy: -91.127 Dist. restrs. and SS energy: 0.256 (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: 9 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -1074.217706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.217706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.780397 (E_RNA) where: Base-Base interactions energy: -707.112 where: short stacking energy: -309.185 Base-Backbone interact. energy: -0.623 local terms energy: -367.045432 where: bonds (distance) C4'-P energy: -69.578 bonds (distance) P-C4' energy: -70.588 flat angles C4'-P-C4' energy: -67.864 flat angles P-C4'-P energy: -53.387 tors. eta vs tors. theta energy: -105.629 Dist. restrs. and SS energy: 0.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -1031.473742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.473742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.192798 (E_RNA) where: Base-Base interactions energy: -703.756 where: short stacking energy: -296.577 Base-Backbone interact. energy: -1.483 local terms energy: -326.954053 where: bonds (distance) C4'-P energy: -58.870 bonds (distance) P-C4' energy: -55.315 flat angles C4'-P-C4' energy: -67.363 flat angles P-C4'-P energy: -52.904 tors. eta vs tors. theta energy: -92.503 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -997.100602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.100602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.036143 (E_RNA) where: Base-Base interactions energy: -671.356 where: short stacking energy: -287.673 Base-Backbone interact. energy: -1.712 local terms energy: -324.968437 where: bonds (distance) C4'-P energy: -55.506 bonds (distance) P-C4' energy: -65.103 flat angles C4'-P-C4' energy: -71.827 flat angles P-C4'-P energy: -47.820 tors. eta vs tors. theta energy: -84.712 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -1008.042599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.042599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.464815 (E_RNA) where: Base-Base interactions energy: -697.417 where: short stacking energy: -294.697 Base-Backbone interact. energy: -1.210 local terms energy: -311.837483 where: bonds (distance) C4'-P energy: -57.815 bonds (distance) P-C4' energy: -62.898 flat angles C4'-P-C4' energy: -63.972 flat angles P-C4'-P energy: -38.873 tors. eta vs tors. theta energy: -88.280 Dist. restrs. and SS energy: 2.422 (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: 10 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -877.015055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.015055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.005771 (E_RNA) where: Base-Base interactions energy: -597.128 where: short stacking energy: -236.292 Base-Backbone interact. energy: -2.759 local terms energy: -278.118448 where: bonds (distance) C4'-P energy: -56.099 bonds (distance) P-C4' energy: -54.293 flat angles C4'-P-C4' energy: -51.580 flat angles P-C4'-P energy: -49.222 tors. eta vs tors. theta energy: -66.925 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -907.265922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.265922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.966042 (E_RNA) where: Base-Base interactions energy: -632.638 where: short stacking energy: -251.579 Base-Backbone interact. energy: -1.549 local terms energy: -273.778750 where: bonds (distance) C4'-P energy: -50.282 bonds (distance) P-C4' energy: -55.479 flat angles C4'-P-C4' energy: -56.446 flat angles P-C4'-P energy: -41.470 tors. eta vs tors. theta energy: -70.102 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -781.998434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.998434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.090531 (E_RNA) where: Base-Base interactions energy: -520.358 where: short stacking energy: -231.440 Base-Backbone interact. energy: -0.077 local terms energy: -262.655428 where: bonds (distance) C4'-P energy: -52.406 bonds (distance) P-C4' energy: -48.228 flat angles C4'-P-C4' energy: -69.665 flat angles P-C4'-P energy: -32.497 tors. eta vs tors. theta energy: -59.860 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -793.453466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.453466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.706138 (E_RNA) where: Base-Base interactions energy: -544.048 where: short stacking energy: -198.697 Base-Backbone interact. energy: -1.487 local terms energy: -249.170691 where: bonds (distance) C4'-P energy: -47.064 bonds (distance) P-C4' energy: -59.245 flat angles C4'-P-C4' energy: -55.909 flat angles P-C4'-P energy: -32.550 tors. eta vs tors. theta energy: -54.403 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. 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: -727.279243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.279243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.175139 (E_RNA) where: Base-Base interactions energy: -491.306 where: short stacking energy: -202.213 Base-Backbone interact. energy: 0.237 local terms energy: -237.106818 where: bonds (distance) C4'-P energy: -46.289 bonds (distance) P-C4' energy: -50.085 flat angles C4'-P-C4' energy: -57.957 flat angles P-C4'-P energy: -40.756 tors. eta vs tors. theta energy: -42.019 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -1096.080737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.080737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.844205 (E_RNA) where: Base-Base interactions energy: -746.326 where: short stacking energy: -321.612 Base-Backbone interact. energy: -1.562 local terms energy: -348.956090 where: bonds (distance) C4'-P energy: -71.214 bonds (distance) P-C4' energy: -54.978 flat angles C4'-P-C4' energy: -66.700 flat angles P-C4'-P energy: -52.472 tors. eta vs tors. theta energy: -103.593 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -1060.428127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.428127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.911730 (E_RNA) where: Base-Base interactions energy: -717.205 where: short stacking energy: -307.885 Base-Backbone interact. energy: -2.470 local terms energy: -341.236852 where: bonds (distance) C4'-P energy: -67.063 bonds (distance) P-C4' energy: -68.332 flat angles C4'-P-C4' energy: -68.495 flat angles P-C4'-P energy: -43.178 tors. eta vs tors. theta energy: -94.169 Dist. restrs. and SS energy: 0.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -1061.830052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.830052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.398905 (E_RNA) where: Base-Base interactions energy: -722.558 where: short stacking energy: -310.199 Base-Backbone interact. energy: -2.413 local terms energy: -337.427215 where: bonds (distance) C4'-P energy: -53.581 bonds (distance) P-C4' energy: -58.897 flat angles C4'-P-C4' energy: -75.848 flat angles P-C4'-P energy: -49.769 tors. eta vs tors. theta energy: -99.333 Dist. restrs. and SS energy: 0.569 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -1018.815088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.815088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.496659 (E_RNA) where: Base-Base interactions energy: -698.819 where: short stacking energy: -296.114 Base-Backbone interact. energy: -0.103 local terms energy: -321.574319 where: bonds (distance) C4'-P energy: -57.042 bonds (distance) P-C4' energy: -58.776 flat angles C4'-P-C4' energy: -73.549 flat angles P-C4'-P energy: -48.034 tors. eta vs tors. theta energy: -84.175 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -969.800216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.800216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.786733 (E_RNA) where: Base-Base interactions energy: -654.306 where: short stacking energy: -278.176 Base-Backbone interact. energy: -0.823 local terms energy: -315.656777 where: bonds (distance) C4'-P energy: -65.195 bonds (distance) P-C4' energy: -53.503 flat angles C4'-P-C4' energy: -63.617 flat angles P-C4'-P energy: -44.770 tors. eta vs tors. theta energy: -88.572 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -912.750761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.750761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.376063 (E_RNA) where: Base-Base interactions energy: -651.954 where: short stacking energy: -262.154 Base-Backbone interact. energy: 1.899 local terms energy: -263.320785 where: bonds (distance) C4'-P energy: -42.401 bonds (distance) P-C4' energy: -55.886 flat angles C4'-P-C4' energy: -51.462 flat angles P-C4'-P energy: -32.894 tors. eta vs tors. theta energy: -80.679 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -842.531672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.531672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.704468 (E_RNA) where: Base-Base interactions energy: -557.754 where: short stacking energy: -221.062 Base-Backbone interact. energy: -1.027 local terms energy: -284.923482 where: bonds (distance) C4'-P energy: -65.838 bonds (distance) P-C4' energy: -63.116 flat angles C4'-P-C4' energy: -50.102 flat angles P-C4'-P energy: -48.138 tors. eta vs tors. theta energy: -57.729 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -795.768759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.768759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.552142 (E_RNA) where: Base-Base interactions energy: -554.163 where: short stacking energy: -231.380 Base-Backbone interact. energy: -0.322 local terms energy: -242.067358 where: bonds (distance) C4'-P energy: -42.877 bonds (distance) P-C4' energy: -44.538 flat angles C4'-P-C4' energy: -56.238 flat angles P-C4'-P energy: -32.133 tors. eta vs tors. theta energy: -66.281 Dist. restrs. and SS energy: 0.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -808.653672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.653672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.734166 (E_RNA) where: Base-Base interactions energy: -550.806 where: short stacking energy: -210.910 Base-Backbone interact. energy: -1.208 local terms energy: -257.719726 where: bonds (distance) C4'-P energy: -37.208 bonds (distance) P-C4' energy: -51.434 flat angles C4'-P-C4' energy: -64.641 flat angles P-C4'-P energy: -38.850 tors. eta vs tors. theta energy: -65.587 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -679.541578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.541578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.905700 (E_RNA) where: Base-Base interactions energy: -449.688 where: short stacking energy: -193.922 Base-Backbone interact. energy: -0.731 local terms energy: -237.486608 where: bonds (distance) C4'-P energy: -53.077 bonds (distance) P-C4' energy: -38.091 flat angles C4'-P-C4' energy: -57.387 flat angles P-C4'-P energy: -33.955 tors. eta vs tors. theta energy: -54.978 Dist. restrs. and SS energy: 8.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -1099.052716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.052716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.824023 (E_RNA) where: Base-Base interactions energy: -762.213 where: short stacking energy: -324.016 Base-Backbone interact. energy: -1.468 local terms energy: -336.143871 where: bonds (distance) C4'-P energy: -55.655 bonds (distance) P-C4' energy: -63.693 flat angles C4'-P-C4' energy: -68.090 flat angles P-C4'-P energy: -49.629 tors. eta vs tors. theta energy: -99.077 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -1065.362564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.362564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.317305 (E_RNA) where: Base-Base interactions energy: -722.374 where: short stacking energy: -323.548 Base-Backbone interact. energy: -1.215 local terms energy: -342.728819 where: bonds (distance) C4'-P energy: -59.677 bonds (distance) P-C4' energy: -68.532 flat angles C4'-P-C4' energy: -74.566 flat angles P-C4'-P energy: -43.757 tors. eta vs tors. theta energy: -96.196 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -1036.319984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.319984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.317169 (E_RNA) where: Base-Base interactions energy: -700.110 where: short stacking energy: -301.433 Base-Backbone interact. energy: -1.257 local terms energy: -335.949365 where: bonds (distance) C4'-P energy: -65.481 bonds (distance) P-C4' energy: -59.042 flat angles C4'-P-C4' energy: -67.850 flat angles P-C4'-P energy: -43.377 tors. eta vs tors. theta energy: -100.200 Dist. restrs. and SS energy: 0.997 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -1020.377021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.377021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.520817 (E_RNA) where: Base-Base interactions energy: -709.208 where: short stacking energy: -311.672 Base-Backbone interact. energy: -0.863 local terms energy: -312.449486 where: bonds (distance) C4'-P energy: -53.422 bonds (distance) P-C4' energy: -61.324 flat angles C4'-P-C4' energy: -62.019 flat angles P-C4'-P energy: -49.856 tors. eta vs tors. theta energy: -85.828 Dist. restrs. and SS energy: 2.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -981.401754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.401754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.176214 (E_RNA) where: Base-Base interactions energy: -682.680 where: short stacking energy: -289.295 Base-Backbone interact. energy: 1.956 local terms energy: -302.452532 where: bonds (distance) C4'-P energy: -59.810 bonds (distance) P-C4' energy: -60.995 flat angles C4'-P-C4' energy: -54.366 flat angles P-C4'-P energy: -46.062 tors. eta vs tors. theta energy: -81.220 Dist. restrs. and SS energy: 1.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -918.950124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.950124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.717029 (E_RNA) where: Base-Base interactions energy: -628.633 where: short stacking energy: -257.791 Base-Backbone interact. energy: 0.321 local terms energy: -291.405224 where: bonds (distance) C4'-P energy: -61.796 bonds (distance) P-C4' energy: -62.080 flat angles C4'-P-C4' energy: -64.899 flat angles P-C4'-P energy: -32.806 tors. eta vs tors. theta energy: -69.825 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -838.280781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.280781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.126035 (E_RNA) where: Base-Base interactions energy: -567.963 where: short stacking energy: -214.537 Base-Backbone interact. energy: -0.921 local terms energy: -270.241329 where: bonds (distance) C4'-P energy: -53.560 bonds (distance) P-C4' energy: -63.075 flat angles C4'-P-C4' energy: -61.280 flat angles P-C4'-P energy: -36.185 tors. eta vs tors. theta energy: -56.142 Dist. restrs. and SS energy: 0.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -853.873491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.873491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.572695 (E_RNA) where: Base-Base interactions energy: -568.786 where: short stacking energy: -222.826 Base-Backbone interact. energy: -1.692 local terms energy: -284.094655 where: bonds (distance) C4'-P energy: -54.206 bonds (distance) P-C4' energy: -58.179 flat angles C4'-P-C4' energy: -54.281 flat angles P-C4'-P energy: -45.477 tors. eta vs tors. theta energy: -71.952 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -782.992634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.992634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.245800 (E_RNA) where: Base-Base interactions energy: -540.015 where: short stacking energy: -221.395 Base-Backbone interact. energy: -1.256 local terms energy: -241.974498 where: bonds (distance) C4'-P energy: -44.637 bonds (distance) P-C4' energy: -56.517 flat angles C4'-P-C4' energy: -60.697 flat angles P-C4'-P energy: -16.008 tors. eta vs tors. theta energy: -64.114 Dist. restrs. and SS energy: 0.253 (S_DIST_RNA) chem. 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: -702.886737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.886737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.941286 (E_RNA) where: Base-Base interactions energy: -491.985 where: short stacking energy: -192.734 Base-Backbone interact. energy: -0.782 local terms energy: -211.174386 where: bonds (distance) C4'-P energy: -30.343 bonds (distance) P-C4' energy: -55.339 flat angles C4'-P-C4' energy: -32.962 flat angles P-C4'-P energy: -29.721 tors. eta vs tors. theta energy: -62.809 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -1113.752640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.752640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.284597 (E_RNA) where: Base-Base interactions energy: -764.182 where: short stacking energy: -314.364 Base-Backbone interact. energy: -1.907 local terms energy: -348.195854 where: bonds (distance) C4'-P energy: -63.435 bonds (distance) P-C4' energy: -58.081 flat angles C4'-P-C4' energy: -74.917 flat angles P-C4'-P energy: -52.396 tors. eta vs tors. theta energy: -99.367 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -1078.085819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.085819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.518127 (E_RNA) where: Base-Base interactions energy: -744.027 where: short stacking energy: -312.734 Base-Backbone interact. energy: -1.056 local terms energy: -334.435450 where: bonds (distance) C4'-P energy: -56.226 bonds (distance) P-C4' energy: -59.968 flat angles C4'-P-C4' energy: -76.989 flat angles P-C4'-P energy: -48.792 tors. eta vs tors. theta energy: -92.460 Dist. restrs. and SS energy: 1.432 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -1052.516514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.516514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.868812 (E_RNA) where: Base-Base interactions energy: -724.135 where: short stacking energy: -288.547 Base-Backbone interact. energy: -2.923 local terms energy: -326.810058 where: bonds (distance) C4'-P energy: -66.264 bonds (distance) P-C4' energy: -57.989 flat angles C4'-P-C4' energy: -67.964 flat angles P-C4'-P energy: -44.056 tors. eta vs tors. theta energy: -90.537 Dist. restrs. and SS energy: 1.352 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -1017.313402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.313402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.512474 (E_RNA) where: Base-Base interactions energy: -698.591 where: short stacking energy: -300.756 Base-Backbone interact. energy: -0.995 local terms energy: -318.927046 where: bonds (distance) C4'-P energy: -57.525 bonds (distance) P-C4' energy: -54.991 flat angles C4'-P-C4' energy: -67.904 flat angles P-C4'-P energy: -47.608 tors. eta vs tors. theta energy: -90.900 Dist. restrs. and SS energy: 1.199 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -964.704386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.704386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.929299 (E_RNA) where: Base-Base interactions energy: -660.053 where: short stacking energy: -274.050 Base-Backbone interact. energy: -0.727 local terms energy: -306.149702 where: bonds (distance) C4'-P energy: -51.511 bonds (distance) P-C4' energy: -62.702 flat angles C4'-P-C4' energy: -59.777 flat angles P-C4'-P energy: -50.472 tors. eta vs tors. theta energy: -81.688 Dist. restrs. and SS energy: 2.225 (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: 10 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -923.364345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.364345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.825698 (E_RNA) where: Base-Base interactions energy: -644.154 where: short stacking energy: -242.240 Base-Backbone interact. energy: -1.413 local terms energy: -278.259280 where: bonds (distance) C4'-P energy: -44.006 bonds (distance) P-C4' energy: -60.511 flat angles C4'-P-C4' energy: -55.067 flat angles P-C4'-P energy: -42.631 tors. eta vs tors. theta energy: -76.044 Dist. restrs. and SS energy: 0.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -853.052264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.052264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.529195 (E_RNA) where: Base-Base interactions energy: -579.286 where: short stacking energy: -232.871 Base-Backbone interact. energy: -2.102 local terms energy: -273.140680 where: bonds (distance) C4'-P energy: -48.491 bonds (distance) P-C4' energy: -56.898 flat angles C4'-P-C4' energy: -64.180 flat angles P-C4'-P energy: -37.037 tors. eta vs tors. theta energy: -66.534 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -868.165538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.165538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.533574 (E_RNA) where: Base-Base interactions energy: -588.160 where: short stacking energy: -237.881 Base-Backbone interact. energy: 0.328 local terms energy: -281.701392 where: bonds (distance) C4'-P energy: -55.821 bonds (distance) P-C4' energy: -55.577 flat angles C4'-P-C4' energy: -60.425 flat angles P-C4'-P energy: -35.968 tors. eta vs tors. theta energy: -73.910 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -771.949850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.949850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.461135 (E_RNA) where: Base-Base interactions energy: -523.625 where: short stacking energy: -217.321 Base-Backbone interact. energy: 1.897 local terms energy: -250.733049 where: bonds (distance) C4'-P energy: -63.117 bonds (distance) P-C4' energy: -50.383 flat angles C4'-P-C4' energy: -32.457 flat angles P-C4'-P energy: -41.956 tors. eta vs tors. theta energy: -62.821 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -719.549171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.549171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.371630 (E_RNA) where: Base-Base interactions energy: -491.499 where: short stacking energy: -186.257 Base-Backbone interact. energy: -1.450 local terms energy: -227.422631 where: bonds (distance) C4'-P energy: -38.279 bonds (distance) P-C4' energy: -51.697 flat angles C4'-P-C4' energy: -46.567 flat angles P-C4'-P energy: -44.264 tors. eta vs tors. theta energy: -46.615 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -1097.086984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.086984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.134194 (E_RNA) where: Base-Base interactions energy: -750.636 where: short stacking energy: -305.902 Base-Backbone interact. energy: -0.506 local terms energy: -346.992148 where: bonds (distance) C4'-P energy: -61.948 bonds (distance) P-C4' energy: -67.811 flat angles C4'-P-C4' energy: -66.748 flat angles P-C4'-P energy: -52.521 tors. eta vs tors. theta energy: -97.964 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -1079.498294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.498294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.884989 (E_RNA) where: Base-Base interactions energy: -737.633 where: short stacking energy: -310.943 Base-Backbone interact. energy: -2.317 local terms energy: -340.934925 where: bonds (distance) C4'-P energy: -60.018 bonds (distance) P-C4' energy: -57.245 flat angles C4'-P-C4' energy: -80.382 flat angles P-C4'-P energy: -50.455 tors. eta vs tors. theta energy: -92.835 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -1066.844669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.844669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.389989 (E_RNA) where: Base-Base interactions energy: -742.313 where: short stacking energy: -295.624 Base-Backbone interact. energy: -5.010 local terms energy: -320.066345 where: bonds (distance) C4'-P energy: -56.146 bonds (distance) P-C4' energy: -60.374 flat angles C4'-P-C4' energy: -66.592 flat angles P-C4'-P energy: -45.438 tors. eta vs tors. theta energy: -91.516 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -978.043176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.043176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.575790 (E_RNA) where: Base-Base interactions energy: -667.325 where: short stacking energy: -284.337 Base-Backbone interact. energy: -1.140 local terms energy: -312.110259 where: bonds (distance) C4'-P energy: -56.253 bonds (distance) P-C4' energy: -55.672 flat angles C4'-P-C4' energy: -69.326 flat angles P-C4'-P energy: -42.275 tors. eta vs tors. theta energy: -88.585 Dist. restrs. and SS energy: 2.533 (S_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: -940.555390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.555390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.415619 (E_RNA) where: Base-Base interactions energy: -633.599 where: short stacking energy: -264.399 Base-Backbone interact. energy: 1.020 local terms energy: -308.836626 where: bonds (distance) C4'-P energy: -59.474 bonds (distance) P-C4' energy: -60.584 flat angles C4'-P-C4' energy: -64.716 flat angles P-C4'-P energy: -45.000 tors. eta vs tors. theta energy: -79.062 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -899.613647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.613647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.156152 (E_RNA) where: Base-Base interactions energy: -617.381 where: short stacking energy: -250.517 Base-Backbone interact. energy: 0.247 local terms energy: -283.021780 where: bonds (distance) C4'-P energy: -55.247 bonds (distance) P-C4' energy: -44.566 flat angles C4'-P-C4' energy: -64.695 flat angles P-C4'-P energy: -48.871 tors. eta vs tors. theta energy: -69.643 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -873.455196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.455196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.455457 (E_RNA) where: Base-Base interactions energy: -590.487 where: short stacking energy: -255.555 Base-Backbone interact. energy: -1.112 local terms energy: -282.856732 where: bonds (distance) C4'-P energy: -63.214 bonds (distance) P-C4' energy: -58.499 flat angles C4'-P-C4' energy: -58.553 flat angles P-C4'-P energy: -37.391 tors. eta vs tors. theta energy: -65.201 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -836.078063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.078063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.456240 (E_RNA) where: Base-Base interactions energy: -564.663 where: short stacking energy: -232.737 Base-Backbone interact. energy: 1.381 local terms energy: -276.174776 where: bonds (distance) C4'-P energy: -43.355 bonds (distance) P-C4' energy: -56.459 flat angles C4'-P-C4' energy: -58.380 flat angles P-C4'-P energy: -44.510 tors. eta vs tors. theta energy: -73.471 Dist. restrs. and SS energy: 3.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -745.544655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.544655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.574780 (E_RNA) where: Base-Base interactions energy: -503.185 where: short stacking energy: -208.985 Base-Backbone interact. energy: -1.271 local terms energy: -242.118358 where: bonds (distance) C4'-P energy: -50.796 bonds (distance) P-C4' energy: -57.692 flat angles C4'-P-C4' energy: -36.533 flat angles P-C4'-P energy: -39.874 tors. eta vs tors. theta energy: -57.223 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -773.767016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.767016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.639707 (E_RNA) where: Base-Base interactions energy: -518.033 where: short stacking energy: -216.902 Base-Backbone interact. energy: -1.290 local terms energy: -255.315987 where: bonds (distance) C4'-P energy: -49.889 bonds (distance) P-C4' energy: -55.705 flat angles C4'-P-C4' energy: -57.236 flat angles P-C4'-P energy: -44.311 tors. eta vs tors. theta energy: -48.174 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -1101.114053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.114053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.233480 (E_RNA) where: Base-Base interactions energy: -771.879 where: short stacking energy: -321.159 Base-Backbone interact. energy: -1.751 local terms energy: -328.603387 where: bonds (distance) C4'-P energy: -49.263 bonds (distance) P-C4' energy: -64.756 flat angles C4'-P-C4' energy: -67.308 flat angles P-C4'-P energy: -51.462 tors. eta vs tors. theta energy: -95.814 Dist. restrs. and SS energy: 1.119 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -1063.037695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.037695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.027116 (E_RNA) where: Base-Base interactions energy: -727.343 where: short stacking energy: -310.479 Base-Backbone interact. energy: 0.066 local terms energy: -337.749775 where: bonds (distance) C4'-P energy: -63.267 bonds (distance) P-C4' energy: -55.465 flat angles C4'-P-C4' energy: -68.991 flat angles P-C4'-P energy: -52.902 tors. eta vs tors. theta energy: -97.124 Dist. restrs. and SS energy: 1.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -1035.764705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.764705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.619770 (E_RNA) where: Base-Base interactions energy: -728.257 where: short stacking energy: -306.339 Base-Backbone interact. energy: -0.856 local terms energy: -307.506879 where: bonds (distance) C4'-P energy: -54.752 bonds (distance) P-C4' energy: -55.025 flat angles C4'-P-C4' energy: -68.667 flat angles P-C4'-P energy: -38.888 tors. eta vs tors. theta energy: -90.175 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -965.865150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.865150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.656465 (E_RNA) where: Base-Base interactions energy: -668.341 where: short stacking energy: -279.317 Base-Backbone interact. energy: -0.874 local terms energy: -297.442175 where: bonds (distance) C4'-P energy: -53.263 bonds (distance) P-C4' energy: -53.716 flat angles C4'-P-C4' energy: -67.623 flat angles P-C4'-P energy: -38.476 tors. eta vs tors. theta energy: -84.364 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -954.131292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.131292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.177972 (E_RNA) where: Base-Base interactions energy: -643.155 where: short stacking energy: -273.076 Base-Backbone interact. energy: -0.582 local terms energy: -311.440779 where: bonds (distance) C4'-P energy: -57.245 bonds (distance) P-C4' energy: -60.118 flat angles C4'-P-C4' energy: -66.466 flat angles P-C4'-P energy: -48.248 tors. eta vs tors. theta energy: -79.363 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -914.069627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.069627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.911864 (E_RNA) where: Base-Base interactions energy: -614.012 where: short stacking energy: -255.603 Base-Backbone interact. energy: -0.611 local terms energy: -300.288940 where: bonds (distance) C4'-P energy: -63.614 bonds (distance) P-C4' energy: -51.475 flat angles C4'-P-C4' energy: -63.810 flat angles P-C4'-P energy: -43.372 tors. eta vs tors. theta energy: -78.018 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -855.272277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.272277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.498057 (E_RNA) where: Base-Base interactions energy: -597.986 where: short stacking energy: -253.580 Base-Backbone interact. energy: 0.003 local terms energy: -258.515489 where: bonds (distance) C4'-P energy: -48.884 bonds (distance) P-C4' energy: -53.760 flat angles C4'-P-C4' energy: -48.173 flat angles P-C4'-P energy: -44.385 tors. eta vs tors. theta energy: -63.313 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -849.231878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.231878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.978525 (E_RNA) where: Base-Base interactions energy: -562.941 where: short stacking energy: -240.307 Base-Backbone interact. energy: -1.672 local terms energy: -285.364934 where: bonds (distance) C4'-P energy: -43.132 bonds (distance) P-C4' energy: -64.683 flat angles C4'-P-C4' energy: -55.408 flat angles P-C4'-P energy: -42.928 tors. eta vs tors. theta energy: -79.214 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -756.724601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.724601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.689967 (E_RNA) where: Base-Base interactions energy: -506.343 where: short stacking energy: -206.859 Base-Backbone interact. energy: -0.815 local terms energy: -250.531341 where: bonds (distance) C4'-P energy: -46.970 bonds (distance) P-C4' energy: -61.173 flat angles C4'-P-C4' energy: -64.064 flat angles P-C4'-P energy: -26.983 tors. eta vs tors. theta energy: -51.341 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -781.888917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.888917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.003951 (E_RNA) where: Base-Base interactions energy: -531.039 where: short stacking energy: -213.296 Base-Backbone interact. energy: -0.182 local terms energy: -252.782972 where: bonds (distance) C4'-P energy: -39.623 bonds (distance) P-C4' energy: -62.061 flat angles C4'-P-C4' energy: -60.428 flat angles P-C4'-P energy: -36.325 tors. eta vs tors. theta energy: -54.346 Dist. restrs. and SS energy: 2.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -1106.761698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.761698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.708693 (E_RNA) where: Base-Base interactions energy: -751.036 where: short stacking energy: -317.276 Base-Backbone interact. energy: -4.792 local terms energy: -351.880535 where: bonds (distance) C4'-P energy: -56.538 bonds (distance) P-C4' energy: -65.879 flat angles C4'-P-C4' energy: -75.739 flat angles P-C4'-P energy: -52.356 tors. eta vs tors. theta energy: -101.368 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -1066.836428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.836428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.420039 (E_RNA) where: Base-Base interactions energy: -727.435 where: short stacking energy: -315.878 Base-Backbone interact. energy: -1.853 local terms energy: -339.131862 where: bonds (distance) C4'-P energy: -60.586 bonds (distance) P-C4' energy: -61.183 flat angles C4'-P-C4' energy: -68.790 flat angles P-C4'-P energy: -49.298 tors. eta vs tors. theta energy: -99.275 Dist. restrs. and SS energy: 1.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -1060.802786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.802786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.634647 (E_RNA) where: Base-Base interactions energy: -738.577 where: short stacking energy: -293.366 Base-Backbone interact. energy: -1.498 local terms energy: -321.558995 where: bonds (distance) C4'-P energy: -54.737 bonds (distance) P-C4' energy: -59.562 flat angles C4'-P-C4' energy: -74.028 flat angles P-C4'-P energy: -44.160 tors. eta vs tors. theta energy: -89.072 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -975.260207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.260207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.006704 (E_RNA) where: Base-Base interactions energy: -670.155 where: short stacking energy: -289.829 Base-Backbone interact. energy: -0.628 local terms energy: -305.223589 where: bonds (distance) C4'-P energy: -64.729 bonds (distance) P-C4' energy: -57.894 flat angles C4'-P-C4' energy: -66.953 flat angles P-C4'-P energy: -37.112 tors. eta vs tors. theta energy: -78.536 Dist. restrs. and SS energy: 0.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -1001.094978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.094978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.749787 (E_RNA) where: Base-Base interactions energy: -703.703 where: short stacking energy: -279.834 Base-Backbone interact. energy: -0.888 local terms energy: -298.158635 where: bonds (distance) C4'-P energy: -59.519 bonds (distance) P-C4' energy: -55.017 flat angles C4'-P-C4' energy: -48.791 flat angles P-C4'-P energy: -41.164 tors. eta vs tors. theta energy: -93.668 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -926.344345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.344345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.960479 (E_RNA) where: Base-Base interactions energy: -636.526 where: short stacking energy: -261.865 Base-Backbone interact. energy: -2.178 local terms energy: -288.255891 where: bonds (distance) C4'-P energy: -66.700 bonds (distance) P-C4' energy: -48.763 flat angles C4'-P-C4' energy: -69.588 flat angles P-C4'-P energy: -32.117 tors. eta vs tors. theta energy: -71.088 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -905.008961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.008961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -906.696648 (E_RNA) where: Base-Base interactions energy: -619.547 where: short stacking energy: -240.344 Base-Backbone interact. energy: -1.915 local terms energy: -285.234176 where: bonds (distance) C4'-P energy: -57.208 bonds (distance) P-C4' energy: -57.297 flat angles C4'-P-C4' energy: -57.045 flat angles P-C4'-P energy: -41.343 tors. eta vs tors. theta energy: -72.341 Dist. restrs. and SS energy: 1.688 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -843.669072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.669072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.906814 (E_RNA) where: Base-Base interactions energy: -581.113 where: short stacking energy: -216.163 Base-Backbone interact. energy: -0.923 local terms energy: -262.871295 where: bonds (distance) C4'-P energy: -52.199 bonds (distance) P-C4' energy: -47.750 flat angles C4'-P-C4' energy: -48.849 flat angles P-C4'-P energy: -41.744 tors. eta vs tors. theta energy: -72.330 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -805.372894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.372894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.280502 (E_RNA) where: Base-Base interactions energy: -551.167 where: short stacking energy: -218.672 Base-Backbone interact. energy: 2.356 local terms energy: -261.469890 where: bonds (distance) C4'-P energy: -60.705 bonds (distance) P-C4' energy: -53.192 flat angles C4'-P-C4' energy: -55.009 flat angles P-C4'-P energy: -38.566 tors. eta vs tors. theta energy: -53.997 Dist. restrs. and SS energy: 4.908 (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: 245 Temperature: 1.350000 Total energy: -768.848360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.848360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.298803 (E_RNA) where: Base-Base interactions energy: -520.261 where: short stacking energy: -207.882 Base-Backbone interact. energy: -2.347 local terms energy: -247.691013 where: bonds (distance) C4'-P energy: -39.973 bonds (distance) P-C4' energy: -58.001 flat angles C4'-P-C4' energy: -57.734 flat angles P-C4'-P energy: -37.411 tors. eta vs tors. theta energy: -54.571 Dist. restrs. and SS energy: 1.450 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -1112.110024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.110024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.372290 (E_RNA) where: Base-Base interactions energy: -759.503 where: short stacking energy: -303.960 Base-Backbone interact. energy: -1.110 local terms energy: -352.759357 where: bonds (distance) C4'-P energy: -66.700 bonds (distance) P-C4' energy: -66.594 flat angles C4'-P-C4' energy: -78.011 flat angles P-C4'-P energy: -50.595 tors. eta vs tors. theta energy: -90.860 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -1088.404772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.404772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.428035 (E_RNA) where: Base-Base interactions energy: -766.512 where: short stacking energy: -304.132 Base-Backbone interact. energy: 2.921 local terms energy: -325.837054 where: bonds (distance) C4'-P energy: -49.935 bonds (distance) P-C4' energy: -61.273 flat angles C4'-P-C4' energy: -76.391 flat angles P-C4'-P energy: -44.436 tors. eta vs tors. theta energy: -93.802 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -1054.028481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.028481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.461841 (E_RNA) where: Base-Base interactions energy: -729.056 where: short stacking energy: -292.453 Base-Backbone interact. energy: -0.775 local terms energy: -325.631438 where: bonds (distance) C4'-P energy: -61.939 bonds (distance) P-C4' energy: -62.077 flat angles C4'-P-C4' energy: -67.031 flat angles P-C4'-P energy: -43.183 tors. eta vs tors. theta energy: -91.402 Dist. restrs. and SS energy: 1.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -973.172951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.172951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.730276 (E_RNA) where: Base-Base interactions energy: -664.071 where: short stacking energy: -272.417 Base-Backbone interact. energy: -0.402 local terms energy: -309.257483 where: bonds (distance) C4'-P energy: -54.626 bonds (distance) P-C4' energy: -50.619 flat angles C4'-P-C4' energy: -70.184 flat angles P-C4'-P energy: -48.644 tors. eta vs tors. theta energy: -85.185 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -943.327681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.327681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.482914 (E_RNA) where: Base-Base interactions energy: -650.305 where: short stacking energy: -261.381 Base-Backbone interact. energy: -0.799 local terms energy: -293.378448 where: bonds (distance) C4'-P energy: -58.067 bonds (distance) P-C4' energy: -45.918 flat angles C4'-P-C4' energy: -68.980 flat angles P-C4'-P energy: -37.467 tors. eta vs tors. theta energy: -82.947 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -948.328236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.328236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.922804 (E_RNA) where: Base-Base interactions energy: -654.709 where: short stacking energy: -260.719 Base-Backbone interact. energy: -0.145 local terms energy: -295.069231 where: bonds (distance) C4'-P energy: -46.739 bonds (distance) P-C4' energy: -56.115 flat angles C4'-P-C4' energy: -63.651 flat angles P-C4'-P energy: -45.088 tors. eta vs tors. theta energy: -83.476 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -885.451914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.451914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.095899 (E_RNA) where: Base-Base interactions energy: -611.851 where: short stacking energy: -256.868 Base-Backbone interact. energy: -1.284 local terms energy: -273.960036 where: bonds (distance) C4'-P energy: -44.421 bonds (distance) P-C4' energy: -57.114 flat angles C4'-P-C4' energy: -58.890 flat angles P-C4'-P energy: -44.117 tors. eta vs tors. theta energy: -69.418 Dist. restrs. and SS energy: 1.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -824.112820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.112820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.776556 (E_RNA) where: Base-Base interactions energy: -570.652 where: short stacking energy: -233.136 Base-Backbone interact. energy: -1.220 local terms energy: -252.903890 where: bonds (distance) C4'-P energy: -50.491 bonds (distance) P-C4' energy: -51.608 flat angles C4'-P-C4' energy: -58.361 flat angles P-C4'-P energy: -25.258 tors. eta vs tors. theta energy: -67.186 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -798.999124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.999124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.622295 (E_RNA) where: Base-Base interactions energy: -564.944 where: short stacking energy: -225.596 Base-Backbone interact. energy: 1.972 local terms energy: -236.649586 where: bonds (distance) C4'-P energy: -51.358 bonds (distance) P-C4' energy: -47.248 flat angles C4'-P-C4' energy: -55.280 flat angles P-C4'-P energy: -23.295 tors. eta vs tors. theta energy: -59.469 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -763.471219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.471219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.494023 (E_RNA) where: Base-Base interactions energy: -537.826 where: short stacking energy: -207.073 Base-Backbone interact. energy: 0.485 local terms energy: -227.153387 where: bonds (distance) C4'-P energy: -42.977 bonds (distance) P-C4' energy: -41.548 flat angles C4'-P-C4' energy: -56.279 flat angles P-C4'-P energy: -35.470 tors. eta vs tors. theta energy: -50.879 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -1094.817306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.817306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.555639 (E_RNA) where: Base-Base interactions energy: -736.632 where: short stacking energy: -320.473 Base-Backbone interact. energy: -3.777 local terms energy: -356.146326 where: bonds (distance) C4'-P energy: -64.346 bonds (distance) P-C4' energy: -67.668 flat angles C4'-P-C4' energy: -77.324 flat angles P-C4'-P energy: -49.392 tors. eta vs tors. theta energy: -97.417 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -1097.788625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.788625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.551431 (E_RNA) where: Base-Base interactions energy: -750.099 where: short stacking energy: -304.926 Base-Backbone interact. energy: -0.624 local terms energy: -347.829269 where: bonds (distance) C4'-P energy: -58.565 bonds (distance) P-C4' energy: -67.844 flat angles C4'-P-C4' energy: -71.142 flat angles P-C4'-P energy: -50.146 tors. eta vs tors. theta energy: -100.132 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -1065.726173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.726173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.751859 (E_RNA) where: Base-Base interactions energy: -729.273 where: short stacking energy: -293.797 Base-Backbone interact. energy: -2.032 local terms energy: -335.447238 where: bonds (distance) C4'-P energy: -57.179 bonds (distance) P-C4' energy: -65.368 flat angles C4'-P-C4' energy: -75.275 flat angles P-C4'-P energy: -47.918 tors. eta vs tors. theta energy: -89.707 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -1022.730540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.730540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.338508 (E_RNA) where: Base-Base interactions energy: -705.356 where: short stacking energy: -288.868 Base-Backbone interact. energy: 0.141 local terms energy: -319.123646 where: bonds (distance) C4'-P energy: -67.147 bonds (distance) P-C4' energy: -62.005 flat angles C4'-P-C4' energy: -57.693 flat angles P-C4'-P energy: -43.647 tors. eta vs tors. theta energy: -88.632 Dist. restrs. and SS energy: 1.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -942.694763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.694763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.623059 (E_RNA) where: Base-Base interactions energy: -647.412 where: short stacking energy: -264.184 Base-Backbone interact. energy: -1.890 local terms energy: -294.321289 where: bonds (distance) C4'-P energy: -51.045 bonds (distance) P-C4' energy: -64.071 flat angles C4'-P-C4' energy: -68.751 flat angles P-C4'-P energy: -34.990 tors. eta vs tors. theta energy: -75.464 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -940.846169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.846169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.575313 (E_RNA) where: Base-Base interactions energy: -648.025 where: short stacking energy: -252.883 Base-Backbone interact. energy: -1.447 local terms energy: -293.102549 where: bonds (distance) C4'-P energy: -57.384 bonds (distance) P-C4' energy: -60.039 flat angles C4'-P-C4' energy: -62.288 flat angles P-C4'-P energy: -31.953 tors. eta vs tors. theta energy: -81.438 Dist. restrs. and SS energy: 1.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -845.226939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.226939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.820207 (E_RNA) where: Base-Base interactions energy: -589.881 where: short stacking energy: -238.761 Base-Backbone interact. energy: 0.614 local terms energy: -256.553714 where: bonds (distance) C4'-P energy: -45.005 bonds (distance) P-C4' energy: -52.960 flat angles C4'-P-C4' energy: -60.075 flat angles P-C4'-P energy: -33.774 tors. eta vs tors. theta energy: -64.740 Dist. restrs. and SS energy: 0.593 (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: 2 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -802.239563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.239563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.070460 (E_RNA) where: Base-Base interactions energy: -544.282 where: short stacking energy: -214.226 Base-Backbone interact. energy: 1.740 local terms energy: -260.528065 where: bonds (distance) C4'-P energy: -54.568 bonds (distance) P-C4' energy: -52.378 flat angles C4'-P-C4' energy: -47.912 flat angles P-C4'-P energy: -44.303 tors. eta vs tors. theta energy: -61.366 Dist. restrs. and SS energy: 0.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -796.677124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.677124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.331018 (E_RNA) where: Base-Base interactions energy: -542.577 where: short stacking energy: -238.456 Base-Backbone interact. energy: -0.819 local terms energy: -253.934965 where: bonds (distance) C4'-P energy: -46.872 bonds (distance) P-C4' energy: -50.213 flat angles C4'-P-C4' energy: -62.933 flat angles P-C4'-P energy: -30.709 tors. eta vs tors. theta energy: -63.208 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -754.922042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.922042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.284430 (E_RNA) where: Base-Base interactions energy: -510.854 where: short stacking energy: -201.510 Base-Backbone interact. energy: -0.464 local terms energy: -245.966131 where: bonds (distance) C4'-P energy: -41.480 bonds (distance) P-C4' energy: -63.381 flat angles C4'-P-C4' energy: -56.136 flat angles P-C4'-P energy: -31.427 tors. eta vs tors. theta energy: -53.542 Dist. restrs. and SS energy: 2.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -1119.362025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.362025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.166639 (E_RNA) where: Base-Base interactions energy: -774.066 where: short stacking energy: -332.203 Base-Backbone interact. energy: -2.382 local terms energy: -343.718749 where: bonds (distance) C4'-P energy: -61.864 bonds (distance) P-C4' energy: -62.346 flat angles C4'-P-C4' energy: -74.958 flat angles P-C4'-P energy: -43.647 tors. eta vs tors. theta energy: -100.904 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -1074.619343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.619343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.900216 (E_RNA) where: Base-Base interactions energy: -726.455 where: short stacking energy: -304.016 Base-Backbone interact. energy: -1.210 local terms energy: -348.235127 where: bonds (distance) C4'-P energy: -61.538 bonds (distance) P-C4' energy: -62.709 flat angles C4'-P-C4' energy: -72.137 flat angles P-C4'-P energy: -49.670 tors. eta vs tors. theta energy: -102.182 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -1038.388880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.388880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.873059 (E_RNA) where: Base-Base interactions energy: -731.429 where: short stacking energy: -298.004 Base-Backbone interact. energy: -1.146 local terms energy: -306.297612 where: bonds (distance) C4'-P energy: -55.140 bonds (distance) P-C4' energy: -56.022 flat angles C4'-P-C4' energy: -68.580 flat angles P-C4'-P energy: -41.983 tors. eta vs tors. theta energy: -84.572 Dist. restrs. and SS energy: 0.484 (S_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: 248 Temperature: 1.050000 Total energy: -1006.683299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.683299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.255830 (E_RNA) where: Base-Base interactions energy: -691.710 where: short stacking energy: -284.750 Base-Backbone interact. energy: -0.549 local terms energy: -315.997050 where: bonds (distance) C4'-P energy: -62.636 bonds (distance) P-C4' energy: -68.043 flat angles C4'-P-C4' energy: -60.002 flat angles P-C4'-P energy: -37.179 tors. eta vs tors. theta energy: -88.138 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -978.711848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.711848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.783823 (E_RNA) where: Base-Base interactions energy: -666.689 where: short stacking energy: -263.677 Base-Backbone interact. energy: -2.127 local terms energy: -310.967497 where: bonds (distance) C4'-P energy: -53.985 bonds (distance) P-C4' energy: -60.028 flat angles C4'-P-C4' energy: -68.981 flat angles P-C4'-P energy: -47.474 tors. eta vs tors. theta energy: -80.500 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -905.757415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.757415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.785478 (E_RNA) where: Base-Base interactions energy: -616.854 where: short stacking energy: -255.704 Base-Backbone interact. energy: 0.324 local terms energy: -291.255645 where: bonds (distance) C4'-P energy: -61.595 bonds (distance) P-C4' energy: -58.619 flat angles C4'-P-C4' energy: -59.147 flat angles P-C4'-P energy: -42.121 tors. eta vs tors. theta energy: -69.773 Dist. restrs. and SS energy: 2.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -871.465283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.465283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.588738 (E_RNA) where: Base-Base interactions energy: -582.241 where: short stacking energy: -237.623 Base-Backbone interact. energy: 0.307 local terms energy: -290.655143 where: bonds (distance) C4'-P energy: -50.150 bonds (distance) P-C4' energy: -64.914 flat angles C4'-P-C4' energy: -54.875 flat angles P-C4'-P energy: -45.086 tors. eta vs tors. theta energy: -75.630 Dist. restrs. and SS energy: 1.123 (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: 2 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -776.197516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.197516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.084925 (E_RNA) where: Base-Base interactions energy: -533.268 where: short stacking energy: -217.091 Base-Backbone interact. energy: -0.272 local terms energy: -243.545188 where: bonds (distance) C4'-P energy: -56.948 bonds (distance) P-C4' energy: -49.615 flat angles C4'-P-C4' energy: -64.611 flat angles P-C4'-P energy: -27.769 tors. eta vs tors. theta energy: -44.601 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -742.326063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.326063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.589659 (E_RNA) where: Base-Base interactions energy: -512.247 where: short stacking energy: -208.345 Base-Backbone interact. energy: -2.813 local terms energy: -228.529515 where: bonds (distance) C4'-P energy: -49.809 bonds (distance) P-C4' energy: -39.501 flat angles C4'-P-C4' energy: -50.673 flat angles P-C4'-P energy: -31.569 tors. eta vs tors. theta energy: -56.977 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -731.751639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.751639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.389845 (E_RNA) where: Base-Base interactions energy: -503.464 where: short stacking energy: -199.250 Base-Backbone interact. energy: -1.349 local terms energy: -227.576559 where: bonds (distance) C4'-P energy: -40.835 bonds (distance) P-C4' energy: -54.607 flat angles C4'-P-C4' energy: -50.795 flat angles P-C4'-P energy: -37.996 tors. eta vs tors. theta energy: -43.343 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -1109.706577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.706577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.645578 (E_RNA) where: Base-Base interactions energy: -761.914 where: short stacking energy: -321.455 Base-Backbone interact. energy: -2.935 local terms energy: -345.796560 where: bonds (distance) C4'-P energy: -66.202 bonds (distance) P-C4' energy: -67.898 flat angles C4'-P-C4' energy: -74.303 flat angles P-C4'-P energy: -41.815 tors. eta vs tors. theta energy: -95.578 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -1066.233160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.233160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.892012 (E_RNA) where: Base-Base interactions energy: -738.535 where: short stacking energy: -298.762 Base-Backbone interact. energy: -1.510 local terms energy: -327.847162 where: bonds (distance) C4'-P energy: -61.638 bonds (distance) P-C4' energy: -66.703 flat angles C4'-P-C4' energy: -68.302 flat angles P-C4'-P energy: -41.271 tors. eta vs tors. theta energy: -89.933 Dist. restrs. and SS energy: 1.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -1011.411817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.411817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.316266 (E_RNA) where: Base-Base interactions energy: -679.290 where: short stacking energy: -282.352 Base-Backbone interact. energy: -1.050 local terms energy: -331.975408 where: bonds (distance) C4'-P energy: -63.260 bonds (distance) P-C4' energy: -63.883 flat angles C4'-P-C4' energy: -64.271 flat angles P-C4'-P energy: -47.381 tors. eta vs tors. theta energy: -93.180 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -999.855443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.855443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.522671 (E_RNA) where: Base-Base interactions energy: -695.276 where: short stacking energy: -285.355 Base-Backbone interact. energy: -0.584 local terms energy: -306.663585 where: bonds (distance) C4'-P energy: -49.996 bonds (distance) P-C4' energy: -64.046 flat angles C4'-P-C4' energy: -67.711 flat angles P-C4'-P energy: -43.485 tors. eta vs tors. theta energy: -81.425 Dist. restrs. and SS energy: 2.667 (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: 10 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -958.929930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.929930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.583914 (E_RNA) where: Base-Base interactions energy: -665.507 where: short stacking energy: -285.196 Base-Backbone interact. energy: -0.486 local terms energy: -295.590608 where: bonds (distance) C4'-P energy: -52.193 bonds (distance) P-C4' energy: -63.148 flat angles C4'-P-C4' energy: -62.928 flat angles P-C4'-P energy: -37.151 tors. eta vs tors. theta energy: -80.170 Dist. restrs. and SS energy: 2.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -912.337149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.337149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.470069 (E_RNA) where: Base-Base interactions energy: -616.715 where: short stacking energy: -236.063 Base-Backbone interact. energy: -0.917 local terms energy: -296.837888 where: bonds (distance) C4'-P energy: -53.763 bonds (distance) P-C4' energy: -61.456 flat angles C4'-P-C4' energy: -64.121 flat angles P-C4'-P energy: -45.801 tors. eta vs tors. theta energy: -71.697 Dist. restrs. and SS energy: 2.133 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -837.706467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.706467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.983789 (E_RNA) where: Base-Base interactions energy: -554.112 where: short stacking energy: -235.377 Base-Backbone interact. energy: -1.344 local terms energy: -283.528393 where: bonds (distance) C4'-P energy: -55.718 bonds (distance) P-C4' energy: -59.981 flat angles C4'-P-C4' energy: -57.882 flat angles P-C4'-P energy: -47.006 tors. eta vs tors. theta energy: -62.941 Dist. restrs. and SS energy: 1.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -771.498417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.498417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.900791 (E_RNA) where: Base-Base interactions energy: -521.847 where: short stacking energy: -207.596 Base-Backbone interact. energy: -0.039 local terms energy: -250.014574 where: bonds (distance) C4'-P energy: -47.937 bonds (distance) P-C4' energy: -57.293 flat angles C4'-P-C4' energy: -55.065 flat angles P-C4'-P energy: -39.170 tors. eta vs tors. theta energy: -50.549 Dist. restrs. and SS energy: 0.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -753.160582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.160582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.847126 (E_RNA) where: Base-Base interactions energy: -510.822 where: short stacking energy: -215.399 Base-Backbone interact. energy: 0.420 local terms energy: -243.446039 where: bonds (distance) C4'-P energy: -46.004 bonds (distance) P-C4' energy: -38.941 flat angles C4'-P-C4' energy: -66.153 flat angles P-C4'-P energy: -30.780 tors. eta vs tors. theta energy: -61.567 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -743.865286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.865286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.712750 (E_RNA) where: Base-Base interactions energy: -489.799 where: short stacking energy: -195.616 Base-Backbone interact. energy: -0.829 local terms energy: -255.084447 where: bonds (distance) C4'-P energy: -59.387 bonds (distance) P-C4' energy: -46.450 flat angles C4'-P-C4' energy: -60.220 flat angles P-C4'-P energy: -30.362 tors. eta vs tors. theta energy: -58.666 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -1108.674658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.674658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.964499 (E_RNA) where: Base-Base interactions energy: -772.273 where: short stacking energy: -313.789 Base-Backbone interact. energy: -2.694 local terms energy: -334.996981 where: bonds (distance) C4'-P energy: -58.922 bonds (distance) P-C4' energy: -54.505 flat angles C4'-P-C4' energy: -70.437 flat angles P-C4'-P energy: -50.428 tors. eta vs tors. theta energy: -100.705 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -1084.175629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.175629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.632519 (E_RNA) where: Base-Base interactions energy: -743.105 where: short stacking energy: -324.684 Base-Backbone interact. energy: -0.298 local terms energy: -342.229167 where: bonds (distance) C4'-P energy: -58.651 bonds (distance) P-C4' energy: -63.743 flat angles C4'-P-C4' energy: -74.006 flat angles P-C4'-P energy: -53.155 tors. eta vs tors. theta energy: -92.674 Dist. restrs. and SS energy: 1.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -1046.653577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.653577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.671070 (E_RNA) where: Base-Base interactions energy: -700.630 where: short stacking energy: -280.335 Base-Backbone interact. energy: -1.691 local terms energy: -345.349846 where: bonds (distance) C4'-P energy: -66.997 bonds (distance) P-C4' energy: -66.180 flat angles C4'-P-C4' energy: -73.310 flat angles P-C4'-P energy: -53.692 tors. eta vs tors. theta energy: -85.171 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -969.628759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.628759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.508342 (E_RNA) where: Base-Base interactions energy: -668.064 where: short stacking energy: -258.771 Base-Backbone interact. energy: -0.721 local terms energy: -302.723165 where: bonds (distance) C4'-P energy: -56.312 bonds (distance) P-C4' energy: -62.297 flat angles C4'-P-C4' energy: -68.324 flat angles P-C4'-P energy: -43.678 tors. eta vs tors. theta energy: -72.112 Dist. restrs. and SS energy: 1.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -963.387866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.387866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.963674 (E_RNA) where: Base-Base interactions energy: -643.340 where: short stacking energy: -268.502 Base-Backbone interact. energy: 1.214 local terms energy: -323.837730 where: bonds (distance) C4'-P energy: -54.427 bonds (distance) P-C4' energy: -66.254 flat angles C4'-P-C4' energy: -68.926 flat angles P-C4'-P energy: -51.250 tors. eta vs tors. theta energy: -82.981 Dist. restrs. and SS energy: 2.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -871.145601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.145601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.916106 (E_RNA) where: Base-Base interactions energy: -582.274 where: short stacking energy: -238.592 Base-Backbone interact. energy: -0.523 local terms energy: -289.119364 where: bonds (distance) C4'-P energy: -49.952 bonds (distance) P-C4' energy: -62.213 flat angles C4'-P-C4' energy: -54.738 flat angles P-C4'-P energy: -49.209 tors. eta vs tors. theta energy: -73.007 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -859.841305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.841305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.472319 (E_RNA) where: Base-Base interactions energy: -588.896 where: short stacking energy: -241.595 Base-Backbone interact. energy: -0.388 local terms energy: -271.188957 where: bonds (distance) C4'-P energy: -55.392 bonds (distance) P-C4' energy: -57.521 flat angles C4'-P-C4' energy: -53.281 flat angles P-C4'-P energy: -44.877 tors. eta vs tors. theta energy: -60.118 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -803.454897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.454897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.190866 (E_RNA) where: Base-Base interactions energy: -532.726 where: short stacking energy: -207.171 Base-Backbone interact. energy: -0.189 local terms energy: -271.275593 where: bonds (distance) C4'-P energy: -53.977 bonds (distance) P-C4' energy: -64.743 flat angles C4'-P-C4' energy: -61.635 flat angles P-C4'-P energy: -39.123 tors. eta vs tors. theta energy: -51.797 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -785.077442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.077442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.600173 (E_RNA) where: Base-Base interactions energy: -525.409 where: short stacking energy: -208.251 Base-Backbone interact. energy: 1.641 local terms energy: -261.833025 where: bonds (distance) C4'-P energy: -39.068 bonds (distance) P-C4' energy: -61.223 flat angles C4'-P-C4' energy: -59.202 flat angles P-C4'-P energy: -45.014 tors. eta vs tors. theta energy: -57.326 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -759.797364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.797364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.844229 (E_RNA) where: Base-Base interactions energy: -517.913 where: short stacking energy: -217.169 Base-Backbone interact. energy: 3.383 local terms energy: -246.313953 where: bonds (distance) C4'-P energy: -38.865 bonds (distance) P-C4' energy: -58.454 flat angles C4'-P-C4' energy: -62.565 flat angles P-C4'-P energy: -32.936 tors. eta vs tors. theta energy: -53.493 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -1117.460189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.460189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.817166 (E_RNA) where: Base-Base interactions energy: -769.797 where: short stacking energy: -312.076 Base-Backbone interact. energy: -0.447 local terms energy: -348.573017 where: bonds (distance) C4'-P energy: -61.174 bonds (distance) P-C4' energy: -65.077 flat angles C4'-P-C4' energy: -71.751 flat angles P-C4'-P energy: -46.826 tors. eta vs tors. theta energy: -103.745 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -1080.727764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.727764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.032474 (E_RNA) where: Base-Base interactions energy: -733.789 where: short stacking energy: -314.358 Base-Backbone interact. energy: -1.125 local terms energy: -347.117948 where: bonds (distance) C4'-P energy: -60.396 bonds (distance) P-C4' energy: -67.003 flat angles C4'-P-C4' energy: -68.938 flat angles P-C4'-P energy: -58.342 tors. eta vs tors. theta energy: -92.438 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -1044.641984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.641984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.956178 (E_RNA) where: Base-Base interactions energy: -713.836 where: short stacking energy: -301.215 Base-Backbone interact. energy: -0.218 local terms energy: -332.902361 where: bonds (distance) C4'-P energy: -60.884 bonds (distance) P-C4' energy: -55.672 flat angles C4'-P-C4' energy: -68.039 flat angles P-C4'-P energy: -48.069 tors. eta vs tors. theta energy: -100.239 Dist. restrs. and SS energy: 2.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -981.214424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.214424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.247607 (E_RNA) where: Base-Base interactions energy: -665.765 where: short stacking energy: -258.391 Base-Backbone interact. energy: -2.061 local terms energy: -315.422520 where: bonds (distance) C4'-P energy: -58.518 bonds (distance) P-C4' energy: -64.062 flat angles C4'-P-C4' energy: -60.837 flat angles P-C4'-P energy: -52.571 tors. eta vs tors. theta energy: -79.435 Dist. restrs. and SS energy: 2.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -996.545333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.545333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.358101 (E_RNA) where: Base-Base interactions energy: -702.511 where: short stacking energy: -292.772 Base-Backbone interact. energy: 0.781 local terms energy: -295.627430 where: bonds (distance) C4'-P energy: -36.861 bonds (distance) P-C4' energy: -56.788 flat angles C4'-P-C4' energy: -68.535 flat angles P-C4'-P energy: -46.497 tors. eta vs tors. theta energy: -86.947 Dist. restrs. and SS energy: 0.813 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -898.228909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.228909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.716667 (E_RNA) where: Base-Base interactions energy: -602.590 where: short stacking energy: -243.982 Base-Backbone interact. energy: -1.994 local terms energy: -295.132949 where: bonds (distance) C4'-P energy: -64.185 bonds (distance) P-C4' energy: -50.494 flat angles C4'-P-C4' energy: -69.562 flat angles P-C4'-P energy: -47.619 tors. eta vs tors. theta energy: -63.273 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -846.283502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.283502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.202883 (E_RNA) where: Base-Base interactions energy: -568.883 where: short stacking energy: -223.236 Base-Backbone interact. energy: 0.910 local terms energy: -279.229942 where: bonds (distance) C4'-P energy: -65.789 bonds (distance) P-C4' energy: -53.565 flat angles C4'-P-C4' energy: -55.226 flat angles P-C4'-P energy: -33.324 tors. eta vs tors. theta energy: -71.326 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -800.014165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.014165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.807322 (E_RNA) where: Base-Base interactions energy: -539.173 where: short stacking energy: -212.013 Base-Backbone interact. energy: -0.003 local terms energy: -265.631122 where: bonds (distance) C4'-P energy: -47.230 bonds (distance) P-C4' energy: -57.030 flat angles C4'-P-C4' energy: -61.168 flat angles P-C4'-P energy: -36.507 tors. eta vs tors. theta energy: -63.696 Dist. restrs. and SS energy: 4.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -756.878388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.878388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.218486 (E_RNA) where: Base-Base interactions energy: -512.836 where: short stacking energy: -198.937 Base-Backbone interact. energy: 0.467 local terms energy: -245.849756 where: bonds (distance) C4'-P energy: -47.138 bonds (distance) P-C4' energy: -62.580 flat angles C4'-P-C4' energy: -52.012 flat angles P-C4'-P energy: -35.677 tors. eta vs tors. theta energy: -48.442 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -758.373927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.373927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.951100 (E_RNA) where: Base-Base interactions energy: -511.563 where: short stacking energy: -205.819 Base-Backbone interact. energy: -0.740 local terms energy: -248.647849 where: bonds (distance) C4'-P energy: -55.953 bonds (distance) P-C4' energy: -42.041 flat angles C4'-P-C4' energy: -61.111 flat angles P-C4'-P energy: -36.313 tors. eta vs tors. theta energy: -53.230 Dist. restrs. and SS energy: 2.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -1131.462972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.462972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.701182 (E_RNA) where: Base-Base interactions energy: -775.362 where: short stacking energy: -323.414 Base-Backbone interact. energy: -1.409 local terms energy: -355.930486 where: bonds (distance) C4'-P energy: -63.766 bonds (distance) P-C4' energy: -70.304 flat angles C4'-P-C4' energy: -74.104 flat angles P-C4'-P energy: -46.373 tors. eta vs tors. theta energy: -101.383 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -1084.162747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.162747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.431437 (E_RNA) where: Base-Base interactions energy: -756.745 where: short stacking energy: -313.494 Base-Backbone interact. energy: -0.499 local terms energy: -328.186950 where: bonds (distance) C4'-P energy: -53.328 bonds (distance) P-C4' energy: -65.811 flat angles C4'-P-C4' energy: -69.379 flat angles P-C4'-P energy: -45.802 tors. eta vs tors. theta energy: -93.867 Dist. restrs. and SS energy: 1.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -1050.122783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.122783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.201014 (E_RNA) where: Base-Base interactions energy: -712.243 where: short stacking energy: -316.289 Base-Backbone interact. energy: -0.853 local terms energy: -338.105765 where: bonds (distance) C4'-P energy: -55.319 bonds (distance) P-C4' energy: -57.826 flat angles C4'-P-C4' energy: -74.892 flat angles P-C4'-P energy: -56.762 tors. eta vs tors. theta energy: -93.306 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -993.140083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.140083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.032787 (E_RNA) where: Base-Base interactions energy: -674.121 where: short stacking energy: -271.348 Base-Backbone interact. energy: -1.560 local terms energy: -319.351042 where: bonds (distance) C4'-P energy: -57.676 bonds (distance) P-C4' energy: -60.091 flat angles C4'-P-C4' energy: -62.496 flat angles P-C4'-P energy: -48.457 tors. eta vs tors. theta energy: -90.631 Dist. restrs. and SS energy: 1.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -996.473607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.473607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.483520 (E_RNA) where: Base-Base interactions energy: -668.989 where: short stacking energy: -266.938 Base-Backbone interact. energy: -2.587 local terms energy: -325.908114 where: bonds (distance) C4'-P energy: -51.123 bonds (distance) P-C4' energy: -64.921 flat angles C4'-P-C4' energy: -69.985 flat angles P-C4'-P energy: -55.210 tors. eta vs tors. theta energy: -84.669 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -854.360551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.360551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.945535 (E_RNA) where: Base-Base interactions energy: -568.533 where: short stacking energy: -242.030 Base-Backbone interact. energy: -1.449 local terms energy: -285.963983 where: bonds (distance) C4'-P energy: -64.458 bonds (distance) P-C4' energy: -57.958 flat angles C4'-P-C4' energy: -58.331 flat angles P-C4'-P energy: -40.136 tors. eta vs tors. theta energy: -65.081 Dist. restrs. and SS energy: 1.585 (S_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: 252 Temperature: 1.200000 Total energy: -865.654145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.654145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.827868 (E_RNA) where: Base-Base interactions energy: -581.775 where: short stacking energy: -242.897 Base-Backbone interact. energy: -0.626 local terms energy: -284.426762 where: bonds (distance) C4'-P energy: -53.286 bonds (distance) P-C4' energy: -63.377 flat angles C4'-P-C4' energy: -57.252 flat angles P-C4'-P energy: -39.817 tors. eta vs tors. theta energy: -70.694 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -822.336552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.336552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.354640 (E_RNA) where: Base-Base interactions energy: -560.952 where: short stacking energy: -225.281 Base-Backbone interact. energy: -3.946 local terms energy: -259.457497 where: bonds (distance) C4'-P energy: -58.248 bonds (distance) P-C4' energy: -50.621 flat angles C4'-P-C4' energy: -58.059 flat angles P-C4'-P energy: -22.008 tors. eta vs tors. theta energy: -70.521 Dist. restrs. and SS energy: 2.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -778.491248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.491248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.484938 (E_RNA) where: Base-Base interactions energy: -540.352 where: short stacking energy: -218.768 Base-Backbone interact. energy: -0.272 local terms energy: -238.861419 where: bonds (distance) C4'-P energy: -52.208 bonds (distance) P-C4' energy: -44.236 flat angles C4'-P-C4' energy: -62.343 flat angles P-C4'-P energy: -29.902 tors. eta vs tors. theta energy: -50.173 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -686.260580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.260580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.913553 (E_RNA) where: Base-Base interactions energy: -427.175 where: short stacking energy: -174.452 Base-Backbone interact. energy: -1.063 local terms energy: -261.675605 where: bonds (distance) C4'-P energy: -48.182 bonds (distance) P-C4' energy: -58.703 flat angles C4'-P-C4' energy: -63.100 flat angles P-C4'-P energy: -42.598 tors. eta vs tors. theta energy: -49.092 Dist. restrs. and SS energy: 3.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -1126.080640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.080640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.184264 (E_RNA) where: Base-Base interactions energy: -771.518 where: short stacking energy: -322.869 Base-Backbone interact. energy: -0.854 local terms energy: -354.811739 where: bonds (distance) C4'-P energy: -66.093 bonds (distance) P-C4' energy: -70.373 flat angles C4'-P-C4' energy: -73.781 flat angles P-C4'-P energy: -41.583 tors. eta vs tors. theta energy: -102.982 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -1088.937301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.937301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.117475 (E_RNA) where: Base-Base interactions energy: -748.388 where: short stacking energy: -308.360 Base-Backbone interact. energy: -2.476 local terms energy: -339.253761 where: bonds (distance) C4'-P energy: -65.202 bonds (distance) P-C4' energy: -59.639 flat angles C4'-P-C4' energy: -72.304 flat angles P-C4'-P energy: -45.152 tors. eta vs tors. theta energy: -96.957 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -1054.655602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.655602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.486927 (E_RNA) where: Base-Base interactions energy: -711.261 where: short stacking energy: -316.278 Base-Backbone interact. energy: -1.581 local terms energy: -343.644411 where: bonds (distance) C4'-P energy: -65.681 bonds (distance) P-C4' energy: -64.857 flat angles C4'-P-C4' energy: -63.539 flat angles P-C4'-P energy: -45.761 tors. eta vs tors. theta energy: -103.807 Dist. restrs. and SS energy: 1.831 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -996.439201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.439201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.087312 (E_RNA) where: Base-Base interactions energy: -682.606 where: short stacking energy: -270.032 Base-Backbone interact. energy: -0.340 local terms energy: -314.141961 where: bonds (distance) C4'-P energy: -58.178 bonds (distance) P-C4' energy: -64.680 flat angles C4'-P-C4' energy: -56.014 flat angles P-C4'-P energy: -46.469 tors. eta vs tors. theta energy: -88.801 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -994.043671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.043671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.487085 (E_RNA) where: Base-Base interactions energy: -694.719 where: short stacking energy: -294.224 Base-Backbone interact. energy: 1.399 local terms energy: -303.167629 where: bonds (distance) C4'-P energy: -51.705 bonds (distance) P-C4' energy: -60.653 flat angles C4'-P-C4' energy: -58.208 flat angles P-C4'-P energy: -40.710 tors. eta vs tors. theta energy: -91.892 Dist. restrs. and SS energy: 2.443 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -909.546716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.546716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.014154 (E_RNA) where: Base-Base interactions energy: -637.100 where: short stacking energy: -269.073 Base-Backbone interact. energy: -1.269 local terms energy: -272.645591 where: bonds (distance) C4'-P energy: -43.093 bonds (distance) P-C4' energy: -50.310 flat angles C4'-P-C4' energy: -62.352 flat angles P-C4'-P energy: -45.621 tors. eta vs tors. theta energy: -71.268 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -852.975607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.975607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.880399 (E_RNA) where: Base-Base interactions energy: -571.963 where: short stacking energy: -236.409 Base-Backbone interact. energy: 1.595 local terms energy: -284.511927 where: bonds (distance) C4'-P energy: -40.018 bonds (distance) P-C4' energy: -60.141 flat angles C4'-P-C4' energy: -67.114 flat angles P-C4'-P energy: -40.270 tors. eta vs tors. theta energy: -76.969 Dist. restrs. and SS energy: 1.905 (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: 2 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -827.438108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.438108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.190666 (E_RNA) where: Base-Base interactions energy: -563.319 where: short stacking energy: -221.046 Base-Backbone interact. energy: -2.313 local terms energy: -262.558385 where: bonds (distance) C4'-P energy: -49.411 bonds (distance) P-C4' energy: -59.282 flat angles C4'-P-C4' energy: -50.578 flat angles P-C4'-P energy: -39.078 tors. eta vs tors. theta energy: -64.210 Dist. restrs. and SS energy: 0.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -790.025540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.025540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.809392 (E_RNA) where: Base-Base interactions energy: -512.385 where: short stacking energy: -201.966 Base-Backbone interact. energy: -1.410 local terms energy: -278.014608 where: bonds (distance) C4'-P energy: -55.416 bonds (distance) P-C4' energy: -63.778 flat angles C4'-P-C4' energy: -61.563 flat angles P-C4'-P energy: -42.674 tors. eta vs tors. theta energy: -54.584 Dist. restrs. and SS energy: 1.784 (S_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: 253 Temperature: 1.350000 Total energy: -715.598804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.598804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.955664 (E_RNA) where: Base-Base interactions energy: -492.930 where: short stacking energy: -177.914 Base-Backbone interact. energy: 0.961 local terms energy: -224.986425 where: bonds (distance) C4'-P energy: -32.709 bonds (distance) P-C4' energy: -51.496 flat angles C4'-P-C4' energy: -51.797 flat angles P-C4'-P energy: -36.146 tors. eta vs tors. theta energy: -52.838 Dist. restrs. and SS energy: 1.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -1111.885349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.885349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.151010 (E_RNA) where: Base-Base interactions energy: -776.503 where: short stacking energy: -317.704 Base-Backbone interact. energy: -0.154 local terms energy: -336.494117 where: bonds (distance) C4'-P energy: -58.543 bonds (distance) P-C4' energy: -58.004 flat angles C4'-P-C4' energy: -80.442 flat angles P-C4'-P energy: -40.194 tors. eta vs tors. theta energy: -99.312 Dist. restrs. and SS energy: 1.266 (S_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: 254 Temperature: 0.950000 Total energy: -1084.752098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.752098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.530751 (E_RNA) where: Base-Base interactions energy: -760.351 where: short stacking energy: -308.335 Base-Backbone interact. energy: -1.168 local terms energy: -325.011393 where: bonds (distance) C4'-P energy: -58.492 bonds (distance) P-C4' energy: -62.604 flat angles C4'-P-C4' energy: -65.341 flat angles P-C4'-P energy: -40.207 tors. eta vs tors. theta energy: -98.367 Dist. restrs. and SS energy: 1.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -1040.908054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.908054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.284003 (E_RNA) where: Base-Base interactions energy: -717.879 where: short stacking energy: -315.670 Base-Backbone interact. energy: 0.481 local terms energy: -323.885380 where: bonds (distance) C4'-P energy: -66.466 bonds (distance) P-C4' energy: -51.854 flat angles C4'-P-C4' energy: -67.883 flat angles P-C4'-P energy: -43.174 tors. eta vs tors. theta energy: -94.507 Dist. restrs. and SS energy: 0.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -973.039690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.039690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.766357 (E_RNA) where: Base-Base interactions energy: -658.733 where: short stacking energy: -273.494 Base-Backbone interact. energy: -1.881 local terms energy: -313.152957 where: bonds (distance) C4'-P energy: -68.977 bonds (distance) P-C4' energy: -49.750 flat angles C4'-P-C4' energy: -65.932 flat angles P-C4'-P energy: -42.284 tors. eta vs tors. theta energy: -86.210 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -975.751112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.751112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.920044 (E_RNA) where: Base-Base interactions energy: -672.260 where: short stacking energy: -287.150 Base-Backbone interact. energy: -0.815 local terms energy: -303.845626 where: bonds (distance) C4'-P energy: -63.150 bonds (distance) P-C4' energy: -47.394 flat angles C4'-P-C4' energy: -65.915 flat angles P-C4'-P energy: -38.680 tors. eta vs tors. theta energy: -88.707 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -947.968977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.968977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.970510 (E_RNA) where: Base-Base interactions energy: -648.219 where: short stacking energy: -265.011 Base-Backbone interact. energy: 1.880 local terms energy: -302.631256 where: bonds (distance) C4'-P energy: -56.048 bonds (distance) P-C4' energy: -55.179 flat angles C4'-P-C4' energy: -62.879 flat angles P-C4'-P energy: -46.131 tors. eta vs tors. theta energy: -82.394 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -865.828042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.828042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.351904 (E_RNA) where: Base-Base interactions energy: -613.293 where: short stacking energy: -266.812 Base-Backbone interact. energy: 1.355 local terms energy: -255.413388 where: bonds (distance) C4'-P energy: -34.255 bonds (distance) P-C4' energy: -48.318 flat angles C4'-P-C4' energy: -54.258 flat angles P-C4'-P energy: -44.308 tors. eta vs tors. theta energy: -74.274 Dist. restrs. and SS energy: 1.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -828.742268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.742268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.230853 (E_RNA) where: Base-Base interactions energy: -562.724 where: short stacking energy: -222.192 Base-Backbone interact. energy: -1.392 local terms energy: -266.115377 where: bonds (distance) C4'-P energy: -60.891 bonds (distance) P-C4' energy: -48.687 flat angles C4'-P-C4' energy: -56.545 flat angles P-C4'-P energy: -33.537 tors. eta vs tors. theta energy: -66.456 Dist. restrs. and SS energy: 1.489 (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: 6 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -832.774848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.774848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.668311 (E_RNA) where: Base-Base interactions energy: -582.849 where: short stacking energy: -230.278 Base-Backbone interact. energy: -1.132 local terms energy: -249.686681 where: bonds (distance) C4'-P energy: -35.535 bonds (distance) P-C4' energy: -46.126 flat angles C4'-P-C4' energy: -59.196 flat angles P-C4'-P energy: -42.031 tors. eta vs tors. theta energy: -66.799 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -709.553417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.553417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.334333 (E_RNA) where: Base-Base interactions energy: -485.455 where: short stacking energy: -187.405 Base-Backbone interact. energy: -0.699 local terms energy: -225.180085 where: bonds (distance) C4'-P energy: -46.544 bonds (distance) P-C4' energy: -53.934 flat angles C4'-P-C4' energy: -47.618 flat angles P-C4'-P energy: -34.601 tors. eta vs tors. theta energy: -42.482 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -1102.267748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.267748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.048079 (E_RNA) where: Base-Base interactions energy: -759.163 where: short stacking energy: -294.830 Base-Backbone interact. energy: -0.749 local terms energy: -344.136378 where: bonds (distance) C4'-P energy: -61.356 bonds (distance) P-C4' energy: -68.639 flat angles C4'-P-C4' energy: -68.310 flat angles P-C4'-P energy: -49.809 tors. eta vs tors. theta energy: -96.023 Dist. restrs. and SS energy: 1.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -1078.479711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.479711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.380131 (E_RNA) where: Base-Base interactions energy: -729.868 where: short stacking energy: -308.512 Base-Backbone interact. energy: -1.103 local terms energy: -348.408868 where: bonds (distance) C4'-P energy: -64.054 bonds (distance) P-C4' energy: -69.593 flat angles C4'-P-C4' energy: -71.735 flat angles P-C4'-P energy: -44.616 tors. eta vs tors. theta energy: -98.410 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -1035.958022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.958022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.055326 (E_RNA) where: Base-Base interactions energy: -705.640 where: short stacking energy: -294.750 Base-Backbone interact. energy: -1.182 local terms energy: -330.233419 where: bonds (distance) C4'-P energy: -61.468 bonds (distance) P-C4' energy: -58.483 flat angles C4'-P-C4' energy: -73.477 flat angles P-C4'-P energy: -48.124 tors. eta vs tors. theta energy: -88.681 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -985.742478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.742478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.627549 (E_RNA) where: Base-Base interactions energy: -668.043 where: short stacking energy: -283.325 Base-Backbone interact. energy: -1.576 local terms energy: -318.008226 where: bonds (distance) C4'-P energy: -63.394 bonds (distance) P-C4' energy: -53.676 flat angles C4'-P-C4' energy: -71.486 flat angles P-C4'-P energy: -47.398 tors. eta vs tors. theta energy: -82.054 Dist. restrs. and SS energy: 1.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -976.356374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.356374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.608253 (E_RNA) where: Base-Base interactions energy: -678.402 where: short stacking energy: -280.864 Base-Backbone interact. energy: -0.298 local terms energy: -299.908569 where: bonds (distance) C4'-P energy: -60.196 bonds (distance) P-C4' energy: -50.201 flat angles C4'-P-C4' energy: -64.629 flat angles P-C4'-P energy: -43.196 tors. eta vs tors. theta energy: -81.686 Dist. restrs. and SS energy: 2.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -871.931522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.931522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.537696 (E_RNA) where: Base-Base interactions energy: -585.092 where: short stacking energy: -243.552 Base-Backbone interact. energy: 0.510 local terms energy: -288.955451 where: bonds (distance) C4'-P energy: -57.281 bonds (distance) P-C4' energy: -49.216 flat angles C4'-P-C4' energy: -58.896 flat angles P-C4'-P energy: -44.903 tors. eta vs tors. theta energy: -78.660 Dist. restrs. and SS energy: 1.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -850.548694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.548694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.440571 (E_RNA) where: Base-Base interactions energy: -575.064 where: short stacking energy: -227.745 Base-Backbone interact. energy: -0.910 local terms energy: -275.466256 where: bonds (distance) C4'-P energy: -57.348 bonds (distance) P-C4' energy: -45.133 flat angles C4'-P-C4' energy: -60.639 flat angles P-C4'-P energy: -45.409 tors. eta vs tors. theta energy: -66.938 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -815.794187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.794187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.762521 (E_RNA) where: Base-Base interactions energy: -554.466 where: short stacking energy: -228.037 Base-Backbone interact. energy: -1.069 local terms energy: -261.227328 where: bonds (distance) C4'-P energy: -51.331 bonds (distance) P-C4' energy: -43.809 flat angles C4'-P-C4' energy: -71.532 flat angles P-C4'-P energy: -42.325 tors. eta vs tors. theta energy: -52.231 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -818.865929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.865929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.599846 (E_RNA) where: Base-Base interactions energy: -553.997 where: short stacking energy: -225.814 Base-Backbone interact. energy: -1.994 local terms energy: -263.608886 where: bonds (distance) C4'-P energy: -47.713 bonds (distance) P-C4' energy: -57.902 flat angles C4'-P-C4' energy: -59.972 flat angles P-C4'-P energy: -33.549 tors. eta vs tors. theta energy: -64.473 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -739.477067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.477067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.489878 (E_RNA) where: Base-Base interactions energy: -507.221 where: short stacking energy: -194.692 Base-Backbone interact. energy: -0.559 local terms energy: -232.710067 where: bonds (distance) C4'-P energy: -36.635 bonds (distance) P-C4' energy: -55.876 flat angles C4'-P-C4' energy: -60.223 flat angles P-C4'-P energy: -25.896 tors. eta vs tors. theta energy: -54.080 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -1094.487072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.487072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.562346 (E_RNA) where: Base-Base interactions energy: -754.105 where: short stacking energy: -313.846 Base-Backbone interact. energy: 0.745 local terms energy: -342.201850 where: bonds (distance) C4'-P energy: -61.237 bonds (distance) P-C4' energy: -69.163 flat angles C4'-P-C4' energy: -74.173 flat angles P-C4'-P energy: -40.536 tors. eta vs tors. theta energy: -97.092 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -1083.265049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.265049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.620521 (E_RNA) where: Base-Base interactions energy: -746.734 where: short stacking energy: -303.662 Base-Backbone interact. energy: -0.798 local terms energy: -337.088603 where: bonds (distance) C4'-P energy: -59.006 bonds (distance) P-C4' energy: -63.141 flat angles C4'-P-C4' energy: -68.321 flat angles P-C4'-P energy: -51.056 tors. eta vs tors. theta energy: -95.564 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -1016.701106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.701106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.357834 (E_RNA) where: Base-Base interactions energy: -685.747 where: short stacking energy: -301.161 Base-Backbone interact. energy: -0.135 local terms energy: -332.475121 where: bonds (distance) C4'-P energy: -55.044 bonds (distance) P-C4' energy: -60.029 flat angles C4'-P-C4' energy: -78.032 flat angles P-C4'-P energy: -44.288 tors. eta vs tors. theta energy: -95.081 Dist. restrs. and SS energy: 1.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -1017.212636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.212636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.954042 (E_RNA) where: Base-Base interactions energy: -690.028 where: short stacking energy: -282.809 Base-Backbone interact. energy: -0.816 local terms energy: -327.110051 where: bonds (distance) C4'-P energy: -59.147 bonds (distance) P-C4' energy: -61.347 flat angles C4'-P-C4' energy: -74.817 flat angles P-C4'-P energy: -47.158 tors. eta vs tors. theta energy: -84.640 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -982.622054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.622054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.271920 (E_RNA) where: Base-Base interactions energy: -674.247 where: short stacking energy: -268.839 Base-Backbone interact. energy: 1.161 local terms energy: -311.185981 where: bonds (distance) C4'-P energy: -61.744 bonds (distance) P-C4' energy: -59.532 flat angles C4'-P-C4' energy: -65.342 flat angles P-C4'-P energy: -46.181 tors. eta vs tors. theta energy: -78.388 Dist. restrs. and SS energy: 1.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -865.344059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.344059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.052875 (E_RNA) where: Base-Base interactions energy: -587.527 where: short stacking energy: -233.491 Base-Backbone interact. energy: 1.918 local terms energy: -280.444113 where: bonds (distance) C4'-P energy: -48.509 bonds (distance) P-C4' energy: -57.907 flat angles C4'-P-C4' energy: -57.471 flat angles P-C4'-P energy: -47.884 tors. eta vs tors. theta energy: -68.672 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -865.175119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.175119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.402956 (E_RNA) where: Base-Base interactions energy: -597.155 where: short stacking energy: -242.165 Base-Backbone interact. energy: 0.095 local terms energy: -269.343624 where: bonds (distance) C4'-P energy: -52.567 bonds (distance) P-C4' energy: -56.053 flat angles C4'-P-C4' energy: -45.480 flat angles P-C4'-P energy: -44.543 tors. eta vs tors. theta energy: -70.700 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -823.968487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.968487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.508586 (E_RNA) where: Base-Base interactions energy: -543.172 where: short stacking energy: -213.472 Base-Backbone interact. energy: -1.596 local terms energy: -279.740900 where: bonds (distance) C4'-P energy: -59.721 bonds (distance) P-C4' energy: -59.008 flat angles C4'-P-C4' energy: -60.813 flat angles P-C4'-P energy: -38.021 tors. eta vs tors. theta energy: -62.178 Dist. restrs. and SS energy: 0.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -787.449556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.449556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.790327 (E_RNA) where: Base-Base interactions energy: -546.875 where: short stacking energy: -224.704 Base-Backbone interact. energy: 1.735 local terms energy: -243.650250 where: bonds (distance) C4'-P energy: -48.291 bonds (distance) P-C4' energy: -45.545 flat angles C4'-P-C4' energy: -58.491 flat angles P-C4'-P energy: -33.069 tors. eta vs tors. theta energy: -58.254 Dist. restrs. and SS energy: 1.341 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -755.637317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.637317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.482826 (E_RNA) where: Base-Base interactions energy: -529.933 where: short stacking energy: -212.210 Base-Backbone interact. energy: -1.255 local terms energy: -225.295103 where: bonds (distance) C4'-P energy: -40.593 bonds (distance) P-C4' energy: -49.413 flat angles C4'-P-C4' energy: -43.885 flat angles P-C4'-P energy: -32.572 tors. eta vs tors. theta energy: -58.832 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -1096.714265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.714265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.416206 (E_RNA) where: Base-Base interactions energy: -745.162 where: short stacking energy: -304.559 Base-Backbone interact. energy: -3.185 local terms energy: -349.068883 where: bonds (distance) C4'-P energy: -56.536 bonds (distance) P-C4' energy: -63.831 flat angles C4'-P-C4' energy: -78.000 flat angles P-C4'-P energy: -52.288 tors. eta vs tors. theta energy: -98.413 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -1086.275974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.275974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.909610 (E_RNA) where: Base-Base interactions energy: -743.814 where: short stacking energy: -312.651 Base-Backbone interact. energy: -0.901 local terms energy: -343.194752 where: bonds (distance) C4'-P energy: -62.759 bonds (distance) P-C4' energy: -57.436 flat angles C4'-P-C4' energy: -73.300 flat angles P-C4'-P energy: -54.654 tors. eta vs tors. theta energy: -95.045 Dist. restrs. and SS energy: 1.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -1022.505727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.505727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.305233 (E_RNA) where: Base-Base interactions energy: -688.860 where: short stacking energy: -298.218 Base-Backbone interact. energy: -2.017 local terms energy: -333.428391 where: bonds (distance) C4'-P energy: -64.561 bonds (distance) P-C4' energy: -62.771 flat angles C4'-P-C4' energy: -67.922 flat angles P-C4'-P energy: -43.871 tors. eta vs tors. theta energy: -94.303 Dist. restrs. and SS energy: 1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -993.915765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.915765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.409394 (E_RNA) where: Base-Base interactions energy: -675.789 where: short stacking energy: -275.351 Base-Backbone interact. energy: -0.954 local terms energy: -317.666624 where: bonds (distance) C4'-P energy: -58.617 bonds (distance) P-C4' energy: -53.157 flat angles C4'-P-C4' energy: -74.705 flat angles P-C4'-P energy: -44.418 tors. eta vs tors. theta energy: -86.770 Dist. restrs. and SS energy: 0.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -984.089105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.089105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.653023 (E_RNA) where: Base-Base interactions energy: -663.727 where: short stacking energy: -288.784 Base-Backbone interact. energy: -1.164 local terms energy: -320.761800 where: bonds (distance) C4'-P energy: -61.907 bonds (distance) P-C4' energy: -59.729 flat angles C4'-P-C4' energy: -57.869 flat angles P-C4'-P energy: -54.627 tors. eta vs tors. theta energy: -86.629 Dist. restrs. and SS energy: 1.564 (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: 5 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -899.329952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.329952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.043838 (E_RNA) where: Base-Base interactions energy: -615.885 where: short stacking energy: -251.104 Base-Backbone interact. energy: -0.897 local terms energy: -283.261769 where: bonds (distance) C4'-P energy: -55.285 bonds (distance) P-C4' energy: -56.091 flat angles C4'-P-C4' energy: -59.850 flat angles P-C4'-P energy: -43.303 tors. eta vs tors. theta energy: -68.733 Dist. restrs. and SS energy: 0.714 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -877.868018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.868018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.419418 (E_RNA) where: Base-Base interactions energy: -605.718 where: short stacking energy: -256.176 Base-Backbone interact. energy: -0.603 local terms energy: -273.098306 where: bonds (distance) C4'-P energy: -45.840 bonds (distance) P-C4' energy: -59.183 flat angles C4'-P-C4' energy: -54.484 flat angles P-C4'-P energy: -35.022 tors. eta vs tors. theta energy: -78.569 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -853.829748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.829748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.949606 (E_RNA) where: Base-Base interactions energy: -585.190 where: short stacking energy: -232.397 Base-Backbone interact. energy: 0.566 local terms energy: -270.325106 where: bonds (distance) C4'-P energy: -58.663 bonds (distance) P-C4' energy: -54.318 flat angles C4'-P-C4' energy: -54.982 flat angles P-C4'-P energy: -37.817 tors. eta vs tors. theta energy: -64.545 Dist. restrs. and SS energy: 1.120 (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: 2 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -789.874532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.874532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.981424 (E_RNA) where: Base-Base interactions energy: -526.260 where: short stacking energy: -214.718 Base-Backbone interact. energy: -1.409 local terms energy: -263.312489 where: bonds (distance) C4'-P energy: -48.456 bonds (distance) P-C4' energy: -62.255 flat angles C4'-P-C4' energy: -53.719 flat angles P-C4'-P energy: -45.908 tors. eta vs tors. theta energy: -52.974 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -768.805535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.805535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.403215 (E_RNA) where: Base-Base interactions energy: -505.512 where: short stacking energy: -208.617 Base-Backbone interact. energy: -0.621 local terms energy: -264.270038 where: bonds (distance) C4'-P energy: -56.040 bonds (distance) P-C4' energy: -53.594 flat angles C4'-P-C4' energy: -60.870 flat angles P-C4'-P energy: -28.046 tors. eta vs tors. theta energy: -65.720 Dist. restrs. and SS energy: 1.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -1110.412668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.412668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.990839 (E_RNA) where: Base-Base interactions energy: -761.113 where: short stacking energy: -311.276 Base-Backbone interact. energy: 1.457 local terms energy: -352.335070 where: bonds (distance) C4'-P energy: -62.343 bonds (distance) P-C4' energy: -71.158 flat angles C4'-P-C4' energy: -70.591 flat angles P-C4'-P energy: -47.688 tors. eta vs tors. theta energy: -100.555 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -1067.604581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.604581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.897908 (E_RNA) where: Base-Base interactions energy: -740.009 where: short stacking energy: -307.627 Base-Backbone interact. energy: -0.078 local terms energy: -327.811213 where: bonds (distance) C4'-P energy: -62.660 bonds (distance) P-C4' energy: -54.501 flat angles C4'-P-C4' energy: -72.112 flat angles P-C4'-P energy: -46.127 tors. eta vs tors. theta energy: -92.410 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -1043.394152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.394152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.172761 (E_RNA) where: Base-Base interactions energy: -699.904 where: short stacking energy: -288.382 Base-Backbone interact. energy: 0.716 local terms energy: -344.984127 where: bonds (distance) C4'-P energy: -68.123 bonds (distance) P-C4' energy: -70.218 flat angles C4'-P-C4' energy: -73.097 flat angles P-C4'-P energy: -43.639 tors. eta vs tors. theta energy: -89.907 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -1000.069105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.069105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.752267 (E_RNA) where: Base-Base interactions energy: -682.739 where: short stacking energy: -281.110 Base-Backbone interact. energy: -0.482 local terms energy: -317.530620 where: bonds (distance) C4'-P energy: -55.502 bonds (distance) P-C4' energy: -62.562 flat angles C4'-P-C4' energy: -70.141 flat angles P-C4'-P energy: -45.996 tors. eta vs tors. theta energy: -83.331 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -970.812481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.812481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.674097 (E_RNA) where: Base-Base interactions energy: -679.237 where: short stacking energy: -281.496 Base-Backbone interact. energy: -0.100 local terms energy: -292.337506 where: bonds (distance) C4'-P energy: -40.858 bonds (distance) P-C4' energy: -55.225 flat angles C4'-P-C4' energy: -62.378 flat angles P-C4'-P energy: -47.479 tors. eta vs tors. theta energy: -86.398 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 258 Temperature: 1.150000 Total energy: -899.072731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.072731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.028615 (E_RNA) where: Base-Base interactions energy: -592.914 where: short stacking energy: -253.171 Base-Backbone interact. energy: -0.308 local terms energy: -306.806917 where: bonds (distance) C4'-P energy: -52.543 bonds (distance) P-C4' energy: -67.967 flat angles C4'-P-C4' energy: -61.595 flat angles P-C4'-P energy: -47.930 tors. eta vs tors. theta energy: -76.772 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -872.904570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.904570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.584792 (E_RNA) where: Base-Base interactions energy: -598.478 where: short stacking energy: -240.588 Base-Backbone interact. energy: -1.531 local terms energy: -273.575657 where: bonds (distance) C4'-P energy: -56.551 bonds (distance) P-C4' energy: -58.553 flat angles C4'-P-C4' energy: -55.372 flat angles P-C4'-P energy: -33.990 tors. eta vs tors. theta energy: -69.109 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -825.172914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.172914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.150671 (E_RNA) where: Base-Base interactions energy: -552.154 where: short stacking energy: -231.596 Base-Backbone interact. energy: 1.054 local terms energy: -276.051072 where: bonds (distance) C4'-P energy: -51.570 bonds (distance) P-C4' energy: -59.287 flat angles C4'-P-C4' energy: -60.771 flat angles P-C4'-P energy: -42.860 tors. eta vs tors. theta energy: -61.563 Dist. restrs. and SS energy: 1.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -735.580402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.580402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.058169 (E_RNA) where: Base-Base interactions energy: -515.136 where: short stacking energy: -194.245 Base-Backbone interact. energy: 0.476 local terms energy: -221.397988 where: bonds (distance) C4'-P energy: -53.739 bonds (distance) P-C4' energy: -49.886 flat angles C4'-P-C4' energy: -47.236 flat angles P-C4'-P energy: -33.505 tors. eta vs tors. theta energy: -37.032 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -741.319244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.319244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.654770 (E_RNA) where: Base-Base interactions energy: -517.720 where: short stacking energy: -215.843 Base-Backbone interact. energy: -0.787 local terms energy: -224.148005 where: bonds (distance) C4'-P energy: -43.014 bonds (distance) P-C4' energy: -45.115 flat angles C4'-P-C4' energy: -52.854 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -56.573 Dist. restrs. and SS energy: 1.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -1109.408028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.408028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.499952 (E_RNA) where: Base-Base interactions energy: -762.327 where: short stacking energy: -328.386 Base-Backbone interact. energy: -1.526 local terms energy: -346.647123 where: bonds (distance) C4'-P energy: -57.400 bonds (distance) P-C4' energy: -66.558 flat angles C4'-P-C4' energy: -72.331 flat angles P-C4'-P energy: -50.411 tors. eta vs tors. theta energy: -99.947 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -1052.191502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.191502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.057760 (E_RNA) where: Base-Base interactions energy: -721.981 where: short stacking energy: -305.454 Base-Backbone interact. energy: -1.389 local terms energy: -329.688106 where: bonds (distance) C4'-P energy: -65.170 bonds (distance) P-C4' energy: -56.077 flat angles C4'-P-C4' energy: -67.928 flat angles P-C4'-P energy: -50.730 tors. eta vs tors. theta energy: -89.782 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -1028.708399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.708399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.329382 (E_RNA) where: Base-Base interactions energy: -682.487 where: short stacking energy: -299.045 Base-Backbone interact. energy: -0.526 local terms energy: -346.316254 where: bonds (distance) C4'-P energy: -68.188 bonds (distance) P-C4' energy: -61.724 flat angles C4'-P-C4' energy: -68.411 flat angles P-C4'-P energy: -51.699 tors. eta vs tors. theta energy: -96.294 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -978.934459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.934459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.159022 (E_RNA) where: Base-Base interactions energy: -669.703 where: short stacking energy: -300.486 Base-Backbone interact. energy: -1.043 local terms energy: -311.413179 where: bonds (distance) C4'-P energy: -62.622 bonds (distance) P-C4' energy: -58.668 flat angles C4'-P-C4' energy: -70.219 flat angles P-C4'-P energy: -37.381 tors. eta vs tors. theta energy: -82.522 Dist. restrs. and SS energy: 3.225 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -982.165906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.165906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.082822 (E_RNA) where: Base-Base interactions energy: -669.003 where: short stacking energy: -283.983 Base-Backbone interact. energy: 0.936 local terms energy: -316.015571 where: bonds (distance) C4'-P energy: -52.236 bonds (distance) P-C4' energy: -70.298 flat angles C4'-P-C4' energy: -64.752 flat angles P-C4'-P energy: -44.838 tors. eta vs tors. theta energy: -83.892 Dist. restrs. and SS energy: 1.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -884.192628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.192628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.866344 (E_RNA) where: Base-Base interactions energy: -602.795 where: short stacking energy: -244.558 Base-Backbone interact. energy: -0.441 local terms energy: -282.629729 where: bonds (distance) C4'-P energy: -54.954 bonds (distance) P-C4' energy: -52.034 flat angles C4'-P-C4' energy: -66.542 flat angles P-C4'-P energy: -39.431 tors. eta vs tors. theta energy: -69.668 Dist. restrs. and SS energy: 1.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -869.804512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.804512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.066470 (E_RNA) where: Base-Base interactions energy: -583.339 where: short stacking energy: -220.618 Base-Backbone interact. energy: -2.760 local terms energy: -284.967413 where: bonds (distance) C4'-P energy: -51.731 bonds (distance) P-C4' energy: -63.436 flat angles C4'-P-C4' energy: -62.046 flat angles P-C4'-P energy: -38.460 tors. eta vs tors. theta energy: -69.294 Dist. restrs. and SS energy: 1.262 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -836.199382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.199382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.786411 (E_RNA) where: Base-Base interactions energy: -566.832 where: short stacking energy: -228.397 Base-Backbone interact. energy: -1.332 local terms energy: -268.622239 where: bonds (distance) C4'-P energy: -54.819 bonds (distance) P-C4' energy: -57.117 flat angles C4'-P-C4' energy: -58.780 flat angles P-C4'-P energy: -31.634 tors. eta vs tors. theta energy: -66.272 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -747.537476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.537476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.973179 (E_RNA) where: Base-Base interactions energy: -521.421 where: short stacking energy: -194.745 Base-Backbone interact. energy: -1.226 local terms energy: -225.326593 where: bonds (distance) C4'-P energy: -47.015 bonds (distance) P-C4' energy: -48.250 flat angles C4'-P-C4' energy: -43.192 flat angles P-C4'-P energy: -33.646 tors. eta vs tors. theta energy: -53.223 Dist. restrs. and SS energy: 0.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -742.101515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.101515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.198637 (E_RNA) where: Base-Base interactions energy: -521.077 where: short stacking energy: -218.279 Base-Backbone interact. energy: -0.446 local terms energy: -221.675991 where: bonds (distance) C4'-P energy: -44.267 bonds (distance) P-C4' energy: -39.660 flat angles C4'-P-C4' energy: -51.561 flat angles P-C4'-P energy: -24.041 tors. eta vs tors. theta energy: -62.147 Dist. restrs. and SS energy: 1.097 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -1113.352350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.352350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.634625 (E_RNA) where: Base-Base interactions energy: -761.819 where: short stacking energy: -329.090 Base-Backbone interact. energy: -3.287 local terms energy: -349.528781 where: bonds (distance) C4'-P energy: -62.968 bonds (distance) P-C4' energy: -72.034 flat angles C4'-P-C4' energy: -73.150 flat angles P-C4'-P energy: -41.978 tors. eta vs tors. theta energy: -99.399 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -1035.845096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.845096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.817711 (E_RNA) where: Base-Base interactions energy: -713.632 where: short stacking energy: -295.437 Base-Backbone interact. energy: -2.119 local terms energy: -321.066583 where: bonds (distance) C4'-P energy: -66.488 bonds (distance) P-C4' energy: -55.541 flat angles C4'-P-C4' energy: -67.966 flat angles P-C4'-P energy: -41.406 tors. eta vs tors. theta energy: -89.665 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -1056.120639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.120639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.516408 (E_RNA) where: Base-Base interactions energy: -728.767 where: short stacking energy: -313.469 Base-Backbone interact. energy: -0.859 local terms energy: -327.890963 where: bonds (distance) C4'-P energy: -67.600 bonds (distance) P-C4' energy: -53.618 flat angles C4'-P-C4' energy: -70.943 flat angles P-C4'-P energy: -40.071 tors. eta vs tors. theta energy: -95.658 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -995.815707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.815707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.972683 (E_RNA) where: Base-Base interactions energy: -676.960 where: short stacking energy: -284.367 Base-Backbone interact. energy: 1.032 local terms energy: -321.044357 where: bonds (distance) C4'-P energy: -55.392 bonds (distance) P-C4' energy: -54.479 flat angles C4'-P-C4' energy: -69.172 flat angles P-C4'-P energy: -51.170 tors. eta vs tors. theta energy: -90.831 Dist. restrs. and SS energy: 1.157 (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: 3 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -970.904721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.904721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.724371 (E_RNA) where: Base-Base interactions energy: -684.978 where: short stacking energy: -287.142 Base-Backbone interact. energy: 0.269 local terms energy: -289.015465 where: bonds (distance) C4'-P energy: -54.202 bonds (distance) P-C4' energy: -56.717 flat angles C4'-P-C4' energy: -61.015 flat angles P-C4'-P energy: -31.898 tors. eta vs tors. theta energy: -85.184 Dist. restrs. and SS energy: 2.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -885.817740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.817740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.610267 (E_RNA) where: Base-Base interactions energy: -605.055 where: short stacking energy: -246.643 Base-Backbone interact. energy: -1.637 local terms energy: -280.917624 where: bonds (distance) C4'-P energy: -58.462 bonds (distance) P-C4' energy: -56.409 flat angles C4'-P-C4' energy: -61.082 flat angles P-C4'-P energy: -39.521 tors. eta vs tors. theta energy: -65.443 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -879.468315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.468315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.292956 (E_RNA) where: Base-Base interactions energy: -612.760 where: short stacking energy: -245.093 Base-Backbone interact. energy: -1.154 local terms energy: -266.379757 where: bonds (distance) C4'-P energy: -46.717 bonds (distance) P-C4' energy: -52.423 flat angles C4'-P-C4' energy: -54.032 flat angles P-C4'-P energy: -42.965 tors. eta vs tors. theta energy: -70.243 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -823.771121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.771121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.766570 (E_RNA) where: Base-Base interactions energy: -559.515 where: short stacking energy: -227.128 Base-Backbone interact. energy: -2.052 local terms energy: -263.199841 where: bonds (distance) C4'-P energy: -52.625 bonds (distance) P-C4' energy: -45.603 flat angles C4'-P-C4' energy: -61.731 flat angles P-C4'-P energy: -44.015 tors. eta vs tors. theta energy: -59.225 Dist. restrs. and SS energy: 0.995 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -791.214311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.214311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.388629 (E_RNA) where: Base-Base interactions energy: -558.671 where: short stacking energy: -225.434 Base-Backbone interact. energy: -0.634 local terms energy: -233.083298 where: bonds (distance) C4'-P energy: -56.448 bonds (distance) P-C4' energy: -37.376 flat angles C4'-P-C4' energy: -49.779 flat angles P-C4'-P energy: -35.942 tors. eta vs tors. theta energy: -53.539 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -740.448810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.448810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.675466 (E_RNA) where: Base-Base interactions energy: -517.021 where: short stacking energy: -206.343 Base-Backbone interact. energy: -1.338 local terms energy: -223.316080 where: bonds (distance) C4'-P energy: -42.879 bonds (distance) P-C4' energy: -54.776 flat angles C4'-P-C4' energy: -53.933 flat angles P-C4'-P energy: -20.513 tors. eta vs tors. theta energy: -51.215 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -1116.029377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.029377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.701927 (E_RNA) where: Base-Base interactions energy: -752.894 where: short stacking energy: -315.874 Base-Backbone interact. energy: -1.844 local terms energy: -362.963832 where: bonds (distance) C4'-P energy: -63.918 bonds (distance) P-C4' energy: -71.532 flat angles C4'-P-C4' energy: -75.872 flat angles P-C4'-P energy: -54.999 tors. eta vs tors. theta energy: -96.643 Dist. restrs. and SS energy: 1.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -1064.493401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.493401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.000031 (E_RNA) where: Base-Base interactions energy: -731.527 where: short stacking energy: -291.823 Base-Backbone interact. energy: -0.857 local terms energy: -333.615756 where: bonds (distance) C4'-P energy: -59.118 bonds (distance) P-C4' energy: -70.913 flat angles C4'-P-C4' energy: -62.981 flat angles P-C4'-P energy: -48.883 tors. eta vs tors. theta energy: -91.721 Dist. restrs. and SS energy: 1.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -1029.747593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.747593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.289103 (E_RNA) where: Base-Base interactions energy: -698.932 where: short stacking energy: -291.876 Base-Backbone interact. energy: 0.045 local terms energy: -331.402375 where: bonds (distance) C4'-P energy: -57.072 bonds (distance) P-C4' energy: -62.939 flat angles C4'-P-C4' energy: -71.091 flat angles P-C4'-P energy: -51.826 tors. eta vs tors. theta energy: -88.474 Dist. restrs. and SS energy: 0.542 (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: 10 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -986.160175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.160175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.203205 (E_RNA) where: Base-Base interactions energy: -680.515 where: short stacking energy: -293.173 Base-Backbone interact. energy: -1.862 local terms energy: -304.826814 where: bonds (distance) C4'-P energy: -63.661 bonds (distance) P-C4' energy: -54.739 flat angles C4'-P-C4' energy: -63.064 flat angles P-C4'-P energy: -40.088 tors. eta vs tors. theta energy: -83.275 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -952.582942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.582942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.903173 (E_RNA) where: Base-Base interactions energy: -672.531 where: short stacking energy: -284.070 Base-Backbone interact. energy: -0.872 local terms energy: -280.499204 where: bonds (distance) C4'-P energy: -47.599 bonds (distance) P-C4' energy: -59.845 flat angles C4'-P-C4' energy: -54.021 flat angles P-C4'-P energy: -34.580 tors. eta vs tors. theta energy: -84.455 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -898.573902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.573902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.495213 (E_RNA) where: Base-Base interactions energy: -630.968 where: short stacking energy: -240.919 Base-Backbone interact. energy: -1.399 local terms energy: -267.127664 where: bonds (distance) C4'-P energy: -60.670 bonds (distance) P-C4' energy: -48.018 flat angles C4'-P-C4' energy: -63.983 flat angles P-C4'-P energy: -36.827 tors. eta vs tors. theta energy: -57.630 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -854.435772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.435772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.438770 (E_RNA) where: Base-Base interactions energy: -600.881 where: short stacking energy: -250.482 Base-Backbone interact. energy: -1.101 local terms energy: -255.456626 where: bonds (distance) C4'-P energy: -41.099 bonds (distance) P-C4' energy: -47.853 flat angles C4'-P-C4' energy: -62.001 flat angles P-C4'-P energy: -39.618 tors. eta vs tors. theta energy: -64.886 Dist. restrs. and SS energy: 3.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -830.162746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.162746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.253796 (E_RNA) where: Base-Base interactions energy: -553.260 where: short stacking energy: -226.560 Base-Backbone interact. energy: -1.843 local terms energy: -277.151251 where: bonds (distance) C4'-P energy: -52.723 bonds (distance) P-C4' energy: -44.490 flat angles C4'-P-C4' energy: -63.521 flat angles P-C4'-P energy: -43.308 tors. eta vs tors. theta energy: -73.110 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -789.924990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.924990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.528680 (E_RNA) where: Base-Base interactions energy: -535.098 where: short stacking energy: -220.228 Base-Backbone interact. energy: 1.741 local terms energy: -257.171981 where: bonds (distance) C4'-P energy: -50.199 bonds (distance) P-C4' energy: -47.418 flat angles C4'-P-C4' energy: -65.453 flat angles P-C4'-P energy: -38.743 tors. eta vs tors. theta energy: -55.358 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -741.552302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.552302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.979312 (E_RNA) where: Base-Base interactions energy: -509.797 where: short stacking energy: -187.004 Base-Backbone interact. energy: 1.050 local terms energy: -234.231378 where: bonds (distance) C4'-P energy: -53.519 bonds (distance) P-C4' energy: -48.597 flat angles C4'-P-C4' energy: -60.269 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -53.120 Dist. restrs. and SS energy: 1.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -1106.776276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.776276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.211096 (E_RNA) where: Base-Base interactions energy: -751.738 where: short stacking energy: -314.736 Base-Backbone interact. energy: -0.444 local terms energy: -356.029120 where: bonds (distance) C4'-P energy: -63.515 bonds (distance) P-C4' energy: -65.463 flat angles C4'-P-C4' energy: -71.408 flat angles P-C4'-P energy: -52.214 tors. eta vs tors. theta energy: -103.430 Dist. restrs. and SS energy: 1.435 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -1053.892655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.892655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.620881 (E_RNA) where: Base-Base interactions energy: -709.008 where: short stacking energy: -309.749 Base-Backbone interact. energy: -2.209 local terms energy: -343.403164 where: bonds (distance) C4'-P energy: -64.052 bonds (distance) P-C4' energy: -64.884 flat angles C4'-P-C4' energy: -72.481 flat angles P-C4'-P energy: -51.719 tors. eta vs tors. theta energy: -90.266 Dist. restrs. and SS energy: 0.728 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -1040.222583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.222583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.805840 (E_RNA) where: Base-Base interactions energy: -721.543 where: short stacking energy: -289.423 Base-Backbone interact. energy: -0.565 local terms energy: -319.697293 where: bonds (distance) C4'-P energy: -51.777 bonds (distance) P-C4' energy: -59.143 flat angles C4'-P-C4' energy: -66.283 flat angles P-C4'-P energy: -45.494 tors. eta vs tors. theta energy: -97.000 Dist. restrs. and SS energy: 1.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -969.496692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.496692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -971.133636 (E_RNA) where: Base-Base interactions energy: -661.567 where: short stacking energy: -275.515 Base-Backbone interact. energy: -1.014 local terms energy: -308.552784 where: bonds (distance) C4'-P energy: -61.025 bonds (distance) P-C4' energy: -68.008 flat angles C4'-P-C4' energy: -58.275 flat angles P-C4'-P energy: -38.720 tors. eta vs tors. theta energy: -82.524 Dist. restrs. and SS energy: 1.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -976.751340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.751340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.018465 (E_RNA) where: Base-Base interactions energy: -675.839 where: short stacking energy: -263.866 Base-Backbone interact. energy: 1.082 local terms energy: -303.261309 where: bonds (distance) C4'-P energy: -59.830 bonds (distance) P-C4' energy: -56.424 flat angles C4'-P-C4' energy: -66.741 flat angles P-C4'-P energy: -37.618 tors. eta vs tors. theta energy: -82.648 Dist. restrs. and SS energy: 1.267 (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: 6 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -937.925681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.925681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.465785 (E_RNA) where: Base-Base interactions energy: -627.169 where: short stacking energy: -260.141 Base-Backbone interact. energy: -1.602 local terms energy: -310.695039 where: bonds (distance) C4'-P energy: -64.609 bonds (distance) P-C4' energy: -52.259 flat angles C4'-P-C4' energy: -67.251 flat angles P-C4'-P energy: -44.360 tors. eta vs tors. theta energy: -82.216 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -876.787038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.787038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.330070 (E_RNA) where: Base-Base interactions energy: -617.473 where: short stacking energy: -245.809 Base-Backbone interact. energy: -0.686 local terms energy: -259.171945 where: bonds (distance) C4'-P energy: -51.193 bonds (distance) P-C4' energy: -48.866 flat angles C4'-P-C4' energy: -58.663 flat angles P-C4'-P energy: -36.649 tors. eta vs tors. theta energy: -63.801 Dist. restrs. and SS energy: 0.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -811.704398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.704398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.181176 (E_RNA) where: Base-Base interactions energy: -540.909 where: short stacking energy: -223.249 Base-Backbone interact. energy: -0.020 local terms energy: -272.252287 where: bonds (distance) C4'-P energy: -50.719 bonds (distance) P-C4' energy: -61.603 flat angles C4'-P-C4' energy: -56.939 flat angles P-C4'-P energy: -38.013 tors. eta vs tors. theta energy: -64.978 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -782.137350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.137350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.226851 (E_RNA) where: Base-Base interactions energy: -540.036 where: short stacking energy: -213.054 Base-Backbone interact. energy: -0.764 local terms energy: -242.426390 where: bonds (distance) C4'-P energy: -45.735 bonds (distance) P-C4' energy: -39.097 flat angles C4'-P-C4' energy: -55.482 flat angles P-C4'-P energy: -41.509 tors. eta vs tors. theta energy: -60.604 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -741.232862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.232862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.857961 (E_RNA) where: Base-Base interactions energy: -488.902 where: short stacking energy: -209.346 Base-Backbone interact. energy: 0.409 local terms energy: -254.365466 where: bonds (distance) C4'-P energy: -38.452 bonds (distance) P-C4' energy: -55.111 flat angles C4'-P-C4' energy: -59.309 flat angles P-C4'-P energy: -38.415 tors. eta vs tors. theta energy: -63.079 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -1133.068539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.068539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.754185 (E_RNA) where: Base-Base interactions energy: -766.784 where: short stacking energy: -330.145 Base-Backbone interact. energy: 2.097 local terms energy: -369.067432 where: bonds (distance) C4'-P energy: -72.516 bonds (distance) P-C4' energy: -66.615 flat angles C4'-P-C4' energy: -72.662 flat angles P-C4'-P energy: -53.150 tors. eta vs tors. theta energy: -104.124 Dist. restrs. and SS energy: 0.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -1084.538776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.538776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.932995 (E_RNA) where: Base-Base interactions energy: -744.232 where: short stacking energy: -301.581 Base-Backbone interact. energy: -1.312 local terms energy: -340.389596 where: bonds (distance) C4'-P energy: -57.083 bonds (distance) P-C4' energy: -63.660 flat angles C4'-P-C4' energy: -73.770 flat angles P-C4'-P energy: -50.966 tors. eta vs tors. theta energy: -94.910 Dist. restrs. and SS energy: 1.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -1024.474229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.474229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.621690 (E_RNA) where: Base-Base interactions energy: -698.245 where: short stacking energy: -297.463 Base-Backbone interact. energy: 2.330 local terms energy: -330.705906 where: bonds (distance) C4'-P energy: -54.130 bonds (distance) P-C4' energy: -65.889 flat angles C4'-P-C4' energy: -81.233 flat angles P-C4'-P energy: -38.093 tors. eta vs tors. theta energy: -91.360 Dist. restrs. and SS energy: 2.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -1019.206282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.206282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.570828 (E_RNA) where: Base-Base interactions energy: -704.290 where: short stacking energy: -282.229 Base-Backbone interact. energy: 0.288 local terms energy: -317.568787 where: bonds (distance) C4'-P energy: -56.174 bonds (distance) P-C4' energy: -64.125 flat angles C4'-P-C4' energy: -57.898 flat angles P-C4'-P energy: -39.719 tors. eta vs tors. theta energy: -99.653 Dist. restrs. and SS energy: 2.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -951.017467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.017467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.471049 (E_RNA) where: Base-Base interactions energy: -652.171 where: short stacking energy: -268.001 Base-Backbone interact. energy: -2.488 local terms energy: -296.812053 where: bonds (distance) C4'-P energy: -54.799 bonds (distance) P-C4' energy: -51.376 flat angles C4'-P-C4' energy: -65.625 flat angles P-C4'-P energy: -39.235 tors. eta vs tors. theta energy: -85.777 Dist. restrs. and SS energy: 0.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -943.821685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.821685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.424303 (E_RNA) where: Base-Base interactions energy: -653.193 where: short stacking energy: -284.698 Base-Backbone interact. energy: -0.239 local terms energy: -291.992603 where: bonds (distance) C4'-P energy: -50.482 bonds (distance) P-C4' energy: -59.180 flat angles C4'-P-C4' energy: -58.610 flat angles P-C4'-P energy: -30.903 tors. eta vs tors. theta energy: -92.817 Dist. restrs. and SS energy: 1.603 (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: 5 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -868.735667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.735667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.696412 (E_RNA) where: Base-Base interactions energy: -602.988 where: short stacking energy: -246.591 Base-Backbone interact. energy: -2.311 local terms energy: -264.397378 where: bonds (distance) C4'-P energy: -51.309 bonds (distance) P-C4' energy: -41.160 flat angles C4'-P-C4' energy: -58.452 flat angles P-C4'-P energy: -45.491 tors. eta vs tors. theta energy: -67.985 Dist. restrs. and SS energy: 0.961 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -808.676824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.676824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.539101 (E_RNA) where: Base-Base interactions energy: -563.123 where: short stacking energy: -234.283 Base-Backbone interact. energy: -0.617 local terms energy: -245.799070 where: bonds (distance) C4'-P energy: -43.736 bonds (distance) P-C4' energy: -53.373 flat angles C4'-P-C4' energy: -48.495 flat angles P-C4'-P energy: -39.835 tors. eta vs tors. theta energy: -60.359 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -763.277855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.277855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.442743 (E_RNA) where: Base-Base interactions energy: -524.664 where: short stacking energy: -211.433 Base-Backbone interact. energy: 0.136 local terms energy: -239.915339 where: bonds (distance) C4'-P energy: -44.231 bonds (distance) P-C4' energy: -49.806 flat angles C4'-P-C4' energy: -53.699 flat angles P-C4'-P energy: -35.646 tors. eta vs tors. theta energy: -56.533 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 263 Temperature: 1.350000 Total energy: -733.450915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.450915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.095615 (E_RNA) where: Base-Base interactions energy: -503.395 where: short stacking energy: -212.749 Base-Backbone interact. energy: -0.467 local terms energy: -232.233834 where: bonds (distance) C4'-P energy: -35.788 bonds (distance) P-C4' energy: -47.085 flat angles C4'-P-C4' energy: -54.474 flat angles P-C4'-P energy: -37.795 tors. eta vs tors. theta energy: -57.091 Dist. restrs. and SS energy: 2.645 (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: 7 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -1093.221139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.221139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.977285 (E_RNA) where: Base-Base interactions energy: -743.691 where: short stacking energy: -309.434 Base-Backbone interact. energy: -1.667 local terms energy: -348.618592 where: bonds (distance) C4'-P energy: -65.229 bonds (distance) P-C4' energy: -66.554 flat angles C4'-P-C4' energy: -68.901 flat angles P-C4'-P energy: -53.389 tors. eta vs tors. theta energy: -94.546 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -1106.451989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.451989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.071823 (E_RNA) where: Base-Base interactions energy: -755.348 where: short stacking energy: -319.519 Base-Backbone interact. energy: -4.047 local terms energy: -348.676478 where: bonds (distance) C4'-P energy: -63.325 bonds (distance) P-C4' energy: -66.605 flat angles C4'-P-C4' energy: -71.678 flat angles P-C4'-P energy: -49.194 tors. eta vs tors. theta energy: -97.875 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -1040.884449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.884449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.933654 (E_RNA) where: Base-Base interactions energy: -713.038 where: short stacking energy: -295.501 Base-Backbone interact. energy: 0.598 local terms energy: -329.493510 where: bonds (distance) C4'-P energy: -56.560 bonds (distance) P-C4' energy: -65.431 flat angles C4'-P-C4' energy: -67.739 flat angles P-C4'-P energy: -51.677 tors. eta vs tors. theta energy: -88.087 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -1006.699215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.699215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.732864 (E_RNA) where: Base-Base interactions energy: -690.907 where: short stacking energy: -285.568 Base-Backbone interact. energy: -1.354 local terms energy: -316.472194 where: bonds (distance) C4'-P energy: -60.262 bonds (distance) P-C4' energy: -53.024 flat angles C4'-P-C4' energy: -71.401 flat angles P-C4'-P energy: -45.186 tors. eta vs tors. theta energy: -86.598 Dist. restrs. and SS energy: 2.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -943.452797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.452797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.042986 (E_RNA) where: Base-Base interactions energy: -634.006 where: short stacking energy: -267.820 Base-Backbone interact. energy: -1.519 local terms energy: -309.518120 where: bonds (distance) C4'-P energy: -51.779 bonds (distance) P-C4' energy: -56.234 flat angles C4'-P-C4' energy: -68.688 flat angles P-C4'-P energy: -46.607 tors. eta vs tors. theta energy: -86.210 Dist. restrs. and SS energy: 1.590 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -902.943561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.943561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.302625 (E_RNA) where: Base-Base interactions energy: -640.218 where: short stacking energy: -247.616 Base-Backbone interact. energy: -0.723 local terms energy: -262.361157 where: bonds (distance) C4'-P energy: -42.242 bonds (distance) P-C4' energy: -46.018 flat angles C4'-P-C4' energy: -59.386 flat angles P-C4'-P energy: -37.767 tors. eta vs tors. theta energy: -76.948 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -881.591635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.591635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.778734 (E_RNA) where: Base-Base interactions energy: -607.363 where: short stacking energy: -272.758 Base-Backbone interact. energy: -1.458 local terms energy: -273.958163 where: bonds (distance) C4'-P energy: -55.911 bonds (distance) P-C4' energy: -42.320 flat angles C4'-P-C4' energy: -65.781 flat angles P-C4'-P energy: -35.699 tors. eta vs tors. theta energy: -74.247 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -788.426888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.426888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.262531 (E_RNA) where: Base-Base interactions energy: -539.185 where: short stacking energy: -217.284 Base-Backbone interact. energy: -0.877 local terms energy: -249.200565 where: bonds (distance) C4'-P energy: -41.003 bonds (distance) P-C4' energy: -61.744 flat angles C4'-P-C4' energy: -56.487 flat angles P-C4'-P energy: -29.129 tors. eta vs tors. theta energy: -60.838 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -759.589017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.589017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.942455 (E_RNA) where: Base-Base interactions energy: -514.724 where: short stacking energy: -216.342 Base-Backbone interact. energy: -0.248 local terms energy: -245.970955 where: bonds (distance) C4'-P energy: -48.941 bonds (distance) P-C4' energy: -27.861 flat angles C4'-P-C4' energy: -66.924 flat angles P-C4'-P energy: -36.581 tors. eta vs tors. theta energy: -65.664 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -702.846899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.846899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.863136 (E_RNA) where: Base-Base interactions energy: -480.140 where: short stacking energy: -199.671 Base-Backbone interact. energy: 4.672 local terms energy: -232.395451 where: bonds (distance) C4'-P energy: -48.110 bonds (distance) P-C4' energy: -56.354 flat angles C4'-P-C4' energy: -42.221 flat angles P-C4'-P energy: -26.671 tors. eta vs tors. theta energy: -59.040 Dist. restrs. and SS energy: 5.016 (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: 7 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -1090.771965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.771965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.151551 (E_RNA) where: Base-Base interactions energy: -752.200 where: short stacking energy: -315.796 Base-Backbone interact. energy: -1.938 local terms energy: -338.013495 where: bonds (distance) C4'-P energy: -53.014 bonds (distance) P-C4' energy: -64.735 flat angles C4'-P-C4' energy: -77.108 flat angles P-C4'-P energy: -48.264 tors. eta vs tors. theta energy: -94.892 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -1089.179451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.179451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.643305 (E_RNA) where: Base-Base interactions energy: -767.552 where: short stacking energy: -320.275 Base-Backbone interact. energy: -1.524 local terms energy: -321.566883 where: bonds (distance) C4'-P energy: -55.098 bonds (distance) P-C4' energy: -48.548 flat angles C4'-P-C4' energy: -71.286 flat angles P-C4'-P energy: -47.399 tors. eta vs tors. theta energy: -99.235 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -1033.384310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.384310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.467801 (E_RNA) where: Base-Base interactions energy: -694.979 where: short stacking energy: -291.116 Base-Backbone interact. energy: -1.087 local terms energy: -338.401865 where: bonds (distance) C4'-P energy: -61.594 bonds (distance) P-C4' energy: -70.514 flat angles C4'-P-C4' energy: -68.068 flat angles P-C4'-P energy: -51.037 tors. eta vs tors. theta energy: -87.189 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -1013.441502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.441502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.398203 (E_RNA) where: Base-Base interactions energy: -685.067 where: short stacking energy: -298.353 Base-Backbone interact. energy: -0.865 local terms energy: -329.465970 where: bonds (distance) C4'-P energy: -58.625 bonds (distance) P-C4' energy: -63.600 flat angles C4'-P-C4' energy: -71.768 flat angles P-C4'-P energy: -40.447 tors. eta vs tors. theta energy: -95.026 Dist. restrs. and SS energy: 1.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -955.090922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.090922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.193862 (E_RNA) where: Base-Base interactions energy: -646.542 where: short stacking energy: -268.571 Base-Backbone interact. energy: 0.844 local terms energy: -311.496201 where: bonds (distance) C4'-P energy: -58.981 bonds (distance) P-C4' energy: -69.165 flat angles C4'-P-C4' energy: -56.927 flat angles P-C4'-P energy: -36.978 tors. eta vs tors. theta energy: -89.445 Dist. restrs. and SS energy: 2.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -927.276187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.276187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.659471 (E_RNA) where: Base-Base interactions energy: -622.683 where: short stacking energy: -259.418 Base-Backbone interact. energy: -0.863 local terms energy: -305.112725 where: bonds (distance) C4'-P energy: -59.456 bonds (distance) P-C4' energy: -57.187 flat angles C4'-P-C4' energy: -63.845 flat angles P-C4'-P energy: -47.246 tors. eta vs tors. theta energy: -77.378 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -865.740821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.740821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.158184 (E_RNA) where: Base-Base interactions energy: -582.580 where: short stacking energy: -240.075 Base-Backbone interact. energy: 1.683 local terms energy: -285.261284 where: bonds (distance) C4'-P energy: -52.829 bonds (distance) P-C4' energy: -56.739 flat angles C4'-P-C4' energy: -58.096 flat angles P-C4'-P energy: -44.400 tors. eta vs tors. theta energy: -73.198 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -774.789655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.789655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.185903 (E_RNA) where: Base-Base interactions energy: -532.098 where: short stacking energy: -213.129 Base-Backbone interact. energy: 0.773 local terms energy: -244.861245 where: bonds (distance) C4'-P energy: -49.344 bonds (distance) P-C4' energy: -38.136 flat angles C4'-P-C4' energy: -64.888 flat angles P-C4'-P energy: -40.543 tors. eta vs tors. theta energy: -51.950 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -786.276579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.276579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.684420 (E_RNA) where: Base-Base interactions energy: -567.260 where: short stacking energy: -220.477 Base-Backbone interact. energy: -0.443 local terms energy: -218.981728 where: bonds (distance) C4'-P energy: -25.863 bonds (distance) P-C4' energy: -43.711 flat angles C4'-P-C4' energy: -53.654 flat angles P-C4'-P energy: -36.962 tors. eta vs tors. theta energy: -58.791 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -746.849141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.849141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.340382 (E_RNA) where: Base-Base interactions energy: -508.408 where: short stacking energy: -215.645 Base-Backbone interact. energy: -0.684 local terms energy: -239.248362 where: bonds (distance) C4'-P energy: -58.453 bonds (distance) P-C4' energy: -41.795 flat angles C4'-P-C4' energy: -53.381 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -59.870 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -1104.244584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.244584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.492111 (E_RNA) where: Base-Base interactions energy: -758.562 where: short stacking energy: -324.316 Base-Backbone interact. energy: -2.194 local terms energy: -344.736648 where: bonds (distance) C4'-P energy: -60.570 bonds (distance) P-C4' energy: -62.520 flat angles C4'-P-C4' energy: -74.205 flat angles P-C4'-P energy: -42.084 tors. eta vs tors. theta energy: -105.358 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -1053.249487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.249487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.444651 (E_RNA) where: Base-Base interactions energy: -715.138 where: short stacking energy: -311.711 Base-Backbone interact. energy: -0.854 local terms energy: -338.452464 where: bonds (distance) C4'-P energy: -63.558 bonds (distance) P-C4' energy: -60.407 flat angles C4'-P-C4' energy: -70.076 flat angles P-C4'-P energy: -52.526 tors. eta vs tors. theta energy: -91.885 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -1037.861174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.861174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.680959 (E_RNA) where: Base-Base interactions energy: -703.996 where: short stacking energy: -305.439 Base-Backbone interact. energy: -1.276 local terms energy: -333.409576 where: bonds (distance) C4'-P energy: -60.664 bonds (distance) P-C4' energy: -67.067 flat angles C4'-P-C4' energy: -69.017 flat angles P-C4'-P energy: -43.677 tors. eta vs tors. theta energy: -92.984 Dist. restrs. and SS energy: 0.820 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -1039.182264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.182264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.687244 (E_RNA) where: Base-Base interactions energy: -719.208 where: short stacking energy: -300.025 Base-Backbone interact. energy: -0.704 local terms energy: -320.774772 where: bonds (distance) C4'-P energy: -57.913 bonds (distance) P-C4' energy: -51.942 flat angles C4'-P-C4' energy: -73.628 flat angles P-C4'-P energy: -42.124 tors. eta vs tors. theta energy: -95.168 Dist. restrs. and SS energy: 1.505 (S_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: 266 Temperature: 1.100000 Total energy: -952.004144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.004144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.663994 (E_RNA) where: Base-Base interactions energy: -650.323 where: short stacking energy: -270.353 Base-Backbone interact. energy: -0.298 local terms energy: -302.043021 where: bonds (distance) C4'-P energy: -58.554 bonds (distance) P-C4' energy: -53.411 flat angles C4'-P-C4' energy: -61.257 flat angles P-C4'-P energy: -49.138 tors. eta vs tors. theta energy: -79.682 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -900.078384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.078384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.397083 (E_RNA) where: Base-Base interactions energy: -609.907 where: short stacking energy: -244.596 Base-Backbone interact. energy: -2.598 local terms energy: -288.892149 where: bonds (distance) C4'-P energy: -52.030 bonds (distance) P-C4' energy: -48.149 flat angles C4'-P-C4' energy: -62.473 flat angles P-C4'-P energy: -50.715 tors. eta vs tors. theta energy: -75.524 Dist. restrs. and SS energy: 1.319 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -783.996542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.996542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.111517 (E_RNA) where: Base-Base interactions energy: -509.016 where: short stacking energy: -211.666 Base-Backbone interact. energy: -0.130 local terms energy: -275.965500 where: bonds (distance) C4'-P energy: -54.584 bonds (distance) P-C4' energy: -62.712 flat angles C4'-P-C4' energy: -57.738 flat angles P-C4'-P energy: -41.845 tors. eta vs tors. theta energy: -59.087 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -817.644720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.644720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.230571 (E_RNA) where: Base-Base interactions energy: -571.924 where: short stacking energy: -235.996 Base-Backbone interact. energy: -0.592 local terms energy: -245.714804 where: bonds (distance) C4'-P energy: -47.308 bonds (distance) P-C4' energy: -51.670 flat angles C4'-P-C4' energy: -55.272 flat angles P-C4'-P energy: -36.093 tors. eta vs tors. theta energy: -55.372 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -820.177244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.177244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.199014 (E_RNA) where: Base-Base interactions energy: -569.688 where: short stacking energy: -246.160 Base-Backbone interact. energy: -0.433 local terms energy: -251.077808 where: bonds (distance) C4'-P energy: -44.301 bonds (distance) P-C4' energy: -51.996 flat angles C4'-P-C4' energy: -54.837 flat angles P-C4'-P energy: -38.591 tors. eta vs tors. theta energy: -61.352 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -738.222071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.222071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.477213 (E_RNA) where: Base-Base interactions energy: -491.405 where: short stacking energy: -203.508 Base-Backbone interact. energy: -1.294 local terms energy: -246.777618 where: bonds (distance) C4'-P energy: -39.984 bonds (distance) P-C4' energy: -51.784 flat angles C4'-P-C4' energy: -57.780 flat angles P-C4'-P energy: -28.244 tors. eta vs tors. theta energy: -68.985 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -1121.628524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.628524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.413944 (E_RNA) where: Base-Base interactions energy: -768.554 where: short stacking energy: -321.350 Base-Backbone interact. energy: -0.648 local terms energy: -353.211970 where: bonds (distance) C4'-P energy: -69.105 bonds (distance) P-C4' energy: -72.219 flat angles C4'-P-C4' energy: -72.139 flat angles P-C4'-P energy: -46.774 tors. eta vs tors. theta energy: -92.975 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -1047.562759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.562759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.632496 (E_RNA) where: Base-Base interactions energy: -719.739 where: short stacking energy: -308.203 Base-Backbone interact. energy: -0.673 local terms energy: -328.220690 where: bonds (distance) C4'-P energy: -63.503 bonds (distance) P-C4' energy: -62.199 flat angles C4'-P-C4' energy: -59.960 flat angles P-C4'-P energy: -51.017 tors. eta vs tors. theta energy: -91.542 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -1050.956088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.956088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.871668 (E_RNA) where: Base-Base interactions energy: -719.672 where: short stacking energy: -307.115 Base-Backbone interact. energy: -1.707 local terms energy: -330.492785 where: bonds (distance) C4'-P energy: -68.052 bonds (distance) P-C4' energy: -51.680 flat angles C4'-P-C4' energy: -74.169 flat angles P-C4'-P energy: -39.773 tors. eta vs tors. theta energy: -96.817 Dist. restrs. and SS energy: 0.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -1025.265469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.265469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.143998 (E_RNA) where: Base-Base interactions energy: -708.789 where: short stacking energy: -302.242 Base-Backbone interact. energy: -1.451 local terms energy: -317.903930 where: bonds (distance) C4'-P energy: -55.175 bonds (distance) P-C4' energy: -66.142 flat angles C4'-P-C4' energy: -67.574 flat angles P-C4'-P energy: -35.923 tors. eta vs tors. theta energy: -93.091 Dist. restrs. and SS energy: 2.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -990.857540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.857540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.711207 (E_RNA) where: Base-Base interactions energy: -671.968 where: short stacking energy: -292.400 Base-Backbone interact. energy: -0.711 local terms energy: -319.032612 where: bonds (distance) C4'-P energy: -53.969 bonds (distance) P-C4' energy: -62.053 flat angles C4'-P-C4' energy: -72.314 flat angles P-C4'-P energy: -43.652 tors. eta vs tors. theta energy: -87.045 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -882.369200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.369200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.582248 (E_RNA) where: Base-Base interactions energy: -588.720 where: short stacking energy: -234.269 Base-Backbone interact. energy: 0.079 local terms energy: -294.941495 where: bonds (distance) C4'-P energy: -54.547 bonds (distance) P-C4' energy: -61.287 flat angles C4'-P-C4' energy: -61.803 flat angles P-C4'-P energy: -42.783 tors. eta vs tors. theta energy: -74.522 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -839.364007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.364007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.639488 (E_RNA) where: Base-Base interactions energy: -568.949 where: short stacking energy: -229.322 Base-Backbone interact. energy: 6.191 local terms energy: -277.881582 where: bonds (distance) C4'-P energy: -61.799 bonds (distance) P-C4' energy: -55.798 flat angles C4'-P-C4' energy: -60.844 flat angles P-C4'-P energy: -35.856 tors. eta vs tors. theta energy: -63.585 Dist. restrs. and SS energy: 1.275 (S_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: 267 Temperature: 1.250000 Total energy: -798.408758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.408758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.520828 (E_RNA) where: Base-Base interactions energy: -531.026 where: short stacking energy: -224.214 Base-Backbone interact. energy: -0.656 local terms energy: -267.839293 where: bonds (distance) C4'-P energy: -59.125 bonds (distance) P-C4' energy: -47.229 flat angles C4'-P-C4' energy: -62.540 flat angles P-C4'-P energy: -33.018 tors. eta vs tors. theta energy: -65.927 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -799.130725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.130725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.402281 (E_RNA) where: Base-Base interactions energy: -544.248 where: short stacking energy: -206.638 Base-Backbone interact. energy: -2.352 local terms energy: -252.802454 where: bonds (distance) C4'-P energy: -57.421 bonds (distance) P-C4' energy: -49.674 flat angles C4'-P-C4' energy: -60.342 flat angles P-C4'-P energy: -27.544 tors. eta vs tors. theta energy: -57.821 Dist. restrs. and SS energy: 0.272 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -703.259294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.259294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.682420 (E_RNA) where: Base-Base interactions energy: -453.358 where: short stacking energy: -194.292 Base-Backbone interact. energy: 1.857 local terms energy: -255.182081 where: bonds (distance) C4'-P energy: -54.451 bonds (distance) P-C4' energy: -60.273 flat angles C4'-P-C4' energy: -51.423 flat angles P-C4'-P energy: -37.889 tors. eta vs tors. theta energy: -51.146 Dist. restrs. and SS energy: 3.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -1116.514419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.514419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.267579 (E_RNA) where: Base-Base interactions energy: -760.667 where: short stacking energy: -318.542 Base-Backbone interact. energy: -1.302 local terms energy: -356.298318 where: bonds (distance) C4'-P energy: -66.209 bonds (distance) P-C4' energy: -61.178 flat angles C4'-P-C4' energy: -69.666 flat angles P-C4'-P energy: -62.082 tors. eta vs tors. theta energy: -97.163 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -1066.827068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.827068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.764114 (E_RNA) where: Base-Base interactions energy: -735.537 where: short stacking energy: -295.743 Base-Backbone interact. energy: -0.871 local terms energy: -331.355580 where: bonds (distance) C4'-P energy: -62.613 bonds (distance) P-C4' energy: -54.020 flat angles C4'-P-C4' energy: -66.703 flat angles P-C4'-P energy: -51.520 tors. eta vs tors. theta energy: -96.500 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -1041.339909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.339909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.764615 (E_RNA) where: Base-Base interactions energy: -717.555 where: short stacking energy: -311.781 Base-Backbone interact. energy: -0.160 local terms energy: -325.049318 where: bonds (distance) C4'-P energy: -56.111 bonds (distance) P-C4' energy: -65.656 flat angles C4'-P-C4' energy: -60.711 flat angles P-C4'-P energy: -42.314 tors. eta vs tors. theta energy: -100.258 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -1016.348195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.348195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.634487 (E_RNA) where: Base-Base interactions energy: -695.532 where: short stacking energy: -298.464 Base-Backbone interact. energy: -1.387 local terms energy: -320.716308 where: bonds (distance) C4'-P energy: -56.388 bonds (distance) P-C4' energy: -62.789 flat angles C4'-P-C4' energy: -71.962 flat angles P-C4'-P energy: -41.657 tors. eta vs tors. theta energy: -87.920 Dist. restrs. and SS energy: 1.286 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -994.586164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.586164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.953004 (E_RNA) where: Base-Base interactions energy: -689.649 where: short stacking energy: -294.625 Base-Backbone interact. energy: -0.245 local terms energy: -306.058791 where: bonds (distance) C4'-P energy: -51.088 bonds (distance) P-C4' energy: -50.230 flat angles C4'-P-C4' energy: -64.332 flat angles P-C4'-P energy: -44.691 tors. eta vs tors. theta energy: -95.718 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -879.314585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.314585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.991523 (E_RNA) where: Base-Base interactions energy: -599.459 where: short stacking energy: -269.590 Base-Backbone interact. energy: -1.067 local terms energy: -279.465583 where: bonds (distance) C4'-P energy: -52.013 bonds (distance) P-C4' energy: -60.041 flat angles C4'-P-C4' energy: -57.613 flat angles P-C4'-P energy: -39.728 tors. eta vs tors. theta energy: -70.071 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -823.150346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.150346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.897390 (E_RNA) where: Base-Base interactions energy: -551.508 where: short stacking energy: -231.521 Base-Backbone interact. energy: -0.827 local terms energy: -272.562689 where: bonds (distance) C4'-P energy: -58.577 bonds (distance) P-C4' energy: -57.944 flat angles C4'-P-C4' energy: -60.271 flat angles P-C4'-P energy: -35.958 tors. eta vs tors. theta energy: -59.813 Dist. restrs. and SS energy: 1.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -841.503846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.503846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.287884 (E_RNA) where: Base-Base interactions energy: -570.954 where: short stacking energy: -218.937 Base-Backbone interact. energy: -0.423 local terms energy: -270.910444 where: bonds (distance) C4'-P energy: -50.547 bonds (distance) P-C4' energy: -40.039 flat angles C4'-P-C4' energy: -65.462 flat angles P-C4'-P energy: -53.642 tors. eta vs tors. theta energy: -61.220 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -759.751301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.751301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.935676 (E_RNA) where: Base-Base interactions energy: -527.872 where: short stacking energy: -215.770 Base-Backbone interact. energy: 3.539 local terms energy: -236.602235 where: bonds (distance) C4'-P energy: -43.288 bonds (distance) P-C4' energy: -57.373 flat angles C4'-P-C4' energy: -50.039 flat angles P-C4'-P energy: -33.120 tors. eta vs tors. theta energy: -52.782 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -699.862510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.862510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.520786 (E_RNA) where: Base-Base interactions energy: -468.756 where: short stacking energy: -188.950 Base-Backbone interact. energy: 3.492 local terms energy: -236.257381 where: bonds (distance) C4'-P energy: -32.884 bonds (distance) P-C4' energy: -56.066 flat angles C4'-P-C4' energy: -62.755 flat angles P-C4'-P energy: -42.709 tors. eta vs tors. theta energy: -41.844 Dist. restrs. and SS energy: 1.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -1124.546196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.546196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.890976 (E_RNA) where: Base-Base interactions energy: -783.832 where: short stacking energy: -318.487 Base-Backbone interact. energy: -0.837 local terms energy: -341.221475 where: bonds (distance) C4'-P energy: -74.573 bonds (distance) P-C4' energy: -54.444 flat angles C4'-P-C4' energy: -69.467 flat angles P-C4'-P energy: -45.895 tors. eta vs tors. theta energy: -96.842 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -1082.913105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.913105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.806136 (E_RNA) where: Base-Base interactions energy: -736.312 where: short stacking energy: -304.590 Base-Backbone interact. energy: -0.623 local terms energy: -347.871200 where: bonds (distance) C4'-P energy: -64.095 bonds (distance) P-C4' energy: -60.662 flat angles C4'-P-C4' energy: -72.671 flat angles P-C4'-P energy: -49.584 tors. eta vs tors. theta energy: -100.859 Dist. restrs. and SS energy: 1.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -1050.290707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.290707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.972349 (E_RNA) where: Base-Base interactions energy: -717.336 where: short stacking energy: -299.376 Base-Backbone interact. energy: -1.883 local terms energy: -332.753630 where: bonds (distance) C4'-P energy: -58.087 bonds (distance) P-C4' energy: -62.201 flat angles C4'-P-C4' energy: -71.530 flat angles P-C4'-P energy: -45.153 tors. eta vs tors. theta energy: -95.783 Dist. restrs. and SS energy: 1.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -1006.603992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.603992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.229324 (E_RNA) where: Base-Base interactions energy: -669.961 where: short stacking energy: -289.789 Base-Backbone interact. energy: -0.988 local terms energy: -337.280979 where: bonds (distance) C4'-P energy: -64.855 bonds (distance) P-C4' energy: -63.279 flat angles C4'-P-C4' energy: -70.580 flat angles P-C4'-P energy: -47.851 tors. eta vs tors. theta energy: -90.717 Dist. restrs. and SS energy: 1.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -969.361652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.361652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.556489 (E_RNA) where: Base-Base interactions energy: -676.804 where: short stacking energy: -283.670 Base-Backbone interact. energy: -1.468 local terms energy: -292.284761 where: bonds (distance) C4'-P energy: -63.218 bonds (distance) P-C4' energy: -57.137 flat angles C4'-P-C4' energy: -50.803 flat angles P-C4'-P energy: -36.472 tors. eta vs tors. theta energy: -84.656 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -871.553605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.553605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.196985 (E_RNA) where: Base-Base interactions energy: -582.949 where: short stacking energy: -235.248 Base-Backbone interact. energy: -1.227 local terms energy: -288.021369 where: bonds (distance) C4'-P energy: -61.892 bonds (distance) P-C4' energy: -64.390 flat angles C4'-P-C4' energy: -54.516 flat angles P-C4'-P energy: -40.402 tors. eta vs tors. theta energy: -66.822 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -850.120648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.120648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.383159 (E_RNA) where: Base-Base interactions energy: -566.168 where: short stacking energy: -224.960 Base-Backbone interact. energy: -1.111 local terms energy: -283.103730 where: bonds (distance) C4'-P energy: -52.374 bonds (distance) P-C4' energy: -66.569 flat angles C4'-P-C4' energy: -51.980 flat angles P-C4'-P energy: -47.693 tors. eta vs tors. theta energy: -64.487 Dist. restrs. and SS energy: 0.263 (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: 8 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -780.425474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.425474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.247759 (E_RNA) where: Base-Base interactions energy: -516.139 where: short stacking energy: -210.194 Base-Backbone interact. energy: -0.416 local terms energy: -264.693257 where: bonds (distance) C4'-P energy: -56.696 bonds (distance) P-C4' energy: -59.480 flat angles C4'-P-C4' energy: -60.163 flat angles P-C4'-P energy: -31.992 tors. eta vs tors. theta energy: -56.362 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -827.518677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.518677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.490804 (E_RNA) where: Base-Base interactions energy: -545.834 where: short stacking energy: -224.406 Base-Backbone interact. energy: 0.227 local terms energy: -282.883586 where: bonds (distance) C4'-P energy: -50.137 bonds (distance) P-C4' energy: -64.153 flat angles C4'-P-C4' energy: -71.156 flat angles P-C4'-P energy: -30.049 tors. eta vs tors. theta energy: -67.388 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -670.869071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.869071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.185374 (E_RNA) where: Base-Base interactions energy: -443.871 where: short stacking energy: -174.763 Base-Backbone interact. energy: 2.031 local terms energy: -231.345717 where: bonds (distance) C4'-P energy: -46.341 bonds (distance) P-C4' energy: -59.285 flat angles C4'-P-C4' energy: -44.803 flat angles P-C4'-P energy: -39.042 tors. eta vs tors. theta energy: -41.875 Dist. restrs. and SS energy: 2.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -1109.928858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.928858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.821784 (E_RNA) where: Base-Base interactions energy: -772.303 where: short stacking energy: -339.447 Base-Backbone interact. energy: -0.109 local terms energy: -338.409638 where: bonds (distance) C4'-P energy: -61.056 bonds (distance) P-C4' energy: -55.729 flat angles C4'-P-C4' energy: -73.714 flat angles P-C4'-P energy: -49.385 tors. eta vs tors. theta energy: -98.526 Dist. restrs. and SS energy: 0.893 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -1082.542901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.542901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.850156 (E_RNA) where: Base-Base interactions energy: -735.287 where: short stacking energy: -330.925 Base-Backbone interact. energy: -0.845 local terms energy: -347.717653 where: bonds (distance) C4'-P energy: -60.244 bonds (distance) P-C4' energy: -55.946 flat angles C4'-P-C4' energy: -74.252 flat angles P-C4'-P energy: -50.347 tors. eta vs tors. theta energy: -106.929 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -1046.756019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.756019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.467007 (E_RNA) where: Base-Base interactions energy: -698.437 where: short stacking energy: -297.103 Base-Backbone interact. energy: -1.107 local terms energy: -347.922556 where: bonds (distance) C4'-P energy: -69.926 bonds (distance) P-C4' energy: -65.405 flat angles C4'-P-C4' energy: -67.582 flat angles P-C4'-P energy: -49.833 tors. eta vs tors. theta energy: -95.177 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -1021.036142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.036142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.048639 (E_RNA) where: Base-Base interactions energy: -708.312 where: short stacking energy: -302.157 Base-Backbone interact. energy: -2.529 local terms energy: -311.207657 where: bonds (distance) C4'-P energy: -47.774 bonds (distance) P-C4' energy: -54.157 flat angles C4'-P-C4' energy: -69.659 flat angles P-C4'-P energy: -47.655 tors. eta vs tors. theta energy: -91.963 Dist. restrs. and SS energy: 1.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -991.333403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.333403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.833556 (E_RNA) where: Base-Base interactions energy: -693.227 where: short stacking energy: -277.345 Base-Backbone interact. energy: -0.810 local terms energy: -298.796649 where: bonds (distance) C4'-P energy: -58.713 bonds (distance) P-C4' energy: -53.875 flat angles C4'-P-C4' energy: -56.851 flat angles P-C4'-P energy: -38.925 tors. eta vs tors. theta energy: -90.434 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -901.077821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.077821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.987823 (E_RNA) where: Base-Base interactions energy: -601.416 where: short stacking energy: -267.154 Base-Backbone interact. energy: 0.720 local terms energy: -302.292552 where: bonds (distance) C4'-P energy: -59.715 bonds (distance) P-C4' energy: -53.921 flat angles C4'-P-C4' energy: -66.400 flat angles P-C4'-P energy: -45.811 tors. eta vs tors. theta energy: -76.446 Dist. restrs. and SS energy: 1.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -852.106470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.106470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.809416 (E_RNA) where: Base-Base interactions energy: -585.637 where: short stacking energy: -250.225 Base-Backbone interact. energy: 0.416 local terms energy: -267.588033 where: bonds (distance) C4'-P energy: -56.275 bonds (distance) P-C4' energy: -49.091 flat angles C4'-P-C4' energy: -60.999 flat angles P-C4'-P energy: -35.457 tors. eta vs tors. theta energy: -65.767 Dist. restrs. and SS energy: 0.703 (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: 270 Temperature: 1.250000 Total energy: -848.651315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.651315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.369806 (E_RNA) where: Base-Base interactions energy: -575.766 where: short stacking energy: -233.658 Base-Backbone interact. energy: -0.644 local terms energy: -272.959872 where: bonds (distance) C4'-P energy: -55.763 bonds (distance) P-C4' energy: -54.626 flat angles C4'-P-C4' energy: -55.414 flat angles P-C4'-P energy: -38.696 tors. eta vs tors. theta energy: -68.463 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -774.099085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.099085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.031092 (E_RNA) where: Base-Base interactions energy: -507.153 where: short stacking energy: -201.161 Base-Backbone interact. energy: -1.882 local terms energy: -265.996353 where: bonds (distance) C4'-P energy: -63.901 bonds (distance) P-C4' energy: -62.221 flat angles C4'-P-C4' energy: -40.140 flat angles P-C4'-P energy: -37.574 tors. eta vs tors. theta energy: -62.161 Dist. restrs. and SS energy: 0.932 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -677.213349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.213349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.636248 (E_RNA) where: Base-Base interactions energy: -466.380 where: short stacking energy: -179.014 Base-Backbone interact. energy: 1.743 local terms energy: -213.998893 where: bonds (distance) C4'-P energy: -45.434 bonds (distance) P-C4' energy: -57.053 flat angles C4'-P-C4' energy: -42.804 flat angles P-C4'-P energy: -24.248 tors. eta vs tors. theta energy: -44.461 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -1109.218070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.218070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.126031 (E_RNA) where: Base-Base interactions energy: -771.488 where: short stacking energy: -328.449 Base-Backbone interact. energy: -0.707 local terms energy: -337.930360 where: bonds (distance) C4'-P energy: -61.700 bonds (distance) P-C4' energy: -61.276 flat angles C4'-P-C4' energy: -69.406 flat angles P-C4'-P energy: -45.602 tors. eta vs tors. theta energy: -99.946 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -1080.299219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.299219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.821068 (E_RNA) where: Base-Base interactions energy: -742.347 where: short stacking energy: -320.145 Base-Backbone interact. energy: -0.656 local terms energy: -337.817393 where: bonds (distance) C4'-P energy: -62.874 bonds (distance) P-C4' energy: -57.544 flat angles C4'-P-C4' energy: -71.853 flat angles P-C4'-P energy: -47.280 tors. eta vs tors. theta energy: -98.266 Dist. restrs. and SS energy: 0.522 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -1042.392610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.392610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.381847 (E_RNA) where: Base-Base interactions energy: -718.491 where: short stacking energy: -307.183 Base-Backbone interact. energy: -0.870 local terms energy: -324.021044 where: bonds (distance) C4'-P energy: -62.895 bonds (distance) P-C4' energy: -59.522 flat angles C4'-P-C4' energy: -68.364 flat angles P-C4'-P energy: -39.935 tors. eta vs tors. theta energy: -93.306 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -1003.679681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.679681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.088803 (E_RNA) where: Base-Base interactions energy: -684.270 where: short stacking energy: -284.976 Base-Backbone interact. energy: -1.849 local terms energy: -318.969564 where: bonds (distance) C4'-P energy: -62.928 bonds (distance) P-C4' energy: -59.840 flat angles C4'-P-C4' energy: -62.282 flat angles P-C4'-P energy: -50.193 tors. eta vs tors. theta energy: -83.726 Dist. restrs. and SS energy: 1.409 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -979.279315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.279315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.840800 (E_RNA) where: Base-Base interactions energy: -682.356 where: short stacking energy: -263.154 Base-Backbone interact. energy: -1.017 local terms energy: -298.468008 where: bonds (distance) C4'-P energy: -45.865 bonds (distance) P-C4' energy: -61.085 flat angles C4'-P-C4' energy: -58.034 flat angles P-C4'-P energy: -43.874 tors. eta vs tors. theta energy: -89.611 Dist. restrs. and SS energy: 2.561 (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: 10 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -878.431965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.431965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.120821 (E_RNA) where: Base-Base interactions energy: -609.612 where: short stacking energy: -256.753 Base-Backbone interact. energy: -0.385 local terms energy: -270.124322 where: bonds (distance) C4'-P energy: -51.118 bonds (distance) P-C4' energy: -37.183 flat angles C4'-P-C4' energy: -57.698 flat angles P-C4'-P energy: -41.185 tors. eta vs tors. theta energy: -82.941 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -843.949471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.949471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.821005 (E_RNA) where: Base-Base interactions energy: -574.746 where: short stacking energy: -208.667 Base-Backbone interact. energy: -0.580 local terms energy: -269.495330 where: bonds (distance) C4'-P energy: -57.947 bonds (distance) P-C4' energy: -56.012 flat angles C4'-P-C4' energy: -47.629 flat angles P-C4'-P energy: -43.202 tors. eta vs tors. theta energy: -64.705 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -833.876444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.876444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.356156 (E_RNA) where: Base-Base interactions energy: -595.428 where: short stacking energy: -220.509 Base-Backbone interact. energy: -1.747 local terms energy: -238.181449 where: bonds (distance) C4'-P energy: -47.738 bonds (distance) P-C4' energy: -44.858 flat angles C4'-P-C4' energy: -40.488 flat angles P-C4'-P energy: -38.258 tors. eta vs tors. theta energy: -66.840 Dist. restrs. and SS energy: 1.480 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -731.569157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.569157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.497314 (E_RNA) where: Base-Base interactions energy: -494.788 where: short stacking energy: -205.357 Base-Backbone interact. energy: -0.023 local terms energy: -237.686286 where: bonds (distance) C4'-P energy: -49.192 bonds (distance) P-C4' energy: -56.528 flat angles C4'-P-C4' energy: -53.371 flat angles P-C4'-P energy: -26.205 tors. eta vs tors. theta energy: -52.390 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -742.500061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.500061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.986080 (E_RNA) where: Base-Base interactions energy: -516.400 where: short stacking energy: -211.890 Base-Backbone interact. energy: -1.009 local terms energy: -226.576846 where: bonds (distance) C4'-P energy: -38.442 bonds (distance) P-C4' energy: -42.232 flat angles C4'-P-C4' energy: -61.900 flat angles P-C4'-P energy: -31.867 tors. eta vs tors. theta energy: -52.136 Dist. restrs. and SS energy: 1.486 (S_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: 272 Temperature: 0.900000 Total energy: -1084.727036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.727036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.563593 (E_RNA) where: Base-Base interactions energy: -746.322 where: short stacking energy: -320.310 Base-Backbone interact. energy: -0.959 local terms energy: -338.282614 where: bonds (distance) C4'-P energy: -65.420 bonds (distance) P-C4' energy: -62.154 flat angles C4'-P-C4' energy: -68.405 flat angles P-C4'-P energy: -50.422 tors. eta vs tors. theta energy: -91.883 Dist. restrs. and SS energy: 0.837 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -1082.089814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.089814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.959814 (E_RNA) where: Base-Base interactions energy: -760.683 where: short stacking energy: -333.189 Base-Backbone interact. energy: -0.169 local terms energy: -323.107362 where: bonds (distance) C4'-P energy: -55.114 bonds (distance) P-C4' energy: -68.233 flat angles C4'-P-C4' energy: -64.799 flat angles P-C4'-P energy: -37.792 tors. eta vs tors. theta energy: -97.168 Dist. restrs. and SS energy: 1.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -1033.755545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.755545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.279019 (E_RNA) where: Base-Base interactions energy: -702.928 where: short stacking energy: -297.586 Base-Backbone interact. energy: -0.139 local terms energy: -332.212495 where: bonds (distance) C4'-P energy: -66.086 bonds (distance) P-C4' energy: -69.287 flat angles C4'-P-C4' energy: -68.203 flat angles P-C4'-P energy: -37.101 tors. eta vs tors. theta energy: -91.534 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -1011.149014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.149014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.403460 (E_RNA) where: Base-Base interactions energy: -724.191 where: short stacking energy: -306.994 Base-Backbone interact. energy: -1.144 local terms energy: -287.068293 where: bonds (distance) C4'-P energy: -44.698 bonds (distance) P-C4' energy: -55.261 flat angles C4'-P-C4' energy: -60.425 flat angles P-C4'-P energy: -33.102 tors. eta vs tors. theta energy: -93.583 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -972.642784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.642784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.168935 (E_RNA) where: Base-Base interactions energy: -657.999 where: short stacking energy: -280.705 Base-Backbone interact. energy: -1.301 local terms energy: -314.868734 where: bonds (distance) C4'-P energy: -60.675 bonds (distance) P-C4' energy: -52.684 flat angles C4'-P-C4' energy: -71.217 flat angles P-C4'-P energy: -49.946 tors. eta vs tors. theta energy: -80.347 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -896.057196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.057196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.427015 (E_RNA) where: Base-Base interactions energy: -602.552 where: short stacking energy: -241.153 Base-Backbone interact. energy: -0.891 local terms energy: -293.984502 where: bonds (distance) C4'-P energy: -58.037 bonds (distance) P-C4' energy: -60.585 flat angles C4'-P-C4' energy: -66.008 flat angles P-C4'-P energy: -33.392 tors. eta vs tors. theta energy: -75.963 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -831.046476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.046476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.957865 (E_RNA) where: Base-Base interactions energy: -582.776 where: short stacking energy: -212.164 Base-Backbone interact. energy: 2.781 local terms energy: -251.962667 where: bonds (distance) C4'-P energy: -56.689 bonds (distance) P-C4' energy: -49.564 flat angles C4'-P-C4' energy: -52.638 flat angles P-C4'-P energy: -31.405 tors. eta vs tors. theta energy: -61.667 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -793.858060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.858060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.935545 (E_RNA) where: Base-Base interactions energy: -537.629 where: short stacking energy: -215.964 Base-Backbone interact. energy: -1.442 local terms energy: -255.864014 where: bonds (distance) C4'-P energy: -59.994 bonds (distance) P-C4' energy: -48.604 flat angles C4'-P-C4' energy: -50.517 flat angles P-C4'-P energy: -37.691 tors. eta vs tors. theta energy: -59.058 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -772.329038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.329038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.516088 (E_RNA) where: Base-Base interactions energy: -509.450 where: short stacking energy: -191.565 Base-Backbone interact. energy: 0.139 local terms energy: -264.204978 where: bonds (distance) C4'-P energy: -52.954 bonds (distance) P-C4' energy: -57.897 flat angles C4'-P-C4' energy: -56.968 flat angles P-C4'-P energy: -42.364 tors. eta vs tors. theta energy: -54.023 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -707.657868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.657868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.943259 (E_RNA) where: Base-Base interactions energy: -480.829 where: short stacking energy: -183.308 Base-Backbone interact. energy: -1.427 local terms energy: -231.687284 where: bonds (distance) C4'-P energy: -55.638 bonds (distance) P-C4' energy: -61.206 flat angles C4'-P-C4' energy: -50.058 flat angles P-C4'-P energy: -21.889 tors. eta vs tors. theta energy: -42.896 Dist. restrs. and SS energy: 6.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -1082.352930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.352930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.114647 (E_RNA) where: Base-Base interactions energy: -747.732 where: short stacking energy: -317.384 Base-Backbone interact. energy: -1.433 local terms energy: -333.949691 where: bonds (distance) C4'-P energy: -57.064 bonds (distance) P-C4' energy: -63.403 flat angles C4'-P-C4' energy: -64.593 flat angles P-C4'-P energy: -51.236 tors. eta vs tors. theta energy: -97.653 Dist. restrs. and SS energy: 0.762 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -1086.023545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.023545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.627826 (E_RNA) where: Base-Base interactions energy: -762.601 where: short stacking energy: -309.065 Base-Backbone interact. energy: -0.116 local terms energy: -323.910010 where: bonds (distance) C4'-P energy: -56.567 bonds (distance) P-C4' energy: -61.295 flat angles C4'-P-C4' energy: -65.102 flat angles P-C4'-P energy: -43.282 tors. eta vs tors. theta energy: -97.664 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -1063.417284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.417284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.884064 (E_RNA) where: Base-Base interactions energy: -731.060 where: short stacking energy: -308.831 Base-Backbone interact. energy: -0.369 local terms energy: -333.454313 where: bonds (distance) C4'-P energy: -63.640 bonds (distance) P-C4' energy: -62.386 flat angles C4'-P-C4' energy: -66.313 flat angles P-C4'-P energy: -44.897 tors. eta vs tors. theta energy: -96.218 Dist. restrs. and SS energy: 1.467 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -1000.994001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.994001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.828106 (E_RNA) where: Base-Base interactions energy: -685.550 where: short stacking energy: -286.309 Base-Backbone interact. energy: 0.865 local terms energy: -318.143221 where: bonds (distance) C4'-P energy: -61.479 bonds (distance) P-C4' energy: -63.049 flat angles C4'-P-C4' energy: -71.926 flat angles P-C4'-P energy: -36.340 tors. eta vs tors. theta energy: -85.349 Dist. restrs. and SS energy: 1.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -978.375627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.375627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.033637 (E_RNA) where: Base-Base interactions energy: -669.919 where: short stacking energy: -287.566 Base-Backbone interact. energy: -0.892 local terms energy: -308.222037 where: bonds (distance) C4'-P energy: -56.863 bonds (distance) P-C4' energy: -55.505 flat angles C4'-P-C4' energy: -65.232 flat angles P-C4'-P energy: -41.183 tors. eta vs tors. theta energy: -89.439 Dist. restrs. and SS energy: 0.658 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -902.098048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.098048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.127550 (E_RNA) where: Base-Base interactions energy: -618.236 where: short stacking energy: -241.548 Base-Backbone interact. energy: -1.525 local terms energy: -283.366009 where: bonds (distance) C4'-P energy: -62.497 bonds (distance) P-C4' energy: -45.438 flat angles C4'-P-C4' energy: -70.645 flat angles P-C4'-P energy: -34.756 tors. eta vs tors. theta energy: -70.030 Dist. restrs. and SS energy: 1.030 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -852.808491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.808491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.847267 (E_RNA) where: Base-Base interactions energy: -562.682 where: short stacking energy: -238.031 Base-Backbone interact. energy: -0.527 local terms energy: -290.638485 where: bonds (distance) C4'-P energy: -62.582 bonds (distance) P-C4' energy: -69.840 flat angles C4'-P-C4' energy: -60.265 flat angles P-C4'-P energy: -29.479 tors. eta vs tors. theta energy: -68.472 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -782.046684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.046684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.665363 (E_RNA) where: Base-Base interactions energy: -531.508 where: short stacking energy: -218.424 Base-Backbone interact. energy: -2.320 local terms energy: -249.837242 where: bonds (distance) C4'-P energy: -43.056 bonds (distance) P-C4' energy: -59.335 flat angles C4'-P-C4' energy: -59.756 flat angles P-C4'-P energy: -24.663 tors. eta vs tors. theta energy: -63.026 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -746.279570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.279570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.056803 (E_RNA) where: Base-Base interactions energy: -490.603 where: short stacking energy: -188.042 Base-Backbone interact. energy: 0.684 local terms energy: -257.137833 where: bonds (distance) C4'-P energy: -61.119 bonds (distance) P-C4' energy: -55.149 flat angles C4'-P-C4' energy: -52.094 flat angles P-C4'-P energy: -47.661 tors. eta vs tors. theta energy: -41.115 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -749.820533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.820533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.107356 (E_RNA) where: Base-Base interactions energy: -515.117 where: short stacking energy: -234.485 Base-Backbone interact. energy: -0.142 local terms energy: -235.849153 where: bonds (distance) C4'-P energy: -34.256 bonds (distance) P-C4' energy: -43.051 flat angles C4'-P-C4' energy: -59.379 flat angles P-C4'-P energy: -30.610 tors. eta vs tors. theta energy: -68.554 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -1083.040647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.040647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.641942 (E_RNA) where: Base-Base interactions energy: -739.111 where: short stacking energy: -312.248 Base-Backbone interact. energy: -1.306 local terms energy: -345.225636 where: bonds (distance) C4'-P energy: -57.571 bonds (distance) P-C4' energy: -68.406 flat angles C4'-P-C4' energy: -67.372 flat angles P-C4'-P energy: -51.074 tors. eta vs tors. theta energy: -100.803 Dist. restrs. and SS energy: 2.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -1091.798800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.798800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.383348 (E_RNA) where: Base-Base interactions energy: -741.784 where: short stacking energy: -314.292 Base-Backbone interact. energy: 1.428 local terms energy: -353.027771 where: bonds (distance) C4'-P energy: -70.148 bonds (distance) P-C4' energy: -63.716 flat angles C4'-P-C4' energy: -73.071 flat angles P-C4'-P energy: -46.806 tors. eta vs tors. theta energy: -99.287 Dist. restrs. and SS energy: 1.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -1036.276175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.276175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.313749 (E_RNA) where: Base-Base interactions energy: -729.203 where: short stacking energy: -305.424 Base-Backbone interact. energy: -1.610 local terms energy: -307.500541 where: bonds (distance) C4'-P energy: -49.204 bonds (distance) P-C4' energy: -56.659 flat angles C4'-P-C4' energy: -68.160 flat angles P-C4'-P energy: -41.724 tors. eta vs tors. theta energy: -91.754 Dist. restrs. and SS energy: 2.038 (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: 1 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -1005.136613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.136613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.903628 (E_RNA) where: Base-Base interactions energy: -692.731 where: short stacking energy: -307.713 Base-Backbone interact. energy: -0.541 local terms energy: -312.631994 where: bonds (distance) C4'-P energy: -47.275 bonds (distance) P-C4' energy: -57.630 flat angles C4'-P-C4' energy: -71.218 flat angles P-C4'-P energy: -45.600 tors. eta vs tors. theta energy: -90.908 Dist. restrs. and SS energy: 0.767 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -963.179984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -963.179984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.207522 (E_RNA) where: Base-Base interactions energy: -674.309 where: short stacking energy: -285.015 Base-Backbone interact. energy: 0.638 local terms energy: -290.535904 where: bonds (distance) C4'-P energy: -58.451 bonds (distance) P-C4' energy: -46.449 flat angles C4'-P-C4' energy: -64.000 flat angles P-C4'-P energy: -42.482 tors. eta vs tors. theta energy: -79.153 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -891.101837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.101837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.013474 (E_RNA) where: Base-Base interactions energy: -605.985 where: short stacking energy: -240.558 Base-Backbone interact. energy: -2.190 local terms energy: -283.838112 where: bonds (distance) C4'-P energy: -54.955 bonds (distance) P-C4' energy: -56.135 flat angles C4'-P-C4' energy: -65.611 flat angles P-C4'-P energy: -41.152 tors. eta vs tors. theta energy: -65.985 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -835.519470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.519470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.019424 (E_RNA) where: Base-Base interactions energy: -587.455 where: short stacking energy: -238.069 Base-Backbone interact. energy: 2.264 local terms energy: -250.828712 where: bonds (distance) C4'-P energy: -47.073 bonds (distance) P-C4' energy: -48.808 flat angles C4'-P-C4' energy: -53.977 flat angles P-C4'-P energy: -35.580 tors. eta vs tors. theta energy: -65.390 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -806.134069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.134069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.328302 (E_RNA) where: Base-Base interactions energy: -560.282 where: short stacking energy: -232.269 Base-Backbone interact. energy: -0.614 local terms energy: -246.431890 where: bonds (distance) C4'-P energy: -39.706 bonds (distance) P-C4' energy: -57.719 flat angles C4'-P-C4' energy: -55.439 flat angles P-C4'-P energy: -27.795 tors. eta vs tors. theta energy: -65.772 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -767.016267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.016267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.951441 (E_RNA) where: Base-Base interactions energy: -514.616 where: short stacking energy: -202.821 Base-Backbone interact. energy: -0.351 local terms energy: -252.985185 where: bonds (distance) C4'-P energy: -51.691 bonds (distance) P-C4' energy: -54.522 flat angles C4'-P-C4' energy: -59.674 flat angles P-C4'-P energy: -31.936 tors. eta vs tors. theta energy: -55.163 Dist. restrs. and SS energy: 0.935 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -748.474331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.474331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.100800 (E_RNA) where: Base-Base interactions energy: -506.265 where: short stacking energy: -205.906 Base-Backbone interact. energy: -0.143 local terms energy: -243.692373 where: bonds (distance) C4'-P energy: -43.539 bonds (distance) P-C4' energy: -48.001 flat angles C4'-P-C4' energy: -56.237 flat angles P-C4'-P energy: -39.734 tors. eta vs tors. theta energy: -56.181 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -1090.988655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.988655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.186682 (E_RNA) where: Base-Base interactions energy: -741.623 where: short stacking energy: -306.977 Base-Backbone interact. energy: -1.477 local terms energy: -349.086995 where: bonds (distance) C4'-P energy: -60.553 bonds (distance) P-C4' energy: -70.734 flat angles C4'-P-C4' energy: -71.029 flat angles P-C4'-P energy: -49.687 tors. eta vs tors. theta energy: -97.084 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -1090.067735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.067735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.298970 (E_RNA) where: Base-Base interactions energy: -739.735 where: short stacking energy: -321.175 Base-Backbone interact. energy: -0.643 local terms energy: -350.920657 where: bonds (distance) C4'-P energy: -62.509 bonds (distance) P-C4' energy: -67.353 flat angles C4'-P-C4' energy: -72.190 flat angles P-C4'-P energy: -47.268 tors. eta vs tors. theta energy: -101.600 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -1047.472513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.472513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.492177 (E_RNA) where: Base-Base interactions energy: -720.556 where: short stacking energy: -313.151 Base-Backbone interact. energy: -0.105 local terms energy: -327.830956 where: bonds (distance) C4'-P energy: -52.106 bonds (distance) P-C4' energy: -60.415 flat angles C4'-P-C4' energy: -76.828 flat angles P-C4'-P energy: -45.886 tors. eta vs tors. theta energy: -92.596 Dist. restrs. and SS energy: 1.020 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -1008.161362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.161362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.983882 (E_RNA) where: Base-Base interactions energy: -686.345 where: short stacking energy: -286.307 Base-Backbone interact. energy: 0.643 local terms energy: -323.282255 where: bonds (distance) C4'-P energy: -64.885 bonds (distance) P-C4' energy: -51.162 flat angles C4'-P-C4' energy: -73.302 flat angles P-C4'-P energy: -40.069 tors. eta vs tors. theta energy: -93.864 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -970.959677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -970.959677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.243237 (E_RNA) where: Base-Base interactions energy: -658.945 where: short stacking energy: -275.323 Base-Backbone interact. energy: -3.207 local terms energy: -311.091827 where: bonds (distance) C4'-P energy: -61.210 bonds (distance) P-C4' energy: -60.306 flat angles C4'-P-C4' energy: -65.202 flat angles P-C4'-P energy: -41.595 tors. eta vs tors. theta energy: -82.778 Dist. restrs. and SS energy: 2.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -875.508436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.508436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.589720 (E_RNA) where: Base-Base interactions energy: -600.472 where: short stacking energy: -247.162 Base-Backbone interact. energy: 0.616 local terms energy: -276.734413 where: bonds (distance) C4'-P energy: -53.665 bonds (distance) P-C4' energy: -57.709 flat angles C4'-P-C4' energy: -62.559 flat angles P-C4'-P energy: -34.677 tors. eta vs tors. theta energy: -68.125 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -850.407070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.407070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.809567 (E_RNA) where: Base-Base interactions energy: -581.554 where: short stacking energy: -238.847 Base-Backbone interact. energy: -0.967 local terms energy: -269.288743 where: bonds (distance) C4'-P energy: -52.643 bonds (distance) P-C4' energy: -56.784 flat angles C4'-P-C4' energy: -57.632 flat angles P-C4'-P energy: -37.636 tors. eta vs tors. theta energy: -64.594 Dist. restrs. and SS energy: 1.402 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -798.273014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.273014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.116546 (E_RNA) where: Base-Base interactions energy: -533.244 where: short stacking energy: -234.653 Base-Backbone interact. energy: -0.837 local terms energy: -265.035239 where: bonds (distance) C4'-P energy: -49.271 bonds (distance) P-C4' energy: -61.851 flat angles C4'-P-C4' energy: -55.488 flat angles P-C4'-P energy: -31.582 tors. eta vs tors. theta energy: -66.843 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -815.568229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.568229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.244297 (E_RNA) where: Base-Base interactions energy: -560.275 where: short stacking energy: -223.835 Base-Backbone interact. energy: 0.096 local terms energy: -256.066193 where: bonds (distance) C4'-P energy: -49.709 bonds (distance) P-C4' energy: -47.327 flat angles C4'-P-C4' energy: -51.375 flat angles P-C4'-P energy: -40.525 tors. eta vs tors. theta energy: -67.131 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -728.443332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.443332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.494581 (E_RNA) where: Base-Base interactions energy: -489.270 where: short stacking energy: -192.954 Base-Backbone interact. energy: -0.348 local terms energy: -239.876593 where: bonds (distance) C4'-P energy: -48.009 bonds (distance) P-C4' energy: -48.268 flat angles C4'-P-C4' energy: -59.245 flat angles P-C4'-P energy: -30.724 tors. eta vs tors. theta energy: -53.630 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -1091.313771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1091.313771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.111700 (E_RNA) where: Base-Base interactions energy: -732.980 where: short stacking energy: -309.709 Base-Backbone interact. energy: -0.774 local terms energy: -358.358027 where: bonds (distance) C4'-P energy: -68.857 bonds (distance) P-C4' energy: -60.104 flat angles C4'-P-C4' energy: -74.677 flat angles P-C4'-P energy: -54.619 tors. eta vs tors. theta energy: -100.101 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -1080.739604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.739604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.760596 (E_RNA) where: Base-Base interactions energy: -746.938 where: short stacking energy: -319.868 Base-Backbone interact. energy: 1.692 local terms energy: -336.514844 where: bonds (distance) C4'-P energy: -58.842 bonds (distance) P-C4' energy: -65.593 flat angles C4'-P-C4' energy: -68.201 flat angles P-C4'-P energy: -47.738 tors. eta vs tors. theta energy: -96.141 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -1019.636188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.636188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.230311 (E_RNA) where: Base-Base interactions energy: -693.864 where: short stacking energy: -292.030 Base-Backbone interact. energy: -0.755 local terms energy: -326.611804 where: bonds (distance) C4'-P energy: -57.436 bonds (distance) P-C4' energy: -63.052 flat angles C4'-P-C4' energy: -70.927 flat angles P-C4'-P energy: -51.314 tors. eta vs tors. theta energy: -83.883 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -1008.068807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.068807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.652018 (E_RNA) where: Base-Base interactions energy: -678.248 where: short stacking energy: -294.241 Base-Backbone interact. energy: -1.392 local terms energy: -329.011085 where: bonds (distance) C4'-P energy: -52.655 bonds (distance) P-C4' energy: -58.721 flat angles C4'-P-C4' energy: -69.891 flat angles P-C4'-P energy: -54.025 tors. eta vs tors. theta energy: -93.719 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -993.315287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.315287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.968000 (E_RNA) where: Base-Base interactions energy: -676.869 where: short stacking energy: -275.013 Base-Backbone interact. energy: -0.632 local terms energy: -316.467640 where: bonds (distance) C4'-P energy: -55.021 bonds (distance) P-C4' energy: -63.113 flat angles C4'-P-C4' energy: -68.677 flat angles P-C4'-P energy: -50.480 tors. eta vs tors. theta energy: -79.177 Dist. restrs. and SS energy: 0.653 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -868.579029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.579029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.244956 (E_RNA) where: Base-Base interactions energy: -596.880 where: short stacking energy: -222.871 Base-Backbone interact. energy: -1.224 local terms energy: -271.141427 where: bonds (distance) C4'-P energy: -52.816 bonds (distance) P-C4' energy: -54.624 flat angles C4'-P-C4' energy: -61.030 flat angles P-C4'-P energy: -43.980 tors. eta vs tors. theta energy: -58.692 Dist. restrs. and SS energy: 0.666 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -866.289191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.289191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.371530 (E_RNA) where: Base-Base interactions energy: -582.340 where: short stacking energy: -229.828 Base-Backbone interact. energy: -1.802 local terms energy: -283.229000 where: bonds (distance) C4'-P energy: -53.487 bonds (distance) P-C4' energy: -61.235 flat angles C4'-P-C4' energy: -64.824 flat angles P-C4'-P energy: -41.074 tors. eta vs tors. theta energy: -62.608 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -776.796998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.796998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.801857 (E_RNA) where: Base-Base interactions energy: -513.474 where: short stacking energy: -213.525 Base-Backbone interact. energy: -2.159 local terms energy: -262.169160 where: bonds (distance) C4'-P energy: -52.734 bonds (distance) P-C4' energy: -66.407 flat angles C4'-P-C4' energy: -49.202 flat angles P-C4'-P energy: -38.696 tors. eta vs tors. theta energy: -55.131 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -753.264403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.264403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.455816 (E_RNA) where: Base-Base interactions energy: -524.577 where: short stacking energy: -202.415 Base-Backbone interact. energy: -1.025 local terms energy: -228.854006 where: bonds (distance) C4'-P energy: -36.692 bonds (distance) P-C4' energy: -65.429 flat angles C4'-P-C4' energy: -42.866 flat angles P-C4'-P energy: -33.142 tors. eta vs tors. theta energy: -50.724 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -795.392557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.392557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.400096 (E_RNA) where: Base-Base interactions energy: -534.393 where: short stacking energy: -205.435 Base-Backbone interact. energy: 2.062 local terms energy: -264.069249 where: bonds (distance) C4'-P energy: -54.222 bonds (distance) P-C4' energy: -51.469 flat angles C4'-P-C4' energy: -68.876 flat angles P-C4'-P energy: -36.268 tors. eta vs tors. theta energy: -53.235 Dist. restrs. and SS energy: 1.008 (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: 9 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -1077.787270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.787270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.190202 (E_RNA) where: Base-Base interactions energy: -732.794 where: short stacking energy: -320.714 Base-Backbone interact. energy: 0.832 local terms energy: -346.227852 where: bonds (distance) C4'-P energy: -65.580 bonds (distance) P-C4' energy: -56.192 flat angles C4'-P-C4' energy: -73.318 flat angles P-C4'-P energy: -49.564 tors. eta vs tors. theta energy: -101.575 Dist. restrs. and SS energy: 0.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -1072.547803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.547803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.382273 (E_RNA) where: Base-Base interactions energy: -731.020 where: short stacking energy: -296.251 Base-Backbone interact. energy: -3.033 local terms energy: -339.329787 where: bonds (distance) C4'-P energy: -64.793 bonds (distance) P-C4' energy: -60.094 flat angles C4'-P-C4' energy: -67.195 flat angles P-C4'-P energy: -49.189 tors. eta vs tors. theta energy: -98.058 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -1033.482518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.482518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.963627 (E_RNA) where: Base-Base interactions energy: -723.268 where: short stacking energy: -308.113 Base-Backbone interact. energy: 0.732 local terms energy: -312.426856 where: bonds (distance) C4'-P energy: -59.823 bonds (distance) P-C4' energy: -52.050 flat angles C4'-P-C4' energy: -62.972 flat angles P-C4'-P energy: -45.724 tors. eta vs tors. theta energy: -91.858 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -1029.055698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.055698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.380519 (E_RNA) where: Base-Base interactions energy: -717.414 where: short stacking energy: -286.490 Base-Backbone interact. energy: 0.188 local terms energy: -313.153717 where: bonds (distance) C4'-P energy: -64.703 bonds (distance) P-C4' energy: -57.455 flat angles C4'-P-C4' energy: -64.281 flat angles P-C4'-P energy: -36.720 tors. eta vs tors. theta energy: -89.994 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -996.987181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.987181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.939439 (E_RNA) where: Base-Base interactions energy: -699.471 where: short stacking energy: -298.015 Base-Backbone interact. energy: -0.193 local terms energy: -298.275587 where: bonds (distance) C4'-P energy: -53.181 bonds (distance) P-C4' energy: -54.946 flat angles C4'-P-C4' energy: -70.395 flat angles P-C4'-P energy: -39.708 tors. eta vs tors. theta energy: -80.046 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -860.024358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.024358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.066563 (E_RNA) where: Base-Base interactions energy: -589.052 where: short stacking energy: -254.010 Base-Backbone interact. energy: 2.192 local terms energy: -274.206173 where: bonds (distance) C4'-P energy: -49.179 bonds (distance) P-C4' energy: -56.599 flat angles C4'-P-C4' energy: -58.210 flat angles P-C4'-P energy: -36.327 tors. eta vs tors. theta energy: -73.890 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -851.144591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.144591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.034388 (E_RNA) where: Base-Base interactions energy: -571.499 where: short stacking energy: -227.230 Base-Backbone interact. energy: -2.166 local terms energy: -279.369086 where: bonds (distance) C4'-P energy: -47.039 bonds (distance) P-C4' energy: -59.222 flat angles C4'-P-C4' energy: -63.987 flat angles P-C4'-P energy: -45.143 tors. eta vs tors. theta energy: -63.979 Dist. restrs. and SS energy: 1.890 (S_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: 277 Temperature: 1.250000 Total energy: -779.807156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.807156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.496283 (E_RNA) where: Base-Base interactions energy: -545.955 where: short stacking energy: -218.120 Base-Backbone interact. energy: 1.244 local terms energy: -235.785157 where: bonds (distance) C4'-P energy: -44.694 bonds (distance) P-C4' energy: -56.845 flat angles C4'-P-C4' energy: -37.652 flat angles P-C4'-P energy: -31.300 tors. eta vs tors. theta energy: -65.294 Dist. restrs. and SS energy: 0.689 (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: 4 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -755.473982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.473982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.851237 (E_RNA) where: Base-Base interactions energy: -516.934 where: short stacking energy: -199.991 Base-Backbone interact. energy: -0.121 local terms energy: -238.795725 where: bonds (distance) C4'-P energy: -33.521 bonds (distance) P-C4' energy: -53.368 flat angles C4'-P-C4' energy: -63.814 flat angles P-C4'-P energy: -39.877 tors. eta vs tors. theta energy: -48.215 Dist. restrs. and SS energy: 0.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -782.542374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.542374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.902077 (E_RNA) where: Base-Base interactions energy: -526.290 where: short stacking energy: -204.660 Base-Backbone interact. energy: -1.401 local terms energy: -256.210634 where: bonds (distance) C4'-P energy: -55.748 bonds (distance) P-C4' energy: -58.428 flat angles C4'-P-C4' energy: -58.514 flat angles P-C4'-P energy: -25.488 tors. eta vs tors. theta energy: -58.032 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -1102.047191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.047191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.234797 (E_RNA) where: Base-Base interactions energy: -745.756 where: short stacking energy: -324.811 Base-Backbone interact. energy: 0.838 local terms energy: -358.317121 where: bonds (distance) C4'-P energy: -63.051 bonds (distance) P-C4' energy: -66.908 flat angles C4'-P-C4' energy: -73.672 flat angles P-C4'-P energy: -59.396 tors. eta vs tors. theta energy: -95.290 Dist. restrs. and SS energy: 1.188 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -1072.250757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.250757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.805074 (E_RNA) where: Base-Base interactions energy: -742.446 where: short stacking energy: -317.926 Base-Backbone interact. energy: 0.462 local terms energy: -330.820984 where: bonds (distance) C4'-P energy: -61.563 bonds (distance) P-C4' energy: -61.035 flat angles C4'-P-C4' energy: -66.490 flat angles P-C4'-P energy: -47.238 tors. eta vs tors. theta energy: -94.495 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -1052.826339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.826339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.078558 (E_RNA) where: Base-Base interactions energy: -730.677 where: short stacking energy: -311.630 Base-Backbone interact. energy: -1.137 local terms energy: -322.263672 where: bonds (distance) C4'-P energy: -52.195 bonds (distance) P-C4' energy: -59.929 flat angles C4'-P-C4' energy: -68.102 flat angles P-C4'-P energy: -51.854 tors. eta vs tors. theta energy: -90.183 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -992.797709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.797709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.641796 (E_RNA) where: Base-Base interactions energy: -686.650 where: short stacking energy: -282.463 Base-Backbone interact. energy: -2.849 local terms energy: -304.143300 where: bonds (distance) C4'-P energy: -50.313 bonds (distance) P-C4' energy: -56.428 flat angles C4'-P-C4' energy: -68.058 flat angles P-C4'-P energy: -45.678 tors. eta vs tors. theta energy: -83.667 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -942.068835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.068835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.523194 (E_RNA) where: Base-Base interactions energy: -637.391 where: short stacking energy: -271.686 Base-Backbone interact. energy: 0.608 local terms energy: -306.740704 where: bonds (distance) C4'-P energy: -57.911 bonds (distance) P-C4' energy: -58.385 flat angles C4'-P-C4' energy: -67.926 flat angles P-C4'-P energy: -49.261 tors. eta vs tors. theta energy: -73.259 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -909.402518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.402518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.438705 (E_RNA) where: Base-Base interactions energy: -615.032 where: short stacking energy: -250.106 Base-Backbone interact. energy: 2.308 local terms energy: -297.715065 where: bonds (distance) C4'-P energy: -64.412 bonds (distance) P-C4' energy: -66.208 flat angles C4'-P-C4' energy: -67.337 flat angles P-C4'-P energy: -30.283 tors. eta vs tors. theta energy: -69.474 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -878.444922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.444922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.176858 (E_RNA) where: Base-Base interactions energy: -608.484 where: short stacking energy: -247.123 Base-Backbone interact. energy: 0.961 local terms energy: -272.654045 where: bonds (distance) C4'-P energy: -50.080 bonds (distance) P-C4' energy: -46.322 flat angles C4'-P-C4' energy: -59.156 flat angles P-C4'-P energy: -38.719 tors. eta vs tors. theta energy: -78.378 Dist. restrs. and SS energy: 1.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -791.367788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.367788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.628457 (E_RNA) where: Base-Base interactions energy: -536.771 where: short stacking energy: -231.405 Base-Backbone interact. energy: -1.970 local terms energy: -253.887932 where: bonds (distance) C4'-P energy: -49.982 bonds (distance) P-C4' energy: -45.040 flat angles C4'-P-C4' energy: -64.346 flat angles P-C4'-P energy: -31.727 tors. eta vs tors. theta energy: -62.793 Dist. restrs. and SS energy: 1.261 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -762.532330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.532330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.110556 (E_RNA) where: Base-Base interactions energy: -510.975 where: short stacking energy: -213.304 Base-Backbone interact. energy: 0.564 local terms energy: -253.699724 where: bonds (distance) C4'-P energy: -45.825 bonds (distance) P-C4' energy: -49.845 flat angles C4'-P-C4' energy: -53.355 flat angles P-C4'-P energy: -47.185 tors. eta vs tors. theta energy: -57.491 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -726.461539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.461539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.322101 (E_RNA) where: Base-Base interactions energy: -497.189 where: short stacking energy: -210.815 Base-Backbone interact. energy: -0.249 local terms energy: -230.884212 where: bonds (distance) C4'-P energy: -46.068 bonds (distance) P-C4' energy: -47.536 flat angles C4'-P-C4' energy: -60.424 flat angles P-C4'-P energy: -24.674 tors. eta vs tors. theta energy: -52.182 Dist. restrs. and SS energy: 1.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -1090.382369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.382369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.589784 (E_RNA) where: Base-Base interactions energy: -726.801 where: short stacking energy: -306.704 Base-Backbone interact. energy: -0.456 local terms energy: -365.333459 where: bonds (distance) C4'-P energy: -66.919 bonds (distance) P-C4' energy: -74.487 flat angles C4'-P-C4' energy: -76.006 flat angles P-C4'-P energy: -51.392 tors. eta vs tors. theta energy: -96.529 Dist. restrs. and SS energy: 2.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -1073.383925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.383925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.195742 (E_RNA) where: Base-Base interactions energy: -724.038 where: short stacking energy: -308.984 Base-Backbone interact. energy: -0.783 local terms energy: -349.374595 where: bonds (distance) C4'-P energy: -63.892 bonds (distance) P-C4' energy: -67.467 flat angles C4'-P-C4' energy: -70.384 flat angles P-C4'-P energy: -51.899 tors. eta vs tors. theta energy: -95.732 Dist. restrs. and SS energy: 0.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -1031.147474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.147474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.511709 (E_RNA) where: Base-Base interactions energy: -717.062 where: short stacking energy: -284.298 Base-Backbone interact. energy: -0.538 local terms energy: -313.912307 where: bonds (distance) C4'-P energy: -58.385 bonds (distance) P-C4' energy: -56.939 flat angles C4'-P-C4' energy: -71.891 flat angles P-C4'-P energy: -40.908 tors. eta vs tors. theta energy: -85.789 Dist. restrs. and SS energy: 0.364 (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: 1 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -1023.412918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.412918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.797616 (E_RNA) where: Base-Base interactions energy: -691.959 where: short stacking energy: -293.561 Base-Backbone interact. energy: -2.137 local terms energy: -331.702150 where: bonds (distance) C4'-P energy: -54.474 bonds (distance) P-C4' energy: -67.906 flat angles C4'-P-C4' energy: -70.662 flat angles P-C4'-P energy: -41.128 tors. eta vs tors. theta energy: -97.532 Dist. restrs. and SS energy: 2.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -980.251612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.251612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.624235 (E_RNA) where: Base-Base interactions energy: -657.175 where: short stacking energy: -275.844 Base-Backbone interact. energy: 1.863 local terms energy: -325.312874 where: bonds (distance) C4'-P energy: -54.203 bonds (distance) P-C4' energy: -67.297 flat angles C4'-P-C4' energy: -67.565 flat angles P-C4'-P energy: -48.606 tors. eta vs tors. theta energy: -87.642 Dist. restrs. and SS energy: 0.373 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -925.207694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.207694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.287920 (E_RNA) where: Base-Base interactions energy: -639.259 where: short stacking energy: -239.692 Base-Backbone interact. energy: -1.863 local terms energy: -285.166184 where: bonds (distance) C4'-P energy: -53.084 bonds (distance) P-C4' energy: -53.488 flat angles C4'-P-C4' energy: -59.667 flat angles P-C4'-P energy: -45.530 tors. eta vs tors. theta energy: -73.397 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -873.297674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.297674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.510912 (E_RNA) where: Base-Base interactions energy: -572.748 where: short stacking energy: -237.994 Base-Backbone interact. energy: -1.086 local terms energy: -300.676925 where: bonds (distance) C4'-P energy: -58.957 bonds (distance) P-C4' energy: -59.976 flat angles C4'-P-C4' energy: -64.642 flat angles P-C4'-P energy: -43.768 tors. eta vs tors. theta energy: -73.334 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -776.200237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.200237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.833565 (E_RNA) where: Base-Base interactions energy: -525.769 where: short stacking energy: -217.274 Base-Backbone interact. energy: 2.871 local terms energy: -253.934966 where: bonds (distance) C4'-P energy: -48.395 bonds (distance) P-C4' energy: -52.254 flat angles C4'-P-C4' energy: -55.576 flat angles P-C4'-P energy: -37.377 tors. eta vs tors. theta energy: -60.333 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -761.700617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.700617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.323978 (E_RNA) where: Base-Base interactions energy: -532.327 where: short stacking energy: -217.517 Base-Backbone interact. energy: 0.009 local terms energy: -230.006583 where: bonds (distance) C4'-P energy: -42.043 bonds (distance) P-C4' energy: -42.815 flat angles C4'-P-C4' energy: -55.194 flat angles P-C4'-P energy: -39.082 tors. eta vs tors. theta energy: -50.873 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -687.315229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.315229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.138679 (E_RNA) where: Base-Base interactions energy: -451.088 where: short stacking energy: -176.310 Base-Backbone interact. energy: 0.393 local terms energy: -237.444496 where: bonds (distance) C4'-P energy: -50.155 bonds (distance) P-C4' energy: -51.685 flat angles C4'-P-C4' energy: -57.717 flat angles P-C4'-P energy: -31.513 tors. eta vs tors. theta energy: -46.374 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -1090.777766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.777766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.632630 (E_RNA) where: Base-Base interactions energy: -759.309 where: short stacking energy: -326.081 Base-Backbone interact. energy: 0.088 local terms energy: -332.411750 where: bonds (distance) C4'-P energy: -56.255 bonds (distance) P-C4' energy: -69.600 flat angles C4'-P-C4' energy: -72.985 flat angles P-C4'-P energy: -47.436 tors. eta vs tors. theta energy: -86.136 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -1063.381748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.381748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.440690 (E_RNA) where: Base-Base interactions energy: -721.951 where: short stacking energy: -317.490 Base-Backbone interact. energy: -0.408 local terms energy: -342.081787 where: bonds (distance) C4'-P energy: -61.062 bonds (distance) P-C4' energy: -65.130 flat angles C4'-P-C4' energy: -70.595 flat angles P-C4'-P energy: -49.631 tors. eta vs tors. theta energy: -95.664 Dist. restrs. and SS energy: 1.059 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -1026.471472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.471472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.389131 (E_RNA) where: Base-Base interactions energy: -700.250 where: short stacking energy: -302.771 Base-Backbone interact. energy: -0.016 local terms energy: -327.122850 where: bonds (distance) C4'-P energy: -61.357 bonds (distance) P-C4' energy: -62.385 flat angles C4'-P-C4' energy: -68.318 flat angles P-C4'-P energy: -42.752 tors. eta vs tors. theta energy: -92.311 Dist. restrs. and SS energy: 0.918 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -1037.706249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.706249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.274038 (E_RNA) where: Base-Base interactions energy: -720.529 where: short stacking energy: -294.956 Base-Backbone interact. energy: -1.215 local terms energy: -317.529559 where: bonds (distance) C4'-P energy: -51.664 bonds (distance) P-C4' energy: -59.525 flat angles C4'-P-C4' energy: -67.972 flat angles P-C4'-P energy: -51.350 tors. eta vs tors. theta energy: -87.019 Dist. restrs. and SS energy: 1.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -986.666893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.666893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.739747 (E_RNA) where: Base-Base interactions energy: -678.286 where: short stacking energy: -273.762 Base-Backbone interact. energy: -0.624 local terms energy: -308.829558 where: bonds (distance) C4'-P energy: -57.337 bonds (distance) P-C4' energy: -57.581 flat angles C4'-P-C4' energy: -66.562 flat angles P-C4'-P energy: -41.765 tors. eta vs tors. theta energy: -85.585 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -927.774327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.774327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.546068 (E_RNA) where: Base-Base interactions energy: -630.496 where: short stacking energy: -270.178 Base-Backbone interact. energy: -1.409 local terms energy: -297.641227 where: bonds (distance) C4'-P energy: -60.446 bonds (distance) P-C4' energy: -50.808 flat angles C4'-P-C4' energy: -66.511 flat angles P-C4'-P energy: -41.074 tors. eta vs tors. theta energy: -78.802 Dist. restrs. and SS energy: 1.772 (S_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: 280 Temperature: 1.200000 Total energy: -859.341794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.341794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.101205 (E_RNA) where: Base-Base interactions energy: -586.633 where: short stacking energy: -235.055 Base-Backbone interact. energy: -2.144 local terms energy: -271.324603 where: bonds (distance) C4'-P energy: -50.454 bonds (distance) P-C4' energy: -54.317 flat angles C4'-P-C4' energy: -63.928 flat angles P-C4'-P energy: -37.888 tors. eta vs tors. theta energy: -64.738 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -809.941082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.941082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.913743 (E_RNA) where: Base-Base interactions energy: -543.359 where: short stacking energy: -228.563 Base-Backbone interact. energy: -0.584 local terms energy: -266.970711 where: bonds (distance) C4'-P energy: -39.176 bonds (distance) P-C4' energy: -61.620 flat angles C4'-P-C4' energy: -61.569 flat angles P-C4'-P energy: -34.661 tors. eta vs tors. theta energy: -69.944 Dist. restrs. and SS energy: 0.973 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -778.443833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.443833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.546111 (E_RNA) where: Base-Base interactions energy: -527.393 where: short stacking energy: -211.156 Base-Backbone interact. energy: -0.157 local terms energy: -251.995759 where: bonds (distance) C4'-P energy: -48.320 bonds (distance) P-C4' energy: -52.219 flat angles C4'-P-C4' energy: -57.828 flat angles P-C4'-P energy: -34.548 tors. eta vs tors. theta energy: -59.081 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -714.579015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.579015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.973815 (E_RNA) where: Base-Base interactions energy: -475.900 where: short stacking energy: -182.263 Base-Backbone interact. energy: -3.773 local terms energy: -239.301323 where: bonds (distance) C4'-P energy: -38.324 bonds (distance) P-C4' energy: -56.606 flat angles C4'-P-C4' energy: -55.603 flat angles P-C4'-P energy: -36.966 tors. eta vs tors. theta energy: -51.802 Dist. restrs. and SS energy: 4.395 (S_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: 281 Temperature: 0.900000 Total energy: -1120.032135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.032135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.501097 (E_RNA) where: Base-Base interactions energy: -759.292 where: short stacking energy: -322.904 Base-Backbone interact. energy: -0.548 local terms energy: -361.660999 where: bonds (distance) C4'-P energy: -66.421 bonds (distance) P-C4' energy: -63.207 flat angles C4'-P-C4' energy: -77.747 flat angles P-C4'-P energy: -52.567 tors. eta vs tors. theta energy: -101.718 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -1058.208403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.208403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.009113 (E_RNA) where: Base-Base interactions energy: -732.035 where: short stacking energy: -309.233 Base-Backbone interact. energy: -1.806 local terms energy: -325.167909 where: bonds (distance) C4'-P energy: -55.255 bonds (distance) P-C4' energy: -60.179 flat angles C4'-P-C4' energy: -70.238 flat angles P-C4'-P energy: -44.362 tors. eta vs tors. theta energy: -95.134 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -1025.903062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.903062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.499443 (E_RNA) where: Base-Base interactions energy: -705.838 where: short stacking energy: -295.048 Base-Backbone interact. energy: -1.417 local terms energy: -319.245066 where: bonds (distance) C4'-P energy: -66.516 bonds (distance) P-C4' energy: -62.758 flat angles C4'-P-C4' energy: -55.960 flat angles P-C4'-P energy: -44.595 tors. eta vs tors. theta energy: -89.416 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -1034.605934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.605934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.328295 (E_RNA) where: Base-Base interactions energy: -702.693 where: short stacking energy: -291.802 Base-Backbone interact. energy: -1.152 local terms energy: -331.482910 where: bonds (distance) C4'-P energy: -59.868 bonds (distance) P-C4' energy: -63.290 flat angles C4'-P-C4' energy: -68.758 flat angles P-C4'-P energy: -48.473 tors. eta vs tors. theta energy: -91.094 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -976.318009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.318009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.875439 (E_RNA) where: Base-Base interactions energy: -664.925 where: short stacking energy: -279.697 Base-Backbone interact. energy: -0.973 local terms energy: -310.976502 where: bonds (distance) C4'-P energy: -53.846 bonds (distance) P-C4' energy: -53.994 flat angles C4'-P-C4' energy: -64.421 flat angles P-C4'-P energy: -53.888 tors. eta vs tors. theta energy: -84.829 Dist. restrs. and SS energy: 0.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -891.650936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.650936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.401452 (E_RNA) where: Base-Base interactions energy: -597.125 where: short stacking energy: -244.503 Base-Backbone interact. energy: -2.514 local terms energy: -292.762554 where: bonds (distance) C4'-P energy: -60.261 bonds (distance) P-C4' energy: -62.008 flat angles C4'-P-C4' energy: -62.831 flat angles P-C4'-P energy: -35.954 tors. eta vs tors. theta energy: -71.708 Dist. restrs. and SS energy: 0.751 (S_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: 281 Temperature: 1.200000 Total energy: -861.226910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.226910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.244519 (E_RNA) where: Base-Base interactions energy: -587.136 where: short stacking energy: -248.636 Base-Backbone interact. energy: 0.348 local terms energy: -275.457006 where: bonds (distance) C4'-P energy: -57.933 bonds (distance) P-C4' energy: -63.261 flat angles C4'-P-C4' energy: -50.001 flat angles P-C4'-P energy: -32.199 tors. eta vs tors. theta energy: -72.063 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -799.093450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.093450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.339946 (E_RNA) where: Base-Base interactions energy: -541.020 where: short stacking energy: -212.041 Base-Backbone interact. energy: -1.225 local terms energy: -258.095149 where: bonds (distance) C4'-P energy: -50.995 bonds (distance) P-C4' energy: -45.784 flat angles C4'-P-C4' energy: -57.632 flat angles P-C4'-P energy: -40.000 tors. eta vs tors. theta energy: -63.684 Dist. restrs. and SS energy: 1.246 (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: 2 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -801.736356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.736356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.198976 (E_RNA) where: Base-Base interactions energy: -550.736 where: short stacking energy: -209.427 Base-Backbone interact. energy: -1.016 local terms energy: -250.446567 where: bonds (distance) C4'-P energy: -45.251 bonds (distance) P-C4' energy: -38.974 flat angles C4'-P-C4' energy: -64.456 flat angles P-C4'-P energy: -41.469 tors. eta vs tors. theta energy: -60.297 Dist. restrs. and SS energy: 0.463 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -709.274733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.274733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.984175 (E_RNA) where: Base-Base interactions energy: -500.683 where: short stacking energy: -198.014 Base-Backbone interact. energy: 0.585 local terms energy: -209.886474 where: bonds (distance) C4'-P energy: -39.521 bonds (distance) P-C4' energy: -39.844 flat angles C4'-P-C4' energy: -49.976 flat angles P-C4'-P energy: -28.717 tors. eta vs tors. theta energy: -51.828 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -1126.139277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.139277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.536899 (E_RNA) where: Base-Base interactions energy: -773.714 where: short stacking energy: -332.376 Base-Backbone interact. energy: -1.321 local terms energy: -353.502580 where: bonds (distance) C4'-P energy: -61.861 bonds (distance) P-C4' energy: -66.523 flat angles C4'-P-C4' energy: -74.752 flat angles P-C4'-P energy: -47.385 tors. eta vs tors. theta energy: -102.982 Dist. restrs. and SS energy: 2.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -1062.872831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.872831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.447047 (E_RNA) where: Base-Base interactions energy: -717.241 where: short stacking energy: -315.610 Base-Backbone interact. energy: -0.908 local terms energy: -345.298075 where: bonds (distance) C4'-P energy: -67.006 bonds (distance) P-C4' energy: -57.892 flat angles C4'-P-C4' energy: -67.618 flat angles P-C4'-P energy: -53.584 tors. eta vs tors. theta energy: -99.197 Dist. restrs. and SS energy: 0.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -1064.606386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.606386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.144575 (E_RNA) where: Base-Base interactions energy: -744.507 where: short stacking energy: -293.766 Base-Backbone interact. energy: -1.113 local terms energy: -321.525046 where: bonds (distance) C4'-P energy: -66.241 bonds (distance) P-C4' energy: -60.002 flat angles C4'-P-C4' energy: -59.447 flat angles P-C4'-P energy: -41.824 tors. eta vs tors. theta energy: -94.011 Dist. restrs. and SS energy: 2.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -984.367680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.367680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.887925 (E_RNA) where: Base-Base interactions energy: -663.663 where: short stacking energy: -285.959 Base-Backbone interact. energy: -0.403 local terms energy: -320.821975 where: bonds (distance) C4'-P energy: -60.175 bonds (distance) P-C4' energy: -62.108 flat angles C4'-P-C4' energy: -70.338 flat angles P-C4'-P energy: -43.569 tors. eta vs tors. theta energy: -84.633 Dist. restrs. and SS energy: 0.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -990.505711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.505711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.064667 (E_RNA) where: Base-Base interactions energy: -669.898 where: short stacking energy: -276.446 Base-Backbone interact. energy: -2.135 local terms energy: -320.031600 where: bonds (distance) C4'-P energy: -68.406 bonds (distance) P-C4' energy: -62.970 flat angles C4'-P-C4' energy: -67.430 flat angles P-C4'-P energy: -37.444 tors. eta vs tors. theta energy: -83.782 Dist. restrs. and SS energy: 1.559 (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: 8 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -889.682135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.682135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.953110 (E_RNA) where: Base-Base interactions energy: -590.542 where: short stacking energy: -248.820 Base-Backbone interact. energy: -1.777 local terms energy: -298.633755 where: bonds (distance) C4'-P energy: -63.566 bonds (distance) P-C4' energy: -58.752 flat angles C4'-P-C4' energy: -60.587 flat angles P-C4'-P energy: -40.753 tors. eta vs tors. theta energy: -74.975 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -878.535899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.535899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.446816 (E_RNA) where: Base-Base interactions energy: -589.686 where: short stacking energy: -237.062 Base-Backbone interact. energy: -0.615 local terms energy: -289.145135 where: bonds (distance) C4'-P energy: -62.628 bonds (distance) P-C4' energy: -60.015 flat angles C4'-P-C4' energy: -62.411 flat angles P-C4'-P energy: -30.173 tors. eta vs tors. theta energy: -73.917 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -805.680899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.680899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.204639 (E_RNA) where: Base-Base interactions energy: -556.594 where: short stacking energy: -230.300 Base-Backbone interact. energy: -1.750 local terms energy: -247.860407 where: bonds (distance) C4'-P energy: -42.207 bonds (distance) P-C4' energy: -52.678 flat angles C4'-P-C4' energy: -54.646 flat angles P-C4'-P energy: -39.160 tors. eta vs tors. theta energy: -59.170 Dist. restrs. and SS energy: 0.524 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -775.096753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.096753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.557976 (E_RNA) where: Base-Base interactions energy: -516.094 where: short stacking energy: -203.958 Base-Backbone interact. energy: -0.582 local terms energy: -259.882140 where: bonds (distance) C4'-P energy: -44.966 bonds (distance) P-C4' energy: -55.821 flat angles C4'-P-C4' energy: -62.345 flat angles P-C4'-P energy: -36.441 tors. eta vs tors. theta energy: -60.310 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -747.469787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.469787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.672256 (E_RNA) where: Base-Base interactions energy: -512.079 where: short stacking energy: -219.334 Base-Backbone interact. energy: 0.317 local terms energy: -236.910776 where: bonds (distance) C4'-P energy: -51.553 bonds (distance) P-C4' energy: -49.420 flat angles C4'-P-C4' energy: -52.117 flat angles P-C4'-P energy: -28.913 tors. eta vs tors. theta energy: -54.908 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -1121.720311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.720311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.571530 (E_RNA) where: Base-Base interactions energy: -779.233 where: short stacking energy: -322.488 Base-Backbone interact. energy: -0.513 local terms energy: -344.826047 where: bonds (distance) C4'-P energy: -62.477 bonds (distance) P-C4' energy: -61.946 flat angles C4'-P-C4' energy: -70.582 flat angles P-C4'-P energy: -51.443 tors. eta vs tors. theta energy: -98.379 Dist. restrs. and SS energy: 2.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -1062.186448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.186448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.011225 (E_RNA) where: Base-Base interactions energy: -726.810 where: short stacking energy: -317.139 Base-Backbone interact. energy: -1.373 local terms energy: -334.828175 where: bonds (distance) C4'-P energy: -64.791 bonds (distance) P-C4' energy: -59.610 flat angles C4'-P-C4' energy: -72.368 flat angles P-C4'-P energy: -42.079 tors. eta vs tors. theta energy: -95.981 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -1059.272218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.272218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1060.694730 (E_RNA) where: Base-Base interactions energy: -724.833 where: short stacking energy: -281.326 Base-Backbone interact. energy: 2.842 local terms energy: -338.703358 where: bonds (distance) C4'-P energy: -66.907 bonds (distance) P-C4' energy: -65.614 flat angles C4'-P-C4' energy: -64.717 flat angles P-C4'-P energy: -52.182 tors. eta vs tors. theta energy: -89.283 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -979.459297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.459297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.368806 (E_RNA) where: Base-Base interactions energy: -653.641 where: short stacking energy: -281.141 Base-Backbone interact. energy: 1.064 local terms energy: -327.791619 where: bonds (distance) C4'-P energy: -66.564 bonds (distance) P-C4' energy: -63.042 flat angles C4'-P-C4' energy: -74.783 flat angles P-C4'-P energy: -42.543 tors. eta vs tors. theta energy: -80.861 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -962.215172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.215172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.654979 (E_RNA) where: Base-Base interactions energy: -649.215 where: short stacking energy: -257.839 Base-Backbone interact. energy: -1.187 local terms energy: -312.253321 where: bonds (distance) C4'-P energy: -55.127 bonds (distance) P-C4' energy: -62.817 flat angles C4'-P-C4' energy: -63.417 flat angles P-C4'-P energy: -42.779 tors. eta vs tors. theta energy: -88.114 Dist. restrs. and SS energy: 0.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -924.006598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.006598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.480351 (E_RNA) where: Base-Base interactions energy: -616.290 where: short stacking energy: -273.383 Base-Backbone interact. energy: -1.367 local terms energy: -307.823730 where: bonds (distance) C4'-P energy: -46.799 bonds (distance) P-C4' energy: -69.595 flat angles C4'-P-C4' energy: -64.050 flat angles P-C4'-P energy: -42.405 tors. eta vs tors. theta energy: -84.974 Dist. restrs. and SS energy: 1.474 (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: 283 Temperature: 1.200000 Total energy: -880.266805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.266805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.490421 (E_RNA) where: Base-Base interactions energy: -597.394 where: short stacking energy: -249.645 Base-Backbone interact. energy: -1.435 local terms energy: -282.661269 where: bonds (distance) C4'-P energy: -54.139 bonds (distance) P-C4' energy: -53.191 flat angles C4'-P-C4' energy: -60.036 flat angles P-C4'-P energy: -35.098 tors. eta vs tors. theta energy: -80.196 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -795.751949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.751949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.475416 (E_RNA) where: Base-Base interactions energy: -538.026 where: short stacking energy: -229.111 Base-Backbone interact. energy: -0.933 local terms energy: -257.516093 where: bonds (distance) C4'-P energy: -44.175 bonds (distance) P-C4' energy: -47.288 flat angles C4'-P-C4' energy: -64.519 flat angles P-C4'-P energy: -36.834 tors. eta vs tors. theta energy: -64.701 Dist. restrs. and SS energy: 0.723 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -782.334539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.334539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.723683 (E_RNA) where: Base-Base interactions energy: -556.984 where: short stacking energy: -224.789 Base-Backbone interact. energy: -1.187 local terms energy: -225.552696 where: bonds (distance) C4'-P energy: -41.346 bonds (distance) P-C4' energy: -47.751 flat angles C4'-P-C4' energy: -57.136 flat angles P-C4'-P energy: -18.693 tors. eta vs tors. theta energy: -60.626 Dist. restrs. and SS energy: 1.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -749.067246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.067246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.773663 (E_RNA) where: Base-Base interactions energy: -492.607 where: short stacking energy: -190.975 Base-Backbone interact. energy: -0.509 local terms energy: -256.657989 where: bonds (distance) C4'-P energy: -60.264 bonds (distance) P-C4' energy: -56.416 flat angles C4'-P-C4' energy: -42.038 flat angles P-C4'-P energy: -41.381 tors. eta vs tors. theta energy: -56.559 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -1094.547991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.547991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.777963 (E_RNA) where: Base-Base interactions energy: -762.289 where: short stacking energy: -302.433 Base-Backbone interact. energy: 0.519 local terms energy: -333.007347 where: bonds (distance) C4'-P energy: -61.938 bonds (distance) P-C4' energy: -65.103 flat angles C4'-P-C4' energy: -65.044 flat angles P-C4'-P energy: -51.153 tors. eta vs tors. theta energy: -89.771 Dist. restrs. and SS energy: 0.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -1051.743543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.743543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.760274 (E_RNA) where: Base-Base interactions energy: -727.475 where: short stacking energy: -305.905 Base-Backbone interact. energy: -1.918 local terms energy: -323.367003 where: bonds (distance) C4'-P energy: -59.806 bonds (distance) P-C4' energy: -59.937 flat angles C4'-P-C4' energy: -71.736 flat angles P-C4'-P energy: -45.860 tors. eta vs tors. theta energy: -86.028 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -1063.615686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.615686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.279550 (E_RNA) where: Base-Base interactions energy: -715.244 where: short stacking energy: -301.088 Base-Backbone interact. energy: -0.746 local terms energy: -349.289756 where: bonds (distance) C4'-P energy: -64.057 bonds (distance) P-C4' energy: -70.304 flat angles C4'-P-C4' energy: -74.365 flat angles P-C4'-P energy: -45.407 tors. eta vs tors. theta energy: -95.157 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -984.924643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.924643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.220153 (E_RNA) where: Base-Base interactions energy: -674.221 where: short stacking energy: -271.918 Base-Backbone interact. energy: 0.126 local terms energy: -311.125277 where: bonds (distance) C4'-P energy: -46.875 bonds (distance) P-C4' energy: -63.059 flat angles C4'-P-C4' energy: -74.124 flat angles P-C4'-P energy: -41.818 tors. eta vs tors. theta energy: -85.249 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -950.196024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.196024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.749704 (E_RNA) where: Base-Base interactions energy: -653.983 where: short stacking energy: -264.289 Base-Backbone interact. energy: -0.652 local terms energy: -296.114377 where: bonds (distance) C4'-P energy: -52.663 bonds (distance) P-C4' energy: -45.298 flat angles C4'-P-C4' energy: -60.964 flat angles P-C4'-P energy: -54.887 tors. eta vs tors. theta energy: -82.303 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -896.656117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.656117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.078580 (E_RNA) where: Base-Base interactions energy: -628.587 where: short stacking energy: -258.839 Base-Backbone interact. energy: -1.323 local terms energy: -268.169039 where: bonds (distance) C4'-P energy: -44.254 bonds (distance) P-C4' energy: -57.136 flat angles C4'-P-C4' energy: -57.199 flat angles P-C4'-P energy: -31.540 tors. eta vs tors. theta energy: -78.040 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -886.054291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.054291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.967507 (E_RNA) where: Base-Base interactions energy: -591.254 where: short stacking energy: -250.113 Base-Backbone interact. energy: -1.502 local terms energy: -294.211058 where: bonds (distance) C4'-P energy: -57.422 bonds (distance) P-C4' energy: -61.768 flat angles C4'-P-C4' energy: -64.366 flat angles P-C4'-P energy: -36.044 tors. eta vs tors. theta energy: -74.612 Dist. restrs. and SS energy: 0.913 (S_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: 284 Temperature: 1.250000 Total energy: -869.405601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.405601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.308796 (E_RNA) where: Base-Base interactions energy: -608.635 where: short stacking energy: -244.808 Base-Backbone interact. energy: 1.380 local terms energy: -263.053816 where: bonds (distance) C4'-P energy: -56.726 bonds (distance) P-C4' energy: -58.441 flat angles C4'-P-C4' energy: -58.590 flat angles P-C4'-P energy: -31.070 tors. eta vs tors. theta energy: -58.226 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -791.157118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.157118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.223789 (E_RNA) where: Base-Base interactions energy: -531.021 where: short stacking energy: -217.183 Base-Backbone interact. energy: -0.889 local terms energy: -260.314211 where: bonds (distance) C4'-P energy: -47.510 bonds (distance) P-C4' energy: -53.151 flat angles C4'-P-C4' energy: -54.663 flat angles P-C4'-P energy: -34.596 tors. eta vs tors. theta energy: -70.394 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -760.536381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.536381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.093878 (E_RNA) where: Base-Base interactions energy: -530.616 where: short stacking energy: -195.140 Base-Backbone interact. energy: 4.314 local terms energy: -236.791661 where: bonds (distance) C4'-P energy: -52.457 bonds (distance) P-C4' energy: -51.779 flat angles C4'-P-C4' energy: -49.228 flat angles P-C4'-P energy: -43.780 tors. eta vs tors. theta energy: -39.548 Dist. restrs. and SS energy: 2.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -1124.683776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.683776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.326493 (E_RNA) where: Base-Base interactions energy: -785.844 where: short stacking energy: -312.073 Base-Backbone interact. energy: -1.664 local terms energy: -339.818473 where: bonds (distance) C4'-P energy: -65.751 bonds (distance) P-C4' energy: -60.279 flat angles C4'-P-C4' energy: -76.123 flat angles P-C4'-P energy: -44.334 tors. eta vs tors. theta energy: -93.331 Dist. restrs. and SS energy: 2.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -1069.330461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.330461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.494971 (E_RNA) where: Base-Base interactions energy: -740.388 where: short stacking energy: -299.684 Base-Backbone interact. energy: -1.237 local terms energy: -328.869467 where: bonds (distance) C4'-P energy: -62.402 bonds (distance) P-C4' energy: -58.115 flat angles C4'-P-C4' energy: -69.448 flat angles P-C4'-P energy: -45.418 tors. eta vs tors. theta energy: -93.487 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -1043.914534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.914534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.889694 (E_RNA) where: Base-Base interactions energy: -715.246 where: short stacking energy: -302.565 Base-Backbone interact. energy: -0.879 local terms energy: -328.764637 where: bonds (distance) C4'-P energy: -55.711 bonds (distance) P-C4' energy: -75.301 flat angles C4'-P-C4' energy: -61.382 flat angles P-C4'-P energy: -41.574 tors. eta vs tors. theta energy: -94.796 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -983.555334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.555334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.971015 (E_RNA) where: Base-Base interactions energy: -680.233 where: short stacking energy: -263.336 Base-Backbone interact. energy: -1.921 local terms energy: -301.817355 where: bonds (distance) C4'-P energy: -61.613 bonds (distance) P-C4' energy: -53.787 flat angles C4'-P-C4' energy: -64.897 flat angles P-C4'-P energy: -50.056 tors. eta vs tors. theta energy: -71.465 Dist. restrs. and SS energy: 0.416 (S_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: 285 Temperature: 1.100000 Total energy: -946.576984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.576984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.333717 (E_RNA) where: Base-Base interactions energy: -646.211 where: short stacking energy: -274.624 Base-Backbone interact. energy: 1.651 local terms energy: -302.773747 where: bonds (distance) C4'-P energy: -55.554 bonds (distance) P-C4' energy: -61.801 flat angles C4'-P-C4' energy: -70.200 flat angles P-C4'-P energy: -36.754 tors. eta vs tors. theta energy: -78.465 Dist. restrs. and SS energy: 0.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -917.059556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.059556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.845787 (E_RNA) where: Base-Base interactions energy: -625.939 where: short stacking energy: -243.514 Base-Backbone interact. energy: -3.361 local terms energy: -288.545840 where: bonds (distance) C4'-P energy: -60.480 bonds (distance) P-C4' energy: -56.819 flat angles C4'-P-C4' energy: -71.576 flat angles P-C4'-P energy: -31.699 tors. eta vs tors. theta energy: -67.973 Dist. restrs. and SS energy: 0.786 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -857.108496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.108496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.143475 (E_RNA) where: Base-Base interactions energy: -581.992 where: short stacking energy: -234.412 Base-Backbone interact. energy: -0.797 local terms energy: -275.354335 where: bonds (distance) C4'-P energy: -55.601 bonds (distance) P-C4' energy: -55.295 flat angles C4'-P-C4' energy: -60.514 flat angles P-C4'-P energy: -42.810 tors. eta vs tors. theta energy: -61.135 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -869.838857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.838857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.411742 (E_RNA) where: Base-Base interactions energy: -588.142 where: short stacking energy: -227.180 Base-Backbone interact. energy: 0.612 local terms energy: -283.881524 where: bonds (distance) C4'-P energy: -50.592 bonds (distance) P-C4' energy: -65.260 flat angles C4'-P-C4' energy: -65.951 flat angles P-C4'-P energy: -36.065 tors. eta vs tors. theta energy: -66.014 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -756.198043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.198043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.946004 (E_RNA) where: Base-Base interactions energy: -514.482 where: short stacking energy: -200.216 Base-Backbone interact. energy: 1.351 local terms energy: -243.815463 where: bonds (distance) C4'-P energy: -59.931 bonds (distance) P-C4' energy: -53.529 flat angles C4'-P-C4' energy: -55.537 flat angles P-C4'-P energy: -24.202 tors. eta vs tors. theta energy: -50.616 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -711.571868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.571868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.587236 (E_RNA) where: Base-Base interactions energy: -476.146 where: short stacking energy: -203.084 Base-Backbone interact. energy: -1.964 local terms energy: -235.477346 where: bonds (distance) C4'-P energy: -42.762 bonds (distance) P-C4' energy: -51.115 flat angles C4'-P-C4' energy: -54.327 flat angles P-C4'-P energy: -32.699 tors. eta vs tors. theta energy: -54.575 Dist. restrs. and SS energy: 2.015 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -1114.911150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.911150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.552233 (E_RNA) where: Base-Base interactions energy: -765.254 where: short stacking energy: -303.617 Base-Backbone interact. energy: -2.731 local terms energy: -348.566999 where: bonds (distance) C4'-P energy: -57.380 bonds (distance) P-C4' energy: -68.875 flat angles C4'-P-C4' energy: -73.808 flat angles P-C4'-P energy: -56.226 tors. eta vs tors. theta energy: -92.278 Dist. restrs. and SS energy: 1.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -1083.297215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.297215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.198898 (E_RNA) where: Base-Base interactions energy: -745.554 where: short stacking energy: -295.974 Base-Backbone interact. energy: -0.227 local terms energy: -339.417923 where: bonds (distance) C4'-P energy: -59.010 bonds (distance) P-C4' energy: -69.352 flat angles C4'-P-C4' energy: -70.923 flat angles P-C4'-P energy: -54.810 tors. eta vs tors. theta energy: -85.324 Dist. restrs. and SS energy: 1.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -1050.938883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.938883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.483593 (E_RNA) where: Base-Base interactions energy: -704.741 where: short stacking energy: -308.846 Base-Backbone interact. energy: 1.383 local terms energy: -349.124933 where: bonds (distance) C4'-P energy: -61.941 bonds (distance) P-C4' energy: -66.193 flat angles C4'-P-C4' energy: -70.231 flat angles P-C4'-P energy: -51.086 tors. eta vs tors. theta energy: -99.673 Dist. restrs. and SS energy: 1.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -961.087793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.087793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.534818 (E_RNA) where: Base-Base interactions energy: -646.830 where: short stacking energy: -290.070 Base-Backbone interact. energy: -0.199 local terms energy: -316.504993 where: bonds (distance) C4'-P energy: -50.544 bonds (distance) P-C4' energy: -66.516 flat angles C4'-P-C4' energy: -66.516 flat angles P-C4'-P energy: -45.722 tors. eta vs tors. theta energy: -87.207 Dist. restrs. and SS energy: 2.447 (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: 6 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -959.119179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.119179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.909604 (E_RNA) where: Base-Base interactions energy: -630.532 where: short stacking energy: -259.394 Base-Backbone interact. energy: -2.113 local terms energy: -327.265166 where: bonds (distance) C4'-P energy: -62.466 bonds (distance) P-C4' energy: -69.173 flat angles C4'-P-C4' energy: -67.858 flat angles P-C4'-P energy: -41.850 tors. eta vs tors. theta energy: -85.919 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -902.603448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.603448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.173462 (E_RNA) where: Base-Base interactions energy: -596.641 where: short stacking energy: -228.854 Base-Backbone interact. energy: 0.828 local terms energy: -308.360688 where: bonds (distance) C4'-P energy: -63.964 bonds (distance) P-C4' energy: -68.981 flat angles C4'-P-C4' energy: -67.081 flat angles P-C4'-P energy: -41.090 tors. eta vs tors. theta energy: -67.245 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -782.467281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.467281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.455258 (E_RNA) where: Base-Base interactions energy: -533.293 where: short stacking energy: -207.217 Base-Backbone interact. energy: -1.608 local terms energy: -249.554617 where: bonds (distance) C4'-P energy: -48.898 bonds (distance) P-C4' energy: -57.012 flat angles C4'-P-C4' energy: -49.984 flat angles P-C4'-P energy: -46.292 tors. eta vs tors. theta energy: -47.369 Dist. restrs. and SS energy: 1.988 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -826.039698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.039698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.709574 (E_RNA) where: Base-Base interactions energy: -561.023 where: short stacking energy: -224.503 Base-Backbone interact. energy: -1.451 local terms energy: -265.235551 where: bonds (distance) C4'-P energy: -46.705 bonds (distance) P-C4' energy: -49.028 flat angles C4'-P-C4' energy: -56.431 flat angles P-C4'-P energy: -41.950 tors. eta vs tors. theta energy: -71.121 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -772.472772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.472772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.956784 (E_RNA) where: Base-Base interactions energy: -530.074 where: short stacking energy: -222.126 Base-Backbone interact. energy: -0.873 local terms energy: -243.010315 where: bonds (distance) C4'-P energy: -43.683 bonds (distance) P-C4' energy: -51.106 flat angles C4'-P-C4' energy: -57.949 flat angles P-C4'-P energy: -29.095 tors. eta vs tors. theta energy: -61.177 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -795.275586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.275586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.651542 (E_RNA) where: Base-Base interactions energy: -531.759 where: short stacking energy: -206.249 Base-Backbone interact. energy: 1.829 local terms energy: -266.721514 where: bonds (distance) C4'-P energy: -54.538 bonds (distance) P-C4' energy: -63.243 flat angles C4'-P-C4' energy: -55.274 flat angles P-C4'-P energy: -38.952 tors. eta vs tors. theta energy: -54.715 Dist. restrs. and SS energy: 1.376 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -1117.969666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.969666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.376864 (E_RNA) where: Base-Base interactions energy: -782.499 where: short stacking energy: -312.260 Base-Backbone interact. energy: -0.392 local terms energy: -336.486259 where: bonds (distance) C4'-P energy: -59.640 bonds (distance) P-C4' energy: -75.763 flat angles C4'-P-C4' energy: -64.398 flat angles P-C4'-P energy: -45.073 tors. eta vs tors. theta energy: -91.612 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -1073.163615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.163615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.393399 (E_RNA) where: Base-Base interactions energy: -737.649 where: short stacking energy: -314.725 Base-Backbone interact. energy: -0.656 local terms energy: -336.087882 where: bonds (distance) C4'-P energy: -55.654 bonds (distance) P-C4' energy: -61.520 flat angles C4'-P-C4' energy: -70.314 flat angles P-C4'-P energy: -49.739 tors. eta vs tors. theta energy: -98.861 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -1014.889504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.889504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.785642 (E_RNA) where: Base-Base interactions energy: -681.329 where: short stacking energy: -308.636 Base-Backbone interact. energy: -0.507 local terms energy: -333.949920 where: bonds (distance) C4'-P energy: -54.348 bonds (distance) P-C4' energy: -62.592 flat angles C4'-P-C4' energy: -71.387 flat angles P-C4'-P energy: -51.322 tors. eta vs tors. theta energy: -94.302 Dist. restrs. and SS energy: 0.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -1025.792233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.792233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.627566 (E_RNA) where: Base-Base interactions energy: -716.636 where: short stacking energy: -294.374 Base-Backbone interact. energy: -0.929 local terms energy: -309.062733 where: bonds (distance) C4'-P energy: -51.766 bonds (distance) P-C4' energy: -51.889 flat angles C4'-P-C4' energy: -71.386 flat angles P-C4'-P energy: -45.918 tors. eta vs tors. theta energy: -88.103 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -921.411335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.411335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.495369 (E_RNA) where: Base-Base interactions energy: -615.299 where: short stacking energy: -264.737 Base-Backbone interact. energy: -4.116 local terms energy: -303.080768 where: bonds (distance) C4'-P energy: -48.610 bonds (distance) P-C4' energy: -64.472 flat angles C4'-P-C4' energy: -61.429 flat angles P-C4'-P energy: -46.016 tors. eta vs tors. theta energy: -82.553 Dist. restrs. and SS energy: 1.084 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -935.127413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.127413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.624724 (E_RNA) where: Base-Base interactions energy: -629.904 where: short stacking energy: -269.805 Base-Backbone interact. energy: -0.581 local terms energy: -306.139860 where: bonds (distance) C4'-P energy: -45.511 bonds (distance) P-C4' energy: -65.066 flat angles C4'-P-C4' energy: -63.869 flat angles P-C4'-P energy: -43.454 tors. eta vs tors. theta energy: -88.239 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -835.590448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.590448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.448910 (E_RNA) where: Base-Base interactions energy: -585.647 where: short stacking energy: -247.802 Base-Backbone interact. energy: -0.739 local terms energy: -251.062959 where: bonds (distance) C4'-P energy: -43.507 bonds (distance) P-C4' energy: -37.900 flat angles C4'-P-C4' energy: -55.810 flat angles P-C4'-P energy: -42.752 tors. eta vs tors. theta energy: -71.094 Dist. restrs. and SS energy: 1.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -826.686521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.686521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.501281 (E_RNA) where: Base-Base interactions energy: -576.454 where: short stacking energy: -227.570 Base-Backbone interact. energy: 3.917 local terms energy: -254.964296 where: bonds (distance) C4'-P energy: -46.345 bonds (distance) P-C4' energy: -54.907 flat angles C4'-P-C4' energy: -58.829 flat angles P-C4'-P energy: -39.297 tors. eta vs tors. theta energy: -55.586 Dist. restrs. and SS energy: 0.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -753.638246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.638246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.556092 (E_RNA) where: Base-Base interactions energy: -502.414 where: short stacking energy: -214.560 Base-Backbone interact. energy: -0.421 local terms energy: -252.721223 where: bonds (distance) C4'-P energy: -63.137 bonds (distance) P-C4' energy: -50.511 flat angles C4'-P-C4' energy: -53.707 flat angles P-C4'-P energy: -34.873 tors. eta vs tors. theta energy: -50.493 Dist. restrs. and SS energy: 1.918 (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: 287 Temperature: 1.350000 Total energy: -749.979604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.979604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.971603 (E_RNA) where: Base-Base interactions energy: -520.891 where: short stacking energy: -199.730 Base-Backbone interact. energy: -1.123 local terms energy: -228.957746 where: bonds (distance) C4'-P energy: -41.097 bonds (distance) P-C4' energy: -47.258 flat angles C4'-P-C4' energy: -59.372 flat angles P-C4'-P energy: -31.352 tors. eta vs tors. theta energy: -49.879 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -1116.302285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.302285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.348838 (E_RNA) where: Base-Base interactions energy: -786.408 where: short stacking energy: -316.837 Base-Backbone interact. energy: -2.047 local terms energy: -328.893778 where: bonds (distance) C4'-P energy: -59.016 bonds (distance) P-C4' energy: -66.735 flat angles C4'-P-C4' energy: -72.880 flat angles P-C4'-P energy: -37.307 tors. eta vs tors. theta energy: -92.956 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -1082.015240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.015240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.549552 (E_RNA) where: Base-Base interactions energy: -738.246 where: short stacking energy: -306.489 Base-Backbone interact. energy: -2.915 local terms energy: -341.388918 where: bonds (distance) C4'-P energy: -59.379 bonds (distance) P-C4' energy: -59.681 flat angles C4'-P-C4' energy: -72.970 flat angles P-C4'-P energy: -58.701 tors. eta vs tors. theta energy: -90.659 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -1034.729335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.729335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.900082 (E_RNA) where: Base-Base interactions energy: -721.076 where: short stacking energy: -300.983 Base-Backbone interact. energy: 1.801 local terms energy: -316.625268 where: bonds (distance) C4'-P energy: -55.286 bonds (distance) P-C4' energy: -65.935 flat angles C4'-P-C4' energy: -65.379 flat angles P-C4'-P energy: -37.398 tors. eta vs tors. theta energy: -92.628 Dist. restrs. and SS energy: 1.171 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -1003.631924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.631924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.824715 (E_RNA) where: Base-Base interactions energy: -699.504 where: short stacking energy: -303.725 Base-Backbone interact. energy: 1.513 local terms energy: -306.833611 where: bonds (distance) C4'-P energy: -58.978 bonds (distance) P-C4' energy: -50.831 flat angles C4'-P-C4' energy: -61.014 flat angles P-C4'-P energy: -47.281 tors. eta vs tors. theta energy: -88.730 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -948.020516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.020516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.807404 (E_RNA) where: Base-Base interactions energy: -650.926 where: short stacking energy: -266.398 Base-Backbone interact. energy: 0.980 local terms energy: -300.861594 where: bonds (distance) C4'-P energy: -62.955 bonds (distance) P-C4' energy: -48.179 flat angles C4'-P-C4' energy: -67.072 flat angles P-C4'-P energy: -44.959 tors. eta vs tors. theta energy: -77.696 Dist. restrs. and SS energy: 2.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -865.666112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.666112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.235726 (E_RNA) where: Base-Base interactions energy: -582.226 where: short stacking energy: -249.733 Base-Backbone interact. energy: 0.132 local terms energy: -285.142267 where: bonds (distance) C4'-P energy: -57.896 bonds (distance) P-C4' energy: -44.232 flat angles C4'-P-C4' energy: -63.611 flat angles P-C4'-P energy: -36.368 tors. eta vs tors. theta energy: -83.035 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -889.156879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.156879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.689968 (E_RNA) where: Base-Base interactions energy: -620.807 where: short stacking energy: -251.491 Base-Backbone interact. energy: -0.589 local terms energy: -269.294290 where: bonds (distance) C4'-P energy: -55.071 bonds (distance) P-C4' energy: -53.494 flat angles C4'-P-C4' energy: -45.880 flat angles P-C4'-P energy: -40.902 tors. eta vs tors. theta energy: -73.947 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -866.051917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.051917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.014574 (E_RNA) where: Base-Base interactions energy: -578.398 where: short stacking energy: -240.139 Base-Backbone interact. energy: -0.952 local terms energy: -287.664886 where: bonds (distance) C4'-P energy: -51.126 bonds (distance) P-C4' energy: -58.014 flat angles C4'-P-C4' energy: -66.688 flat angles P-C4'-P energy: -36.934 tors. eta vs tors. theta energy: -74.903 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -743.223806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.223806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.062695 (E_RNA) where: Base-Base interactions energy: -496.884 where: short stacking energy: -194.617 Base-Backbone interact. energy: -0.989 local terms energy: -246.189340 where: bonds (distance) C4'-P energy: -65.595 bonds (distance) P-C4' energy: -47.631 flat angles C4'-P-C4' energy: -50.707 flat angles P-C4'-P energy: -37.505 tors. eta vs tors. theta energy: -44.751 Dist. restrs. and SS energy: 0.839 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -711.245489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.245489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.024335 (E_RNA) where: Base-Base interactions energy: -480.974 where: short stacking energy: -194.107 Base-Backbone interact. energy: -1.704 local terms energy: -229.346828 where: bonds (distance) C4'-P energy: -45.174 bonds (distance) P-C4' energy: -53.380 flat angles C4'-P-C4' energy: -56.575 flat angles P-C4'-P energy: -40.198 tors. eta vs tors. theta energy: -34.019 Dist. restrs. and SS energy: 0.779 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -1102.522251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.522251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.076629 (E_RNA) where: Base-Base interactions energy: -769.094 where: short stacking energy: -311.956 Base-Backbone interact. energy: 0.738 local terms energy: -335.720125 where: bonds (distance) C4'-P energy: -58.022 bonds (distance) P-C4' energy: -61.842 flat angles C4'-P-C4' energy: -68.523 flat angles P-C4'-P energy: -45.939 tors. eta vs tors. theta energy: -101.393 Dist. restrs. and SS energy: 1.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -1078.936997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.936997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1079.798487 (E_RNA) where: Base-Base interactions energy: -757.904 where: short stacking energy: -316.288 Base-Backbone interact. energy: -2.474 local terms energy: -319.420122 where: bonds (distance) C4'-P energy: -62.231 bonds (distance) P-C4' energy: -50.225 flat angles C4'-P-C4' energy: -75.430 flat angles P-C4'-P energy: -37.504 tors. eta vs tors. theta energy: -94.029 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -1047.403306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.403306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.894784 (E_RNA) where: Base-Base interactions energy: -720.315 where: short stacking energy: -304.572 Base-Backbone interact. energy: -0.184 local terms energy: -328.396454 where: bonds (distance) C4'-P energy: -66.991 bonds (distance) P-C4' energy: -64.977 flat angles C4'-P-C4' energy: -62.346 flat angles P-C4'-P energy: -51.796 tors. eta vs tors. theta energy: -82.287 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -1002.367146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.367146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.344477 (E_RNA) where: Base-Base interactions energy: -680.925 where: short stacking energy: -289.464 Base-Backbone interact. energy: -1.167 local terms energy: -321.252424 where: bonds (distance) C4'-P energy: -64.276 bonds (distance) P-C4' energy: -59.783 flat angles C4'-P-C4' energy: -62.924 flat angles P-C4'-P energy: -42.602 tors. eta vs tors. theta energy: -91.668 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -944.164991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.164991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.294816 (E_RNA) where: Base-Base interactions energy: -633.564 where: short stacking energy: -261.845 Base-Backbone interact. energy: -0.107 local terms energy: -311.623847 where: bonds (distance) C4'-P energy: -57.336 bonds (distance) P-C4' energy: -58.632 flat angles C4'-P-C4' energy: -67.289 flat angles P-C4'-P energy: -44.951 tors. eta vs tors. theta energy: -83.416 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -938.562788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.562788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.031601 (E_RNA) where: Base-Base interactions energy: -662.999 where: short stacking energy: -272.115 Base-Backbone interact. energy: 0.318 local terms energy: -277.350989 where: bonds (distance) C4'-P energy: -61.742 bonds (distance) P-C4' energy: -51.939 flat angles C4'-P-C4' energy: -56.505 flat angles P-C4'-P energy: -28.945 tors. eta vs tors. theta energy: -78.220 Dist. restrs. and SS energy: 1.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -877.557872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.557872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -878.269563 (E_RNA) where: Base-Base interactions energy: -581.171 where: short stacking energy: -240.693 Base-Backbone interact. energy: -0.520 local terms energy: -296.578863 where: bonds (distance) C4'-P energy: -60.523 bonds (distance) P-C4' energy: -48.917 flat angles C4'-P-C4' energy: -62.953 flat angles P-C4'-P energy: -53.350 tors. eta vs tors. theta energy: -70.836 Dist. restrs. and SS energy: 0.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -812.448566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.448566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.775565 (E_RNA) where: Base-Base interactions energy: -544.373 where: short stacking energy: -213.657 Base-Backbone interact. energy: -1.562 local terms energy: -267.840149 where: bonds (distance) C4'-P energy: -54.860 bonds (distance) P-C4' energy: -55.474 flat angles C4'-P-C4' energy: -63.649 flat angles P-C4'-P energy: -39.320 tors. eta vs tors. theta energy: -54.538 Dist. restrs. and SS energy: 1.327 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -779.606112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.606112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.991498 (E_RNA) where: Base-Base interactions energy: -544.645 where: short stacking energy: -225.665 Base-Backbone interact. energy: -1.272 local terms energy: -236.074526 where: bonds (distance) C4'-P energy: -42.172 bonds (distance) P-C4' energy: -52.770 flat angles C4'-P-C4' energy: -52.948 flat angles P-C4'-P energy: -28.878 tors. eta vs tors. theta energy: -59.307 Dist. restrs. and SS energy: 2.385 (S_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: 289 Temperature: 1.350000 Total energy: -712.436691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.436691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.963961 (E_RNA) where: Base-Base interactions energy: -485.526 where: short stacking energy: -203.349 Base-Backbone interact. energy: 1.522 local terms energy: -228.960620 where: bonds (distance) C4'-P energy: -43.175 bonds (distance) P-C4' energy: -56.692 flat angles C4'-P-C4' energy: -50.028 flat angles P-C4'-P energy: -30.963 tors. eta vs tors. theta energy: -48.102 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -1105.369929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.369929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.157130 (E_RNA) where: Base-Base interactions energy: -750.984 where: short stacking energy: -310.277 Base-Backbone interact. energy: -0.734 local terms energy: -354.439037 where: bonds (distance) C4'-P energy: -71.444 bonds (distance) P-C4' energy: -66.310 flat angles C4'-P-C4' energy: -65.015 flat angles P-C4'-P energy: -54.346 tors. eta vs tors. theta energy: -97.323 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -1068.686291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.686291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.404782 (E_RNA) where: Base-Base interactions energy: -738.137 where: short stacking energy: -305.598 Base-Backbone interact. energy: -1.832 local terms energy: -329.435752 where: bonds (distance) C4'-P energy: -66.480 bonds (distance) P-C4' energy: -58.672 flat angles C4'-P-C4' energy: -66.300 flat angles P-C4'-P energy: -47.666 tors. eta vs tors. theta energy: -90.318 Dist. restrs. and SS energy: 0.718 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -1028.358613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.358613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.859807 (E_RNA) where: Base-Base interactions energy: -714.575 where: short stacking energy: -286.059 Base-Backbone interact. energy: -1.783 local terms energy: -313.501172 where: bonds (distance) C4'-P energy: -62.227 bonds (distance) P-C4' energy: -64.773 flat angles C4'-P-C4' energy: -58.232 flat angles P-C4'-P energy: -47.637 tors. eta vs tors. theta energy: -80.632 Dist. restrs. and SS energy: 1.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -1009.989091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.989091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.941452 (E_RNA) where: Base-Base interactions energy: -692.033 where: short stacking energy: -281.654 Base-Backbone interact. energy: 0.227 local terms energy: -319.135570 where: bonds (distance) C4'-P energy: -55.160 bonds (distance) P-C4' energy: -62.012 flat angles C4'-P-C4' energy: -65.578 flat angles P-C4'-P energy: -52.461 tors. eta vs tors. theta energy: -83.924 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -964.122660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -964.122660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -965.459491 (E_RNA) where: Base-Base interactions energy: -679.606 where: short stacking energy: -266.435 Base-Backbone interact. energy: -0.924 local terms energy: -284.929129 where: bonds (distance) C4'-P energy: -52.235 bonds (distance) P-C4' energy: -58.776 flat angles C4'-P-C4' energy: -54.654 flat angles P-C4'-P energy: -41.050 tors. eta vs tors. theta energy: -78.214 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -871.719802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.719802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.535109 (E_RNA) where: Base-Base interactions energy: -593.908 where: short stacking energy: -257.192 Base-Backbone interact. energy: -0.637 local terms energy: -278.989885 where: bonds (distance) C4'-P energy: -46.990 bonds (distance) P-C4' energy: -62.588 flat angles C4'-P-C4' energy: -61.338 flat angles P-C4'-P energy: -42.001 tors. eta vs tors. theta energy: -66.073 Dist. restrs. and SS energy: 1.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -874.593144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.593144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.031744 (E_RNA) where: Base-Base interactions energy: -592.884 where: short stacking energy: -241.499 Base-Backbone interact. energy: -0.671 local terms energy: -281.477155 where: bonds (distance) C4'-P energy: -50.268 bonds (distance) P-C4' energy: -51.534 flat angles C4'-P-C4' energy: -62.196 flat angles P-C4'-P energy: -44.697 tors. eta vs tors. theta energy: -72.782 Dist. restrs. and SS energy: 0.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -831.829769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.829769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.502371 (E_RNA) where: Base-Base interactions energy: -583.506 where: short stacking energy: -224.312 Base-Backbone interact. energy: 1.803 local terms energy: -250.799328 where: bonds (distance) C4'-P energy: -51.575 bonds (distance) P-C4' energy: -49.306 flat angles C4'-P-C4' energy: -64.651 flat angles P-C4'-P energy: -32.956 tors. eta vs tors. theta energy: -52.311 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -779.836861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.836861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.870072 (E_RNA) where: Base-Base interactions energy: -547.298 where: short stacking energy: -229.175 Base-Backbone interact. energy: 1.617 local terms energy: -235.188627 where: bonds (distance) C4'-P energy: -37.882 bonds (distance) P-C4' energy: -45.242 flat angles C4'-P-C4' energy: -55.032 flat angles P-C4'-P energy: -34.352 tors. eta vs tors. theta energy: -62.682 Dist. restrs. and SS energy: 1.033 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -772.951143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.951143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.739332 (E_RNA) where: Base-Base interactions energy: -516.956 where: short stacking energy: -211.544 Base-Backbone interact. energy: -1.097 local terms energy: -256.685944 where: bonds (distance) C4'-P energy: -58.349 bonds (distance) P-C4' energy: -46.016 flat angles C4'-P-C4' energy: -57.980 flat angles P-C4'-P energy: -40.684 tors. eta vs tors. theta energy: -53.656 Dist. restrs. and SS energy: 1.788 (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: 9 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -1103.865064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.865064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.533398 (E_RNA) where: Base-Base interactions energy: -756.040 where: short stacking energy: -323.861 Base-Backbone interact. energy: -0.952 local terms energy: -348.540944 where: bonds (distance) C4'-P energy: -68.067 bonds (distance) P-C4' energy: -67.721 flat angles C4'-P-C4' energy: -71.258 flat angles P-C4'-P energy: -48.210 tors. eta vs tors. theta energy: -93.286 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -1067.796743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.796743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1069.081233 (E_RNA) where: Base-Base interactions energy: -743.624 where: short stacking energy: -292.908 Base-Backbone interact. energy: -0.315 local terms energy: -325.142002 where: bonds (distance) C4'-P energy: -57.767 bonds (distance) P-C4' energy: -63.815 flat angles C4'-P-C4' energy: -62.056 flat angles P-C4'-P energy: -48.510 tors. eta vs tors. theta energy: -92.993 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -1029.858605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.858605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.490337 (E_RNA) where: Base-Base interactions energy: -715.232 where: short stacking energy: -296.111 Base-Backbone interact. energy: -1.932 local terms energy: -314.326531 where: bonds (distance) C4'-P energy: -45.940 bonds (distance) P-C4' energy: -70.861 flat angles C4'-P-C4' energy: -65.097 flat angles P-C4'-P energy: -43.288 tors. eta vs tors. theta energy: -89.140 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -1016.173504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.173504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.354074 (E_RNA) where: Base-Base interactions energy: -687.304 where: short stacking energy: -295.457 Base-Backbone interact. energy: 0.665 local terms energy: -329.715439 where: bonds (distance) C4'-P energy: -60.800 bonds (distance) P-C4' energy: -64.143 flat angles C4'-P-C4' energy: -72.158 flat angles P-C4'-P energy: -47.192 tors. eta vs tors. theta energy: -85.423 Dist. restrs. and SS energy: 0.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -986.139888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.139888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.674642 (E_RNA) where: Base-Base interactions energy: -666.319 where: short stacking energy: -281.286 Base-Backbone interact. energy: 2.583 local terms energy: -322.938420 where: bonds (distance) C4'-P energy: -68.315 bonds (distance) P-C4' energy: -63.417 flat angles C4'-P-C4' energy: -70.565 flat angles P-C4'-P energy: -35.514 tors. eta vs tors. theta energy: -85.128 Dist. restrs. and SS energy: 0.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -877.668469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -877.668469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.079822 (E_RNA) where: Base-Base interactions energy: -594.803 where: short stacking energy: -249.029 Base-Backbone interact. energy: -0.812 local terms energy: -283.464856 where: bonds (distance) C4'-P energy: -49.834 bonds (distance) P-C4' energy: -58.159 flat angles C4'-P-C4' energy: -63.419 flat angles P-C4'-P energy: -41.624 tors. eta vs tors. theta energy: -70.428 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -831.139606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.139606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.925558 (E_RNA) where: Base-Base interactions energy: -566.360 where: short stacking energy: -234.988 Base-Backbone interact. energy: -1.141 local terms energy: -265.423924 where: bonds (distance) C4'-P energy: -54.776 bonds (distance) P-C4' energy: -50.699 flat angles C4'-P-C4' energy: -58.035 flat angles P-C4'-P energy: -33.771 tors. eta vs tors. theta energy: -68.143 Dist. restrs. and SS energy: 1.786 (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: 8 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -858.787187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.787187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.917209 (E_RNA) where: Base-Base interactions energy: -573.037 where: short stacking energy: -238.522 Base-Backbone interact. energy: 0.147 local terms energy: -287.027745 where: bonds (distance) C4'-P energy: -58.821 bonds (distance) P-C4' energy: -42.128 flat angles C4'-P-C4' energy: -66.403 flat angles P-C4'-P energy: -47.489 tors. eta vs tors. theta energy: -72.187 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -782.341999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.341999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.885648 (E_RNA) where: Base-Base interactions energy: -528.135 where: short stacking energy: -209.447 Base-Backbone interact. energy: -0.142 local terms energy: -254.607896 where: bonds (distance) C4'-P energy: -51.518 bonds (distance) P-C4' energy: -48.923 flat angles C4'-P-C4' energy: -54.783 flat angles P-C4'-P energy: -42.795 tors. eta vs tors. theta energy: -56.589 Dist. restrs. and SS energy: 0.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -748.433915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.433915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.175434 (E_RNA) where: Base-Base interactions energy: -512.273 where: short stacking energy: -209.939 Base-Backbone interact. energy: -2.234 local terms energy: -235.668159 where: bonds (distance) C4'-P energy: -34.450 bonds (distance) P-C4' energy: -43.340 flat angles C4'-P-C4' energy: -58.110 flat angles P-C4'-P energy: -42.871 tors. eta vs tors. theta energy: -56.897 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -1104.393638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.393638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.877732 (E_RNA) where: Base-Base interactions energy: -758.209 where: short stacking energy: -311.349 Base-Backbone interact. energy: -1.942 local terms energy: -345.726928 where: bonds (distance) C4'-P energy: -68.203 bonds (distance) P-C4' energy: -60.674 flat angles C4'-P-C4' energy: -67.427 flat angles P-C4'-P energy: -54.582 tors. eta vs tors. theta energy: -94.841 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -1075.416394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.416394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.426523 (E_RNA) where: Base-Base interactions energy: -737.418 where: short stacking energy: -301.132 Base-Backbone interact. energy: 0.936 local terms energy: -339.944388 where: bonds (distance) C4'-P energy: -53.007 bonds (distance) P-C4' energy: -61.472 flat angles C4'-P-C4' energy: -79.657 flat angles P-C4'-P energy: -53.119 tors. eta vs tors. theta energy: -92.689 Dist. restrs. and SS energy: 1.010 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -1032.151267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.151267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.750272 (E_RNA) where: Base-Base interactions energy: -704.758 where: short stacking energy: -291.893 Base-Backbone interact. energy: -0.931 local terms energy: -328.061881 where: bonds (distance) C4'-P energy: -58.560 bonds (distance) P-C4' energy: -59.718 flat angles C4'-P-C4' energy: -75.832 flat angles P-C4'-P energy: -38.740 tors. eta vs tors. theta energy: -95.212 Dist. restrs. and SS energy: 1.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -1005.600360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.600360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.591128 (E_RNA) where: Base-Base interactions energy: -681.960 where: short stacking energy: -274.739 Base-Backbone interact. energy: -0.722 local terms energy: -324.909734 where: bonds (distance) C4'-P energy: -54.997 bonds (distance) P-C4' energy: -59.851 flat angles C4'-P-C4' energy: -74.211 flat angles P-C4'-P energy: -42.877 tors. eta vs tors. theta energy: -92.974 Dist. restrs. and SS energy: 1.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -1007.064697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.064697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.154289 (E_RNA) where: Base-Base interactions energy: -666.767 where: short stacking energy: -277.567 Base-Backbone interact. energy: -0.103 local terms energy: -341.283972 where: bonds (distance) C4'-P energy: -60.509 bonds (distance) P-C4' energy: -69.743 flat angles C4'-P-C4' energy: -67.798 flat angles P-C4'-P energy: -46.928 tors. eta vs tors. theta energy: -96.307 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -916.018660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.018660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.709192 (E_RNA) where: Base-Base interactions energy: -637.326 where: short stacking energy: -267.931 Base-Backbone interact. energy: 2.768 local terms energy: -284.150776 where: bonds (distance) C4'-P energy: -67.514 bonds (distance) P-C4' energy: -44.605 flat angles C4'-P-C4' energy: -60.219 flat angles P-C4'-P energy: -34.405 tors. eta vs tors. theta energy: -77.408 Dist. restrs. and SS energy: 2.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -874.113009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.113009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.668843 (E_RNA) where: Base-Base interactions energy: -592.164 where: short stacking energy: -260.328 Base-Backbone interact. energy: -1.676 local terms energy: -280.828274 where: bonds (distance) C4'-P energy: -52.567 bonds (distance) P-C4' energy: -42.904 flat angles C4'-P-C4' energy: -68.712 flat angles P-C4'-P energy: -41.876 tors. eta vs tors. theta energy: -74.770 Dist. restrs. and SS energy: 0.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -832.437621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.437621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.820183 (E_RNA) where: Base-Base interactions energy: -562.652 where: short stacking energy: -224.408 Base-Backbone interact. energy: -0.717 local terms energy: -269.451652 where: bonds (distance) C4'-P energy: -51.031 bonds (distance) P-C4' energy: -58.842 flat angles C4'-P-C4' energy: -53.401 flat angles P-C4'-P energy: -37.170 tors. eta vs tors. theta energy: -69.008 Dist. restrs. and SS energy: 0.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -745.867532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.867532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.406478 (E_RNA) where: Base-Base interactions energy: -510.659 where: short stacking energy: -207.049 Base-Backbone interact. energy: 0.047 local terms energy: -235.794965 where: bonds (distance) C4'-P energy: -50.767 bonds (distance) P-C4' energy: -43.364 flat angles C4'-P-C4' energy: -58.292 flat angles P-C4'-P energy: -33.587 tors. eta vs tors. theta energy: -49.785 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -741.357243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.357243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.314817 (E_RNA) where: Base-Base interactions energy: -497.847 where: short stacking energy: -197.424 Base-Backbone interact. energy: -1.623 local terms energy: -242.845650 where: bonds (distance) C4'-P energy: -52.658 bonds (distance) P-C4' energy: -39.880 flat angles C4'-P-C4' energy: -58.773 flat angles P-C4'-P energy: -38.444 tors. eta vs tors. theta energy: -53.091 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -1121.772831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.772831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.502428 (E_RNA) where: Base-Base interactions energy: -778.269 where: short stacking energy: -324.605 Base-Backbone interact. energy: -3.568 local terms energy: -341.665195 where: bonds (distance) C4'-P energy: -52.362 bonds (distance) P-C4' energy: -63.329 flat angles C4'-P-C4' energy: -74.355 flat angles P-C4'-P energy: -50.606 tors. eta vs tors. theta energy: -101.013 Dist. restrs. and SS energy: 1.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -1058.917687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.917687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.720127 (E_RNA) where: Base-Base interactions energy: -726.175 where: short stacking energy: -301.205 Base-Backbone interact. energy: -2.023 local terms energy: -331.521483 where: bonds (distance) C4'-P energy: -64.917 bonds (distance) P-C4' energy: -63.807 flat angles C4'-P-C4' energy: -66.142 flat angles P-C4'-P energy: -47.009 tors. eta vs tors. theta energy: -89.647 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -1038.235356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.235356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.429016 (E_RNA) where: Base-Base interactions energy: -708.405 where: short stacking energy: -305.567 Base-Backbone interact. energy: -0.264 local terms energy: -330.760062 where: bonds (distance) C4'-P energy: -60.126 bonds (distance) P-C4' energy: -61.600 flat angles C4'-P-C4' energy: -73.867 flat angles P-C4'-P energy: -41.659 tors. eta vs tors. theta energy: -93.508 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -1020.003672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.003672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.211013 (E_RNA) where: Base-Base interactions energy: -704.177 where: short stacking energy: -307.424 Base-Backbone interact. energy: -0.282 local terms energy: -317.752088 where: bonds (distance) C4'-P energy: -53.478 bonds (distance) P-C4' energy: -61.405 flat angles C4'-P-C4' energy: -63.190 flat angles P-C4'-P energy: -47.455 tors. eta vs tors. theta energy: -92.224 Dist. restrs. and SS energy: 2.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -988.608402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.608402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.360107 (E_RNA) where: Base-Base interactions energy: -687.385 where: short stacking energy: -263.501 Base-Backbone interact. energy: 2.779 local terms energy: -304.753915 where: bonds (distance) C4'-P energy: -62.352 bonds (distance) P-C4' energy: -57.583 flat angles C4'-P-C4' energy: -64.493 flat angles P-C4'-P energy: -32.823 tors. eta vs tors. theta energy: -87.504 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -931.289515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.289515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.685539 (E_RNA) where: Base-Base interactions energy: -620.252 where: short stacking energy: -265.124 Base-Backbone interact. energy: -1.836 local terms energy: -310.597954 where: bonds (distance) C4'-P energy: -50.960 bonds (distance) P-C4' energy: -52.328 flat angles C4'-P-C4' energy: -71.690 flat angles P-C4'-P energy: -51.272 tors. eta vs tors. theta energy: -84.348 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -843.329946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.329946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.103229 (E_RNA) where: Base-Base interactions energy: -570.932 where: short stacking energy: -234.917 Base-Backbone interact. energy: 0.275 local terms energy: -275.446280 where: bonds (distance) C4'-P energy: -47.260 bonds (distance) P-C4' energy: -61.925 flat angles C4'-P-C4' energy: -64.081 flat angles P-C4'-P energy: -42.555 tors. eta vs tors. theta energy: -59.625 Dist. restrs. and SS energy: 2.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -832.027199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.027199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.560205 (E_RNA) where: Base-Base interactions energy: -571.200 where: short stacking energy: -225.549 Base-Backbone interact. energy: -1.539 local terms energy: -260.821715 where: bonds (distance) C4'-P energy: -55.290 bonds (distance) P-C4' energy: -48.519 flat angles C4'-P-C4' energy: -50.341 flat angles P-C4'-P energy: -37.199 tors. eta vs tors. theta energy: -69.474 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -745.414080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.414080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.048560 (E_RNA) where: Base-Base interactions energy: -506.592 where: short stacking energy: -201.236 Base-Backbone interact. energy: 0.751 local terms energy: -240.206962 where: bonds (distance) C4'-P energy: -50.294 bonds (distance) P-C4' energy: -57.157 flat angles C4'-P-C4' energy: -50.514 flat angles P-C4'-P energy: -34.887 tors. eta vs tors. theta energy: -47.354 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -768.302381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.302381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.529636 (E_RNA) where: Base-Base interactions energy: -522.703 where: short stacking energy: -204.708 Base-Backbone interact. energy: 0.073 local terms energy: -246.899501 where: bonds (distance) C4'-P energy: -47.039 bonds (distance) P-C4' energy: -60.340 flat angles C4'-P-C4' energy: -40.454 flat angles P-C4'-P energy: -43.198 tors. eta vs tors. theta energy: -55.868 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -1114.034080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.034080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.305366 (E_RNA) where: Base-Base interactions energy: -770.873 where: short stacking energy: -324.208 Base-Backbone interact. energy: -2.267 local terms energy: -341.165643 where: bonds (distance) C4'-P energy: -67.612 bonds (distance) P-C4' energy: -55.971 flat angles C4'-P-C4' energy: -72.380 flat angles P-C4'-P energy: -46.934 tors. eta vs tors. theta energy: -98.268 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -1065.438084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.438084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.055435 (E_RNA) where: Base-Base interactions energy: -716.471 where: short stacking energy: -299.481 Base-Backbone interact. energy: -1.286 local terms energy: -348.298509 where: bonds (distance) C4'-P energy: -66.733 bonds (distance) P-C4' energy: -63.384 flat angles C4'-P-C4' energy: -74.746 flat angles P-C4'-P energy: -54.084 tors. eta vs tors. theta energy: -89.351 Dist. restrs. and SS energy: 0.617 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -1046.626845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.626845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.776836 (E_RNA) where: Base-Base interactions energy: -719.462 where: short stacking energy: -310.558 Base-Backbone interact. energy: -0.971 local terms energy: -327.343096 where: bonds (distance) C4'-P energy: -54.434 bonds (distance) P-C4' energy: -64.225 flat angles C4'-P-C4' energy: -71.361 flat angles P-C4'-P energy: -41.792 tors. eta vs tors. theta energy: -95.531 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -1013.372155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.372155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.976945 (E_RNA) where: Base-Base interactions energy: -701.336 where: short stacking energy: -292.842 Base-Backbone interact. energy: 0.331 local terms energy: -312.971703 where: bonds (distance) C4'-P energy: -61.075 bonds (distance) P-C4' energy: -52.750 flat angles C4'-P-C4' energy: -62.125 flat angles P-C4'-P energy: -52.980 tors. eta vs tors. theta energy: -84.041 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -959.690524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.690524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.669744 (E_RNA) where: Base-Base interactions energy: -662.760 where: short stacking energy: -256.880 Base-Backbone interact. energy: -2.134 local terms energy: -295.775652 where: bonds (distance) C4'-P energy: -51.806 bonds (distance) P-C4' energy: -55.407 flat angles C4'-P-C4' energy: -68.668 flat angles P-C4'-P energy: -40.859 tors. eta vs tors. theta energy: -79.036 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -917.641960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.641960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.417583 (E_RNA) where: Base-Base interactions energy: -617.075 where: short stacking energy: -257.668 Base-Backbone interact. energy: -1.022 local terms energy: -300.320344 where: bonds (distance) C4'-P energy: -55.741 bonds (distance) P-C4' energy: -47.128 flat angles C4'-P-C4' energy: -68.490 flat angles P-C4'-P energy: -49.378 tors. eta vs tors. theta energy: -79.583 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -858.811980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.811980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.339275 (E_RNA) where: Base-Base interactions energy: -597.800 where: short stacking energy: -234.316 Base-Backbone interact. energy: -0.488 local terms energy: -261.051721 where: bonds (distance) C4'-P energy: -47.758 bonds (distance) P-C4' energy: -50.214 flat angles C4'-P-C4' energy: -49.997 flat angles P-C4'-P energy: -38.131 tors. eta vs tors. theta energy: -74.952 Dist. restrs. and SS energy: 0.527 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -826.717797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.717797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.742375 (E_RNA) where: Base-Base interactions energy: -561.495 where: short stacking energy: -242.719 Base-Backbone interact. energy: -0.682 local terms energy: -265.565270 where: bonds (distance) C4'-P energy: -38.180 bonds (distance) P-C4' energy: -52.592 flat angles C4'-P-C4' energy: -63.352 flat angles P-C4'-P energy: -48.207 tors. eta vs tors. theta energy: -63.236 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -767.603363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.603363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.852091 (E_RNA) where: Base-Base interactions energy: -505.362 where: short stacking energy: -192.128 Base-Backbone interact. energy: 1.766 local terms energy: -266.255937 where: bonds (distance) C4'-P energy: -54.038 bonds (distance) P-C4' energy: -60.158 flat angles C4'-P-C4' energy: -61.085 flat angles P-C4'-P energy: -39.918 tors. eta vs tors. theta energy: -51.057 Dist. restrs. and SS energy: 2.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -721.712383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.712383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.127645 (E_RNA) where: Base-Base interactions energy: -488.727 where: short stacking energy: -180.470 Base-Backbone interact. energy: -0.731 local terms energy: -232.669158 where: bonds (distance) C4'-P energy: -53.339 bonds (distance) P-C4' energy: -56.337 flat angles C4'-P-C4' energy: -54.175 flat angles P-C4'-P energy: -28.234 tors. eta vs tors. theta energy: -40.585 Dist. restrs. and SS energy: 0.415 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -1109.180282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.180282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.511237 (E_RNA) where: Base-Base interactions energy: -756.451 where: short stacking energy: -318.018 Base-Backbone interact. energy: -0.245 local terms energy: -353.815077 where: bonds (distance) C4'-P energy: -62.267 bonds (distance) P-C4' energy: -72.417 flat angles C4'-P-C4' energy: -73.306 flat angles P-C4'-P energy: -46.493 tors. eta vs tors. theta energy: -99.334 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -1065.961682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.961682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.072104 (E_RNA) where: Base-Base interactions energy: -742.912 where: short stacking energy: -309.134 Base-Backbone interact. energy: -1.728 local terms energy: -322.431988 where: bonds (distance) C4'-P energy: -61.179 bonds (distance) P-C4' energy: -52.115 flat angles C4'-P-C4' energy: -70.678 flat angles P-C4'-P energy: -49.887 tors. eta vs tors. theta energy: -88.573 Dist. restrs. and SS energy: 1.110 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -1029.066061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.066061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.313719 (E_RNA) where: Base-Base interactions energy: -714.787 where: short stacking energy: -319.021 Base-Backbone interact. energy: -1.355 local terms energy: -313.171755 where: bonds (distance) C4'-P energy: -54.712 bonds (distance) P-C4' energy: -55.273 flat angles C4'-P-C4' energy: -69.716 flat angles P-C4'-P energy: -41.150 tors. eta vs tors. theta energy: -92.321 Dist. restrs. and SS energy: 0.248 (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: 3 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -1029.169524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.169524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.666162 (E_RNA) where: Base-Base interactions energy: -715.964 where: short stacking energy: -300.257 Base-Backbone interact. energy: 0.063 local terms energy: -314.765113 where: bonds (distance) C4'-P energy: -54.217 bonds (distance) P-C4' energy: -58.685 flat angles C4'-P-C4' energy: -71.104 flat angles P-C4'-P energy: -47.315 tors. eta vs tors. theta energy: -83.446 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -973.001284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.001284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.815120 (E_RNA) where: Base-Base interactions energy: -672.835 where: short stacking energy: -247.172 Base-Backbone interact. energy: -2.253 local terms energy: -298.727464 where: bonds (distance) C4'-P energy: -52.244 bonds (distance) P-C4' energy: -55.645 flat angles C4'-P-C4' energy: -70.972 flat angles P-C4'-P energy: -44.222 tors. eta vs tors. theta energy: -75.644 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -936.613431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.613431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.436628 (E_RNA) where: Base-Base interactions energy: -648.175 where: short stacking energy: -273.599 Base-Backbone interact. energy: 1.264 local terms energy: -290.525217 where: bonds (distance) C4'-P energy: -50.126 bonds (distance) P-C4' energy: -57.779 flat angles C4'-P-C4' energy: -54.233 flat angles P-C4'-P energy: -46.810 tors. eta vs tors. theta energy: -81.577 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -844.254615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.254615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.312114 (E_RNA) where: Base-Base interactions energy: -595.099 where: short stacking energy: -240.021 Base-Backbone interact. energy: -1.082 local terms energy: -249.130689 where: bonds (distance) C4'-P energy: -53.700 bonds (distance) P-C4' energy: -47.469 flat angles C4'-P-C4' energy: -58.489 flat angles P-C4'-P energy: -28.602 tors. eta vs tors. theta energy: -60.871 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -771.283070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.283070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.012565 (E_RNA) where: Base-Base interactions energy: -513.063 where: short stacking energy: -222.230 Base-Backbone interact. energy: -0.642 local terms energy: -259.307692 where: bonds (distance) C4'-P energy: -47.416 bonds (distance) P-C4' energy: -62.646 flat angles C4'-P-C4' energy: -60.063 flat angles P-C4'-P energy: -32.340 tors. eta vs tors. theta energy: -56.844 Dist. restrs. and SS energy: 1.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -758.820974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.820974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.595699 (E_RNA) where: Base-Base interactions energy: -492.487 where: short stacking energy: -195.239 Base-Backbone interact. energy: -0.873 local terms energy: -267.235788 where: bonds (distance) C4'-P energy: -45.352 bonds (distance) P-C4' energy: -67.507 flat angles C4'-P-C4' energy: -61.091 flat angles P-C4'-P energy: -46.361 tors. eta vs tors. theta energy: -46.925 Dist. restrs. and SS energy: 1.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -697.095704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.095704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.178490 (E_RNA) where: Base-Base interactions energy: -475.404 where: short stacking energy: -184.699 Base-Backbone interact. energy: -1.756 local terms energy: -221.018598 where: bonds (distance) C4'-P energy: -43.676 bonds (distance) P-C4' energy: -55.156 flat angles C4'-P-C4' energy: -60.355 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -37.009 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -1097.226765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.226765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.074551 (E_RNA) where: Base-Base interactions energy: -756.354 where: short stacking energy: -334.940 Base-Backbone interact. energy: -0.991 local terms energy: -341.730146 where: bonds (distance) C4'-P energy: -56.683 bonds (distance) P-C4' energy: -68.133 flat angles C4'-P-C4' energy: -69.625 flat angles P-C4'-P energy: -48.894 tors. eta vs tors. theta energy: -98.395 Dist. restrs. and SS energy: 1.848 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -1101.145381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.145381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.573223 (E_RNA) where: Base-Base interactions energy: -759.197 where: short stacking energy: -312.240 Base-Backbone interact. energy: -1.670 local terms energy: -341.706538 where: bonds (distance) C4'-P energy: -63.968 bonds (distance) P-C4' energy: -67.993 flat angles C4'-P-C4' energy: -69.204 flat angles P-C4'-P energy: -43.934 tors. eta vs tors. theta energy: -96.607 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -1033.850154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.850154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.460646 (E_RNA) where: Base-Base interactions energy: -712.300 where: short stacking energy: -294.542 Base-Backbone interact. energy: -1.598 local terms energy: -320.562237 where: bonds (distance) C4'-P energy: -60.371 bonds (distance) P-C4' energy: -61.436 flat angles C4'-P-C4' energy: -66.084 flat angles P-C4'-P energy: -42.142 tors. eta vs tors. theta energy: -90.530 Dist. restrs. and SS energy: 0.610 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -1011.488644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.488644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.480990 (E_RNA) where: Base-Base interactions energy: -701.631 where: short stacking energy: -285.374 Base-Backbone interact. energy: 2.349 local terms energy: -313.199159 where: bonds (distance) C4'-P energy: -59.267 bonds (distance) P-C4' energy: -60.241 flat angles C4'-P-C4' energy: -69.488 flat angles P-C4'-P energy: -39.816 tors. eta vs tors. theta energy: -84.387 Dist. restrs. and SS energy: 0.992 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -965.467393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.467393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.194270 (E_RNA) where: Base-Base interactions energy: -647.850 where: short stacking energy: -265.272 Base-Backbone interact. energy: -2.111 local terms energy: -316.233015 where: bonds (distance) C4'-P energy: -54.961 bonds (distance) P-C4' energy: -66.840 flat angles C4'-P-C4' energy: -71.528 flat angles P-C4'-P energy: -48.426 tors. eta vs tors. theta energy: -74.477 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -925.733966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.733966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.228555 (E_RNA) where: Base-Base interactions energy: -635.451 where: short stacking energy: -248.329 Base-Backbone interact. energy: -0.314 local terms energy: -290.463747 where: bonds (distance) C4'-P energy: -53.199 bonds (distance) P-C4' energy: -47.108 flat angles C4'-P-C4' energy: -70.298 flat angles P-C4'-P energy: -46.344 tors. eta vs tors. theta energy: -73.516 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -850.770230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.770230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.453440 (E_RNA) where: Base-Base interactions energy: -568.987 where: short stacking energy: -230.034 Base-Backbone interact. energy: -2.373 local terms energy: -280.093380 where: bonds (distance) C4'-P energy: -51.045 bonds (distance) P-C4' energy: -55.491 flat angles C4'-P-C4' energy: -60.722 flat angles P-C4'-P energy: -42.849 tors. eta vs tors. theta energy: -69.986 Dist. restrs. and SS energy: 0.683 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -803.354970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.354970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.974004 (E_RNA) where: Base-Base interactions energy: -562.624 where: short stacking energy: -233.339 Base-Backbone interact. energy: 0.002 local terms energy: -242.351709 where: bonds (distance) C4'-P energy: -46.319 bonds (distance) P-C4' energy: -43.916 flat angles C4'-P-C4' energy: -55.836 flat angles P-C4'-P energy: -35.397 tors. eta vs tors. theta energy: -60.884 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -766.118147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.118147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.641540 (E_RNA) where: Base-Base interactions energy: -518.913 where: short stacking energy: -212.775 Base-Backbone interact. energy: -0.642 local terms energy: -248.086780 where: bonds (distance) C4'-P energy: -59.534 bonds (distance) P-C4' energy: -49.932 flat angles C4'-P-C4' energy: -48.950 flat angles P-C4'-P energy: -29.914 tors. eta vs tors. theta energy: -59.756 Dist. restrs. and SS energy: 1.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -709.055857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.055857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.831763 (E_RNA) where: Base-Base interactions energy: -468.976 where: short stacking energy: -186.969 Base-Backbone interact. energy: 0.276 local terms energy: -242.132625 where: bonds (distance) C4'-P energy: -47.660 bonds (distance) P-C4' energy: -51.082 flat angles C4'-P-C4' energy: -58.841 flat angles P-C4'-P energy: -38.184 tors. eta vs tors. theta energy: -46.366 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 1 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -1101.504021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.504021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.932932 (E_RNA) where: Base-Base interactions energy: -756.484 where: short stacking energy: -311.522 Base-Backbone interact. energy: -0.791 local terms energy: -344.657300 where: bonds (distance) C4'-P energy: -63.585 bonds (distance) P-C4' energy: -66.258 flat angles C4'-P-C4' energy: -64.956 flat angles P-C4'-P energy: -53.432 tors. eta vs tors. theta energy: -96.426 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -1090.892813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.892813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.055767 (E_RNA) where: Base-Base interactions energy: -751.577 where: short stacking energy: -319.575 Base-Backbone interact. energy: -0.567 local terms energy: -340.912117 where: bonds (distance) C4'-P energy: -64.943 bonds (distance) P-C4' energy: -61.858 flat angles C4'-P-C4' energy: -62.253 flat angles P-C4'-P energy: -47.995 tors. eta vs tors. theta energy: -103.863 Dist. restrs. and SS energy: 2.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -1041.715007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.715007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.504856 (E_RNA) where: Base-Base interactions energy: -697.287 where: short stacking energy: -305.469 Base-Backbone interact. energy: -0.135 local terms energy: -345.082923 where: bonds (distance) C4'-P energy: -62.820 bonds (distance) P-C4' energy: -67.786 flat angles C4'-P-C4' energy: -76.434 flat angles P-C4'-P energy: -47.379 tors. eta vs tors. theta energy: -90.664 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -1000.945226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.945226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.798891 (E_RNA) where: Base-Base interactions energy: -687.777 where: short stacking energy: -296.925 Base-Backbone interact. energy: 0.284 local terms energy: -314.305885 where: bonds (distance) C4'-P energy: -59.744 bonds (distance) P-C4' energy: -56.875 flat angles C4'-P-C4' energy: -68.942 flat angles P-C4'-P energy: -39.713 tors. eta vs tors. theta energy: -89.032 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -968.230947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.230947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.550836 (E_RNA) where: Base-Base interactions energy: -653.643 where: short stacking energy: -271.242 Base-Backbone interact. energy: 0.832 local terms energy: -315.739856 where: bonds (distance) C4'-P energy: -56.052 bonds (distance) P-C4' energy: -65.140 flat angles C4'-P-C4' energy: -61.016 flat angles P-C4'-P energy: -49.768 tors. eta vs tors. theta energy: -83.764 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -920.094532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.094532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.926875 (E_RNA) where: Base-Base interactions energy: -641.197 where: short stacking energy: -248.308 Base-Backbone interact. energy: 3.081 local terms energy: -282.811178 where: bonds (distance) C4'-P energy: -54.417 bonds (distance) P-C4' energy: -62.397 flat angles C4'-P-C4' energy: -58.422 flat angles P-C4'-P energy: -35.710 tors. eta vs tors. theta energy: -71.864 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -848.950419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.950419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.562117 (E_RNA) where: Base-Base interactions energy: -575.297 where: short stacking energy: -218.949 Base-Backbone interact. energy: -0.748 local terms energy: -273.517103 where: bonds (distance) C4'-P energy: -54.368 bonds (distance) P-C4' energy: -56.058 flat angles C4'-P-C4' energy: -63.637 flat angles P-C4'-P energy: -35.154 tors. eta vs tors. theta energy: -64.300 Dist. restrs. and SS energy: 0.612 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -822.265977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.265977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.909408 (E_RNA) where: Base-Base interactions energy: -552.831 where: short stacking energy: -227.711 Base-Backbone interact. energy: -0.093 local terms energy: -270.985383 where: bonds (distance) C4'-P energy: -53.682 bonds (distance) P-C4' energy: -60.611 flat angles C4'-P-C4' energy: -56.659 flat angles P-C4'-P energy: -39.435 tors. eta vs tors. theta energy: -60.599 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -749.301354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.301354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.740523 (E_RNA) where: Base-Base interactions energy: -501.632 where: short stacking energy: -195.205 Base-Backbone interact. energy: -1.140 local terms energy: -247.968604 where: bonds (distance) C4'-P energy: -51.236 bonds (distance) P-C4' energy: -49.974 flat angles C4'-P-C4' energy: -58.301 flat angles P-C4'-P energy: -40.276 tors. eta vs tors. theta energy: -48.181 Dist. restrs. and SS energy: 1.439 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -704.453793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.453793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.264199 (E_RNA) where: Base-Base interactions energy: -492.308 where: short stacking energy: -198.793 Base-Backbone interact. energy: 1.264 local terms energy: -214.219891 where: bonds (distance) C4'-P energy: -35.601 bonds (distance) P-C4' energy: -55.676 flat angles C4'-P-C4' energy: -42.891 flat angles P-C4'-P energy: -35.300 tors. eta vs tors. theta energy: -44.752 Dist. restrs. and SS energy: 0.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -1093.597050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.597050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.124654 (E_RNA) where: Base-Base interactions energy: -754.289 where: short stacking energy: -313.059 Base-Backbone interact. energy: -0.861 local terms energy: -338.974759 where: bonds (distance) C4'-P energy: -52.462 bonds (distance) P-C4' energy: -69.106 flat angles C4'-P-C4' energy: -70.206 flat angles P-C4'-P energy: -52.701 tors. eta vs tors. theta energy: -94.500 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -1084.993701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.993701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.668021 (E_RNA) where: Base-Base interactions energy: -747.621 where: short stacking energy: -312.953 Base-Backbone interact. energy: -2.083 local terms energy: -336.964598 where: bonds (distance) C4'-P energy: -60.934 bonds (distance) P-C4' energy: -65.879 flat angles C4'-P-C4' energy: -69.934 flat angles P-C4'-P energy: -45.417 tors. eta vs tors. theta energy: -94.800 Dist. restrs. and SS energy: 1.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -1004.234368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.234368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.473080 (E_RNA) where: Base-Base interactions energy: -699.070 where: short stacking energy: -289.029 Base-Backbone interact. energy: 1.698 local terms energy: -307.100968 where: bonds (distance) C4'-P energy: -50.286 bonds (distance) P-C4' energy: -57.655 flat angles C4'-P-C4' energy: -65.724 flat angles P-C4'-P energy: -44.775 tors. eta vs tors. theta energy: -88.661 Dist. restrs. and SS energy: 0.239 (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: 3 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -1030.342612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.342612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.803659 (E_RNA) where: Base-Base interactions energy: -709.598 where: short stacking energy: -301.000 Base-Backbone interact. energy: -1.616 local terms energy: -320.588966 where: bonds (distance) C4'-P energy: -60.029 bonds (distance) P-C4' energy: -45.697 flat angles C4'-P-C4' energy: -73.946 flat angles P-C4'-P energy: -47.348 tors. eta vs tors. theta energy: -93.569 Dist. restrs. and SS energy: 1.461 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -976.661335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.661335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.532203 (E_RNA) where: Base-Base interactions energy: -675.427 where: short stacking energy: -284.564 Base-Backbone interact. energy: -0.474 local terms energy: -301.630812 where: bonds (distance) C4'-P energy: -41.757 bonds (distance) P-C4' energy: -60.028 flat angles C4'-P-C4' energy: -69.673 flat angles P-C4'-P energy: -45.443 tors. eta vs tors. theta energy: -84.730 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -855.329469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.329469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.126420 (E_RNA) where: Base-Base interactions energy: -580.440 where: short stacking energy: -246.234 Base-Backbone interact. energy: -0.706 local terms energy: -274.980581 where: bonds (distance) C4'-P energy: -51.761 bonds (distance) P-C4' energy: -60.318 flat angles C4'-P-C4' energy: -59.772 flat angles P-C4'-P energy: -33.450 tors. eta vs tors. theta energy: -69.679 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -855.697792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.697792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.062432 (E_RNA) where: Base-Base interactions energy: -569.778 where: short stacking energy: -235.044 Base-Backbone interact. energy: -1.901 local terms energy: -285.383697 where: bonds (distance) C4'-P energy: -46.543 bonds (distance) P-C4' energy: -62.268 flat angles C4'-P-C4' energy: -57.912 flat angles P-C4'-P energy: -44.594 tors. eta vs tors. theta energy: -74.066 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -835.801599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.801599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.914900 (E_RNA) where: Base-Base interactions energy: -562.731 where: short stacking energy: -223.360 Base-Backbone interact. energy: -2.449 local terms energy: -271.734774 where: bonds (distance) C4'-P energy: -46.128 bonds (distance) P-C4' energy: -53.992 flat angles C4'-P-C4' energy: -68.500 flat angles P-C4'-P energy: -45.300 tors. eta vs tors. theta energy: -57.815 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -762.346918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.346918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.520147 (E_RNA) where: Base-Base interactions energy: -527.237 where: short stacking energy: -203.460 Base-Backbone interact. energy: -2.080 local terms energy: -234.203213 where: bonds (distance) C4'-P energy: -46.228 bonds (distance) P-C4' energy: -51.121 flat angles C4'-P-C4' energy: -56.241 flat angles P-C4'-P energy: -34.345 tors. eta vs tors. theta energy: -46.269 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -703.545352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.545352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.617270 (E_RNA) where: Base-Base interactions energy: -475.731 where: short stacking energy: -181.376 Base-Backbone interact. energy: -1.658 local terms energy: -229.228671 where: bonds (distance) C4'-P energy: -44.838 bonds (distance) P-C4' energy: -52.294 flat angles C4'-P-C4' energy: -47.834 flat angles P-C4'-P energy: -31.732 tors. eta vs tors. theta energy: -52.530 Dist. restrs. and SS energy: 3.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -1098.141098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.141098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.261207 (E_RNA) where: Base-Base interactions energy: -754.379 where: short stacking energy: -327.499 Base-Backbone interact. energy: -1.204 local terms energy: -343.678754 where: bonds (distance) C4'-P energy: -74.171 bonds (distance) P-C4' energy: -68.124 flat angles C4'-P-C4' energy: -71.949 flat angles P-C4'-P energy: -40.098 tors. eta vs tors. theta energy: -89.335 Dist. restrs. and SS energy: 1.120 (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: 1 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -1085.042842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.042842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.910147 (E_RNA) where: Base-Base interactions energy: -722.109 where: short stacking energy: -313.667 Base-Backbone interact. energy: -1.979 local terms energy: -361.821591 where: bonds (distance) C4'-P energy: -71.322 bonds (distance) P-C4' energy: -70.464 flat angles C4'-P-C4' energy: -67.937 flat angles P-C4'-P energy: -54.937 tors. eta vs tors. theta energy: -97.162 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -1028.122037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.122037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.966688 (E_RNA) where: Base-Base interactions energy: -682.124 where: short stacking energy: -292.238 Base-Backbone interact. energy: -1.938 local terms energy: -345.904561 where: bonds (distance) C4'-P energy: -69.090 bonds (distance) P-C4' energy: -66.681 flat angles C4'-P-C4' energy: -73.865 flat angles P-C4'-P energy: -46.912 tors. eta vs tors. theta energy: -89.358 Dist. restrs. and SS energy: 1.845 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -1014.809278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.809278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.990581 (E_RNA) where: Base-Base interactions energy: -701.040 where: short stacking energy: -300.089 Base-Backbone interact. energy: -0.736 local terms energy: -314.213936 where: bonds (distance) C4'-P energy: -53.741 bonds (distance) P-C4' energy: -61.100 flat angles C4'-P-C4' energy: -64.277 flat angles P-C4'-P energy: -42.323 tors. eta vs tors. theta energy: -92.773 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -949.447072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.447072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.451572 (E_RNA) where: Base-Base interactions energy: -637.165 where: short stacking energy: -254.174 Base-Backbone interact. energy: 0.102 local terms energy: -313.389085 where: bonds (distance) C4'-P energy: -57.868 bonds (distance) P-C4' energy: -59.796 flat angles C4'-P-C4' energy: -64.313 flat angles P-C4'-P energy: -49.920 tors. eta vs tors. theta energy: -81.493 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -882.506982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.506982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.866951 (E_RNA) where: Base-Base interactions energy: -585.128 where: short stacking energy: -230.608 Base-Backbone interact. energy: -0.830 local terms energy: -297.909073 where: bonds (distance) C4'-P energy: -72.605 bonds (distance) P-C4' energy: -58.592 flat angles C4'-P-C4' energy: -60.606 flat angles P-C4'-P energy: -47.650 tors. eta vs tors. theta energy: -58.457 Dist. restrs. and SS energy: 1.360 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -860.382582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.382582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.120661 (E_RNA) where: Base-Base interactions energy: -589.415 where: short stacking energy: -245.324 Base-Backbone interact. energy: -1.016 local terms energy: -270.689179 where: bonds (distance) C4'-P energy: -56.190 bonds (distance) P-C4' energy: -55.254 flat angles C4'-P-C4' energy: -54.551 flat angles P-C4'-P energy: -31.677 tors. eta vs tors. theta energy: -73.016 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -771.690927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.690927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.356119 (E_RNA) where: Base-Base interactions energy: -507.390 where: short stacking energy: -199.504 Base-Backbone interact. energy: -1.373 local terms energy: -263.592826 where: bonds (distance) C4'-P energy: -53.206 bonds (distance) P-C4' energy: -58.920 flat angles C4'-P-C4' energy: -63.931 flat angles P-C4'-P energy: -41.090 tors. eta vs tors. theta energy: -46.445 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -787.413187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.413187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.586993 (E_RNA) where: Base-Base interactions energy: -555.512 where: short stacking energy: -224.401 Base-Backbone interact. energy: 0.179 local terms energy: -233.254607 where: bonds (distance) C4'-P energy: -35.803 bonds (distance) P-C4' energy: -66.102 flat angles C4'-P-C4' energy: -42.297 flat angles P-C4'-P energy: -28.732 tors. eta vs tors. theta energy: -60.321 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -721.467000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.467000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.196406 (E_RNA) where: Base-Base interactions energy: -476.872 where: short stacking energy: -190.278 Base-Backbone interact. energy: -0.215 local terms energy: -248.109220 where: bonds (distance) C4'-P energy: -63.388 bonds (distance) P-C4' energy: -57.213 flat angles C4'-P-C4' energy: -52.774 flat angles P-C4'-P energy: -32.914 tors. eta vs tors. theta energy: -41.820 Dist. restrs. and SS energy: 3.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -1127.881507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.881507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.647001 (E_RNA) where: Base-Base interactions energy: -773.639 where: short stacking energy: -315.586 Base-Backbone interact. energy: -0.386 local terms energy: -354.622262 where: bonds (distance) C4'-P energy: -63.399 bonds (distance) P-C4' energy: -65.242 flat angles C4'-P-C4' energy: -75.107 flat angles P-C4'-P energy: -47.608 tors. eta vs tors. theta energy: -103.266 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -1077.538730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.538730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.479513 (E_RNA) where: Base-Base interactions energy: -728.342 where: short stacking energy: -301.179 Base-Backbone interact. energy: 0.522 local terms energy: -350.659436 where: bonds (distance) C4'-P energy: -63.619 bonds (distance) P-C4' energy: -69.249 flat angles C4'-P-C4' energy: -74.524 flat angles P-C4'-P energy: -48.107 tors. eta vs tors. theta energy: -95.161 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -1051.766509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.766509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.173133 (E_RNA) where: Base-Base interactions energy: -720.723 where: short stacking energy: -291.219 Base-Backbone interact. energy: -1.812 local terms energy: -330.638827 where: bonds (distance) C4'-P energy: -66.062 bonds (distance) P-C4' energy: -61.570 flat angles C4'-P-C4' energy: -63.741 flat angles P-C4'-P energy: -44.252 tors. eta vs tors. theta energy: -95.014 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -1005.050233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.050233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.869459 (E_RNA) where: Base-Base interactions energy: -699.774 where: short stacking energy: -295.036 Base-Backbone interact. energy: 3.828 local terms energy: -309.923027 where: bonds (distance) C4'-P energy: -56.721 bonds (distance) P-C4' energy: -60.374 flat angles C4'-P-C4' energy: -71.148 flat angles P-C4'-P energy: -42.413 tors. eta vs tors. theta energy: -79.266 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -966.760548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.760548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.446877 (E_RNA) where: Base-Base interactions energy: -662.045 where: short stacking energy: -272.371 Base-Backbone interact. energy: 3.058 local terms energy: -309.460084 where: bonds (distance) C4'-P energy: -49.986 bonds (distance) P-C4' energy: -55.757 flat angles C4'-P-C4' energy: -78.598 flat angles P-C4'-P energy: -36.350 tors. eta vs tors. theta energy: -88.769 Dist. restrs. and SS energy: 1.686 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -875.110632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.110632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.491790 (E_RNA) where: Base-Base interactions energy: -593.056 where: short stacking energy: -244.238 Base-Backbone interact. energy: -1.831 local terms energy: -281.604631 where: bonds (distance) C4'-P energy: -57.524 bonds (distance) P-C4' energy: -51.187 flat angles C4'-P-C4' energy: -60.559 flat angles P-C4'-P energy: -51.258 tors. eta vs tors. theta energy: -61.077 Dist. restrs. and SS energy: 1.381 (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: 4 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -844.964076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.964076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.137615 (E_RNA) where: Base-Base interactions energy: -556.543 where: short stacking energy: -245.728 Base-Backbone interact. energy: -0.562 local terms energy: -289.032443 where: bonds (distance) C4'-P energy: -60.490 bonds (distance) P-C4' energy: -47.921 flat angles C4'-P-C4' energy: -60.190 flat angles P-C4'-P energy: -49.255 tors. eta vs tors. theta energy: -71.176 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -856.241564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.241564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.978519 (E_RNA) where: Base-Base interactions energy: -580.373 where: short stacking energy: -213.878 Base-Backbone interact. energy: 0.261 local terms energy: -276.866706 where: bonds (distance) C4'-P energy: -52.629 bonds (distance) P-C4' energy: -57.420 flat angles C4'-P-C4' energy: -64.022 flat angles P-C4'-P energy: -44.136 tors. eta vs tors. theta energy: -58.660 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -798.283099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.283099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.690980 (E_RNA) where: Base-Base interactions energy: -532.911 where: short stacking energy: -213.441 Base-Backbone interact. energy: -0.783 local terms energy: -265.997494 where: bonds (distance) C4'-P energy: -51.506 bonds (distance) P-C4' energy: -50.377 flat angles C4'-P-C4' energy: -49.335 flat angles P-C4'-P energy: -38.273 tors. eta vs tors. theta energy: -76.507 Dist. restrs. and SS energy: 1.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -720.908557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.908557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.936227 (E_RNA) where: Base-Base interactions energy: -477.094 where: short stacking energy: -181.967 Base-Backbone interact. energy: 0.304 local terms energy: -246.146626 where: bonds (distance) C4'-P energy: -50.584 bonds (distance) P-C4' energy: -64.585 flat angles C4'-P-C4' energy: -54.301 flat angles P-C4'-P energy: -28.402 tors. eta vs tors. theta energy: -48.276 Dist. restrs. and SS energy: 2.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -1113.764525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.764525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.532753 (E_RNA) where: Base-Base interactions energy: -767.803 where: short stacking energy: -296.627 Base-Backbone interact. energy: -0.727 local terms energy: -346.002486 where: bonds (distance) C4'-P energy: -69.154 bonds (distance) P-C4' energy: -64.147 flat angles C4'-P-C4' energy: -68.362 flat angles P-C4'-P energy: -48.935 tors. eta vs tors. theta energy: -95.403 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -1049.486656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.486656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.462100 (E_RNA) where: Base-Base interactions energy: -710.670 where: short stacking energy: -313.839 Base-Backbone interact. energy: 1.005 local terms energy: -340.797590 where: bonds (distance) C4'-P energy: -63.410 bonds (distance) P-C4' energy: -64.743 flat angles C4'-P-C4' energy: -64.083 flat angles P-C4'-P energy: -51.233 tors. eta vs tors. theta energy: -97.329 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -1027.093830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.093830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.503462 (E_RNA) where: Base-Base interactions energy: -707.933 where: short stacking energy: -298.462 Base-Backbone interact. energy: -0.466 local terms energy: -320.103711 where: bonds (distance) C4'-P energy: -55.463 bonds (distance) P-C4' energy: -63.979 flat angles C4'-P-C4' energy: -73.032 flat angles P-C4'-P energy: -45.402 tors. eta vs tors. theta energy: -82.228 Dist. restrs. and SS energy: 1.410 (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: 7 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -1008.921694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.921694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.847454 (E_RNA) where: Base-Base interactions energy: -690.122 where: short stacking energy: -287.731 Base-Backbone interact. energy: 0.106 local terms energy: -319.830890 where: bonds (distance) C4'-P energy: -63.801 bonds (distance) P-C4' energy: -52.926 flat angles C4'-P-C4' energy: -64.011 flat angles P-C4'-P energy: -54.007 tors. eta vs tors. theta energy: -85.086 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -982.552748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.552748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.200839 (E_RNA) where: Base-Base interactions energy: -675.608 where: short stacking energy: -267.767 Base-Backbone interact. energy: -2.400 local terms energy: -305.193296 where: bonds (distance) C4'-P energy: -54.600 bonds (distance) P-C4' energy: -58.519 flat angles C4'-P-C4' energy: -65.239 flat angles P-C4'-P energy: -45.951 tors. eta vs tors. theta energy: -80.884 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -856.721650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.721650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.092506 (E_RNA) where: Base-Base interactions energy: -588.634 where: short stacking energy: -264.059 Base-Backbone interact. energy: -1.179 local terms energy: -269.279975 where: bonds (distance) C4'-P energy: -50.740 bonds (distance) P-C4' energy: -52.214 flat angles C4'-P-C4' energy: -58.599 flat angles P-C4'-P energy: -31.678 tors. eta vs tors. theta energy: -76.048 Dist. restrs. and SS energy: 2.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -852.608553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.608553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.269158 (E_RNA) where: Base-Base interactions energy: -576.489 where: short stacking energy: -254.307 Base-Backbone interact. energy: -0.278 local terms energy: -276.502167 where: bonds (distance) C4'-P energy: -53.934 bonds (distance) P-C4' energy: -59.522 flat angles C4'-P-C4' energy: -63.162 flat angles P-C4'-P energy: -31.476 tors. eta vs tors. theta energy: -68.409 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -848.536104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.536104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.204750 (E_RNA) where: Base-Base interactions energy: -585.147 where: short stacking energy: -238.895 Base-Backbone interact. energy: -2.450 local terms energy: -261.608189 where: bonds (distance) C4'-P energy: -45.571 bonds (distance) P-C4' energy: -56.251 flat angles C4'-P-C4' energy: -46.363 flat angles P-C4'-P energy: -37.604 tors. eta vs tors. theta energy: -75.820 Dist. restrs. and SS energy: 0.669 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -792.453251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.453251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.223831 (E_RNA) where: Base-Base interactions energy: -522.379 where: short stacking energy: -209.066 Base-Backbone interact. energy: -1.386 local terms energy: -269.459671 where: bonds (distance) C4'-P energy: -53.403 bonds (distance) P-C4' energy: -64.126 flat angles C4'-P-C4' energy: -58.484 flat angles P-C4'-P energy: -31.284 tors. eta vs tors. theta energy: -62.163 Dist. restrs. and SS energy: 0.771 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -716.408654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.408654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.058883 (E_RNA) where: Base-Base interactions energy: -484.738 where: short stacking energy: -192.028 Base-Backbone interact. energy: 0.249 local terms energy: -234.570390 where: bonds (distance) C4'-P energy: -62.271 bonds (distance) P-C4' energy: -45.440 flat angles C4'-P-C4' energy: -56.371 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -48.186 Dist. restrs. and SS energy: 2.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -1115.000937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.000937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.114306 (E_RNA) where: Base-Base interactions energy: -777.733 where: short stacking energy: -296.192 Base-Backbone interact. energy: -0.432 local terms energy: -337.949169 where: bonds (distance) C4'-P energy: -62.841 bonds (distance) P-C4' energy: -61.049 flat angles C4'-P-C4' energy: -75.101 flat angles P-C4'-P energy: -47.714 tors. eta vs tors. theta energy: -91.243 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -1067.165930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.165930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.593133 (E_RNA) where: Base-Base interactions energy: -723.374 where: short stacking energy: -326.232 Base-Backbone interact. energy: -1.618 local terms energy: -342.600923 where: bonds (distance) C4'-P energy: -62.100 bonds (distance) P-C4' energy: -60.847 flat angles C4'-P-C4' energy: -75.064 flat angles P-C4'-P energy: -49.077 tors. eta vs tors. theta energy: -95.512 Dist. restrs. and SS energy: 0.427 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -1037.300238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.300238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.301806 (E_RNA) where: Base-Base interactions energy: -716.841 where: short stacking energy: -287.284 Base-Backbone interact. energy: -2.061 local terms energy: -319.399563 where: bonds (distance) C4'-P energy: -58.544 bonds (distance) P-C4' energy: -63.774 flat angles C4'-P-C4' energy: -71.425 flat angles P-C4'-P energy: -37.285 tors. eta vs tors. theta energy: -88.373 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -1010.789336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.789336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.394772 (E_RNA) where: Base-Base interactions energy: -688.813 where: short stacking energy: -283.795 Base-Backbone interact. energy: 1.394 local terms energy: -323.975743 where: bonds (distance) C4'-P energy: -61.391 bonds (distance) P-C4' energy: -63.817 flat angles C4'-P-C4' energy: -73.290 flat angles P-C4'-P energy: -34.816 tors. eta vs tors. theta energy: -90.661 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -993.157662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.157662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.466785 (E_RNA) where: Base-Base interactions energy: -678.283 where: short stacking energy: -273.513 Base-Backbone interact. energy: -1.156 local terms energy: -315.027371 where: bonds (distance) C4'-P energy: -48.763 bonds (distance) P-C4' energy: -50.800 flat angles C4'-P-C4' energy: -73.561 flat angles P-C4'-P energy: -49.423 tors. eta vs tors. theta energy: -92.480 Dist. restrs. and SS energy: 1.309 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -889.870888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.870888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.709014 (E_RNA) where: Base-Base interactions energy: -606.474 where: short stacking energy: -244.728 Base-Backbone interact. energy: 2.454 local terms energy: -286.689344 where: bonds (distance) C4'-P energy: -54.730 bonds (distance) P-C4' energy: -47.509 flat angles C4'-P-C4' energy: -62.182 flat angles P-C4'-P energy: -52.150 tors. eta vs tors. theta energy: -70.118 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -854.132057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.132057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.227443 (E_RNA) where: Base-Base interactions energy: -581.718 where: short stacking energy: -234.587 Base-Backbone interact. energy: 0.861 local terms energy: -275.370884 where: bonds (distance) C4'-P energy: -51.993 bonds (distance) P-C4' energy: -61.887 flat angles C4'-P-C4' energy: -65.357 flat angles P-C4'-P energy: -35.163 tors. eta vs tors. theta energy: -60.971 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -828.797636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.797636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.867309 (E_RNA) where: Base-Base interactions energy: -561.089 where: short stacking energy: -209.655 Base-Backbone interact. energy: -0.784 local terms energy: -267.994769 where: bonds (distance) C4'-P energy: -51.602 bonds (distance) P-C4' energy: -56.549 flat angles C4'-P-C4' energy: -61.441 flat angles P-C4'-P energy: -37.836 tors. eta vs tors. theta energy: -60.567 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -804.784097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.784097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.243133 (E_RNA) where: Base-Base interactions energy: -554.276 where: short stacking energy: -223.594 Base-Backbone interact. energy: -2.185 local terms energy: -248.782400 where: bonds (distance) C4'-P energy: -35.235 bonds (distance) P-C4' energy: -47.943 flat angles C4'-P-C4' energy: -61.201 flat angles P-C4'-P energy: -40.234 tors. eta vs tors. theta energy: -64.169 Dist. restrs. and SS energy: 0.459 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -729.642445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.642445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.540820 (E_RNA) where: Base-Base interactions energy: -474.453 where: short stacking energy: -188.874 Base-Backbone interact. energy: -0.780 local terms energy: -255.307304 where: bonds (distance) C4'-P energy: -57.449 bonds (distance) P-C4' energy: -57.847 flat angles C4'-P-C4' energy: -56.144 flat angles P-C4'-P energy: -35.334 tors. eta vs tors. theta energy: -48.533 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -1141.682048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.682048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.697997 (E_RNA) where: Base-Base interactions energy: -785.405 where: short stacking energy: -312.991 Base-Backbone interact. energy: -1.113 local terms energy: -356.179577 where: bonds (distance) C4'-P energy: -72.392 bonds (distance) P-C4' energy: -65.858 flat angles C4'-P-C4' energy: -78.294 flat angles P-C4'-P energy: -43.509 tors. eta vs tors. theta energy: -96.127 Dist. restrs. and SS energy: 1.016 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -1061.924814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.924814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.434193 (E_RNA) where: Base-Base interactions energy: -734.684 where: short stacking energy: -317.237 Base-Backbone interact. energy: -3.010 local terms energy: -325.739870 where: bonds (distance) C4'-P energy: -57.465 bonds (distance) P-C4' energy: -61.105 flat angles C4'-P-C4' energy: -67.186 flat angles P-C4'-P energy: -44.500 tors. eta vs tors. theta energy: -95.484 Dist. restrs. and SS energy: 1.509 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -1057.158937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.158937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.142006 (E_RNA) where: Base-Base interactions energy: -710.289 where: short stacking energy: -293.289 Base-Backbone interact. energy: -1.487 local terms energy: -346.366839 where: bonds (distance) C4'-P energy: -64.340 bonds (distance) P-C4' energy: -60.784 flat angles C4'-P-C4' energy: -74.165 flat angles P-C4'-P energy: -48.817 tors. eta vs tors. theta energy: -98.260 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -986.011550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.011550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.115086 (E_RNA) where: Base-Base interactions energy: -660.710 where: short stacking energy: -276.523 Base-Backbone interact. energy: -0.430 local terms energy: -325.975532 where: bonds (distance) C4'-P energy: -70.503 bonds (distance) P-C4' energy: -55.703 flat angles C4'-P-C4' energy: -67.268 flat angles P-C4'-P energy: -50.114 tors. eta vs tors. theta energy: -82.387 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -979.219393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.219393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.041767 (E_RNA) where: Base-Base interactions energy: -682.285 where: short stacking energy: -275.827 Base-Backbone interact. energy: -0.306 local terms energy: -298.450660 where: bonds (distance) C4'-P energy: -46.734 bonds (distance) P-C4' energy: -53.971 flat angles C4'-P-C4' energy: -65.257 flat angles P-C4'-P energy: -46.222 tors. eta vs tors. theta energy: -86.266 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -894.581315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.581315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.256157 (E_RNA) where: Base-Base interactions energy: -601.778 where: short stacking energy: -252.891 Base-Backbone interact. energy: -0.473 local terms energy: -294.005491 where: bonds (distance) C4'-P energy: -52.676 bonds (distance) P-C4' energy: -72.694 flat angles C4'-P-C4' energy: -62.582 flat angles P-C4'-P energy: -27.540 tors. eta vs tors. theta energy: -78.512 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -861.921317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.921317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.578461 (E_RNA) where: Base-Base interactions energy: -596.620 where: short stacking energy: -251.835 Base-Backbone interact. energy: 1.881 local terms energy: -267.839379 where: bonds (distance) C4'-P energy: -53.353 bonds (distance) P-C4' energy: -50.552 flat angles C4'-P-C4' energy: -58.958 flat angles P-C4'-P energy: -37.918 tors. eta vs tors. theta energy: -67.059 Dist. restrs. and SS energy: 0.657 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -795.708083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.708083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.847767 (E_RNA) where: Base-Base interactions energy: -558.249 where: short stacking energy: -221.753 Base-Backbone interact. energy: -0.831 local terms energy: -237.767082 where: bonds (distance) C4'-P energy: -61.241 bonds (distance) P-C4' energy: -52.228 flat angles C4'-P-C4' energy: -51.252 flat angles P-C4'-P energy: -18.220 tors. eta vs tors. theta energy: -54.827 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -737.935973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.935973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.067436 (E_RNA) where: Base-Base interactions energy: -505.382 where: short stacking energy: -210.236 Base-Backbone interact. energy: -2.523 local terms energy: -231.162345 where: bonds (distance) C4'-P energy: -50.371 bonds (distance) P-C4' energy: -42.553 flat angles C4'-P-C4' energy: -59.169 flat angles P-C4'-P energy: -28.010 tors. eta vs tors. theta energy: -51.060 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -722.418725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.418725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.266108 (E_RNA) where: Base-Base interactions energy: -499.598 where: short stacking energy: -188.181 Base-Backbone interact. energy: 0.696 local terms energy: -228.363886 where: bonds (distance) C4'-P energy: -40.923 bonds (distance) P-C4' energy: -54.168 flat angles C4'-P-C4' energy: -47.019 flat angles P-C4'-P energy: -31.838 tors. eta vs tors. theta energy: -54.416 Dist. restrs. and SS energy: 4.847 (S_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: 304 Temperature: 0.900000 Total energy: -1117.411146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.411146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.824970 (E_RNA) where: Base-Base interactions energy: -757.343 where: short stacking energy: -312.992 Base-Backbone interact. energy: -1.660 local terms energy: -359.822561 where: bonds (distance) C4'-P energy: -65.483 bonds (distance) P-C4' energy: -70.805 flat angles C4'-P-C4' energy: -73.935 flat angles P-C4'-P energy: -50.788 tors. eta vs tors. theta energy: -98.812 Dist. restrs. and SS energy: 1.414 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -1064.621158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.621158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.132788 (E_RNA) where: Base-Base interactions energy: -743.735 where: short stacking energy: -294.512 Base-Backbone interact. energy: -1.071 local terms energy: -321.326350 where: bonds (distance) C4'-P energy: -56.505 bonds (distance) P-C4' energy: -60.071 flat angles C4'-P-C4' energy: -69.866 flat angles P-C4'-P energy: -50.756 tors. eta vs tors. theta energy: -84.128 Dist. restrs. and SS energy: 1.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -1049.046374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.046374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.415805 (E_RNA) where: Base-Base interactions energy: -713.664 where: short stacking energy: -299.930 Base-Backbone interact. energy: -2.059 local terms energy: -333.692733 where: bonds (distance) C4'-P energy: -56.509 bonds (distance) P-C4' energy: -57.451 flat angles C4'-P-C4' energy: -76.199 flat angles P-C4'-P energy: -50.527 tors. eta vs tors. theta energy: -93.006 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -1012.238907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.238907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.245399 (E_RNA) where: Base-Base interactions energy: -693.872 where: short stacking energy: -292.349 Base-Backbone interact. energy: -1.439 local terms energy: -317.934322 where: bonds (distance) C4'-P energy: -60.929 bonds (distance) P-C4' energy: -63.488 flat angles C4'-P-C4' energy: -65.191 flat angles P-C4'-P energy: -35.085 tors. eta vs tors. theta energy: -93.242 Dist. restrs. and SS energy: 1.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -958.873731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.873731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.894325 (E_RNA) where: Base-Base interactions energy: -666.369 where: short stacking energy: -273.480 Base-Backbone interact. energy: -2.282 local terms energy: -291.243853 where: bonds (distance) C4'-P energy: -51.960 bonds (distance) P-C4' energy: -56.490 flat angles C4'-P-C4' energy: -59.498 flat angles P-C4'-P energy: -45.758 tors. eta vs tors. theta energy: -77.537 Dist. restrs. and SS energy: 1.021 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -920.950556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.950556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.513530 (E_RNA) where: Base-Base interactions energy: -621.724 where: short stacking energy: -264.206 Base-Backbone interact. energy: 5.873 local terms energy: -306.662205 where: bonds (distance) C4'-P energy: -56.273 bonds (distance) P-C4' energy: -58.737 flat angles C4'-P-C4' energy: -65.975 flat angles P-C4'-P energy: -37.152 tors. eta vs tors. theta energy: -88.524 Dist. restrs. and SS energy: 1.563 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -875.725747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.725747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.221453 (E_RNA) where: Base-Base interactions energy: -591.614 where: short stacking energy: -249.101 Base-Backbone interact. energy: -0.723 local terms energy: -283.884677 where: bonds (distance) C4'-P energy: -54.991 bonds (distance) P-C4' energy: -51.543 flat angles C4'-P-C4' energy: -62.531 flat angles P-C4'-P energy: -38.886 tors. eta vs tors. theta energy: -75.934 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -833.095758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.095758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.309933 (E_RNA) where: Base-Base interactions energy: -570.483 where: short stacking energy: -218.554 Base-Backbone interact. energy: -2.700 local terms energy: -261.126835 where: bonds (distance) C4'-P energy: -49.348 bonds (distance) P-C4' energy: -48.504 flat angles C4'-P-C4' energy: -65.354 flat angles P-C4'-P energy: -36.933 tors. eta vs tors. theta energy: -60.987 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -759.389604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.389604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.157577 (E_RNA) where: Base-Base interactions energy: -508.110 where: short stacking energy: -219.686 Base-Backbone interact. energy: 0.862 local terms energy: -253.909778 where: bonds (distance) C4'-P energy: -42.476 bonds (distance) P-C4' energy: -60.212 flat angles C4'-P-C4' energy: -52.896 flat angles P-C4'-P energy: -40.344 tors. eta vs tors. theta energy: -57.983 Dist. restrs. and SS energy: 1.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -754.246981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.246981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.969039 (E_RNA) where: Base-Base interactions energy: -530.522 where: short stacking energy: -229.845 Base-Backbone interact. energy: -1.220 local terms energy: -223.227030 where: bonds (distance) C4'-P energy: -44.526 bonds (distance) P-C4' energy: -36.312 flat angles C4'-P-C4' energy: -50.641 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -70.181 Dist. restrs. and SS energy: 0.722 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -1108.082253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.082253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.984814 (E_RNA) where: Base-Base interactions energy: -763.270 where: short stacking energy: -322.361 Base-Backbone interact. energy: -0.683 local terms energy: -345.032314 where: bonds (distance) C4'-P energy: -62.065 bonds (distance) P-C4' energy: -63.332 flat angles C4'-P-C4' energy: -78.645 flat angles P-C4'-P energy: -47.559 tors. eta vs tors. theta energy: -93.432 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -1068.252489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.252489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.646369 (E_RNA) where: Base-Base interactions energy: -723.260 where: short stacking energy: -304.432 Base-Backbone interact. energy: -0.120 local terms energy: -345.267194 where: bonds (distance) C4'-P energy: -53.992 bonds (distance) P-C4' energy: -62.944 flat angles C4'-P-C4' energy: -69.105 flat angles P-C4'-P energy: -59.365 tors. eta vs tors. theta energy: -99.861 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -1035.066188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.066188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.741849 (E_RNA) where: Base-Base interactions energy: -699.870 where: short stacking energy: -300.169 Base-Backbone interact. energy: -1.974 local terms energy: -333.898312 where: bonds (distance) C4'-P energy: -58.753 bonds (distance) P-C4' energy: -60.584 flat angles C4'-P-C4' energy: -70.895 flat angles P-C4'-P energy: -48.287 tors. eta vs tors. theta energy: -95.379 Dist. restrs. and SS energy: 0.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -1001.314431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.314431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.382081 (E_RNA) where: Base-Base interactions energy: -696.500 where: short stacking energy: -286.491 Base-Backbone interact. energy: -3.149 local terms energy: -302.732992 where: bonds (distance) C4'-P energy: -54.936 bonds (distance) P-C4' energy: -53.400 flat angles C4'-P-C4' energy: -75.954 flat angles P-C4'-P energy: -39.770 tors. eta vs tors. theta energy: -78.674 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -949.029526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.029526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.250642 (E_RNA) where: Base-Base interactions energy: -653.454 where: short stacking energy: -273.717 Base-Backbone interact. energy: 2.469 local terms energy: -299.265146 where: bonds (distance) C4'-P energy: -63.778 bonds (distance) P-C4' energy: -57.499 flat angles C4'-P-C4' energy: -64.426 flat angles P-C4'-P energy: -40.990 tors. eta vs tors. theta energy: -72.573 Dist. restrs. and SS energy: 1.221 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -903.650213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.650213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.236635 (E_RNA) where: Base-Base interactions energy: -616.985 where: short stacking energy: -252.886 Base-Backbone interact. energy: 1.209 local terms energy: -289.461013 where: bonds (distance) C4'-P energy: -45.548 bonds (distance) P-C4' energy: -54.817 flat angles C4'-P-C4' energy: -64.911 flat angles P-C4'-P energy: -48.532 tors. eta vs tors. theta energy: -75.654 Dist. restrs. and SS energy: 1.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -832.674234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.674234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.649923 (E_RNA) where: Base-Base interactions energy: -579.626 where: short stacking energy: -234.012 Base-Backbone interact. energy: 1.479 local terms energy: -255.503517 where: bonds (distance) C4'-P energy: -51.861 bonds (distance) P-C4' energy: -57.403 flat angles C4'-P-C4' energy: -58.624 flat angles P-C4'-P energy: -28.645 tors. eta vs tors. theta energy: -58.971 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -803.486858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.486858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.561795 (E_RNA) where: Base-Base interactions energy: -545.434 where: short stacking energy: -217.496 Base-Backbone interact. energy: -1.958 local terms energy: -257.169783 where: bonds (distance) C4'-P energy: -41.337 bonds (distance) P-C4' energy: -50.415 flat angles C4'-P-C4' energy: -58.343 flat angles P-C4'-P energy: -45.965 tors. eta vs tors. theta energy: -61.111 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -753.232362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.232362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.652449 (E_RNA) where: Base-Base interactions energy: -507.824 where: short stacking energy: -213.783 Base-Backbone interact. energy: 1.488 local terms energy: -248.316143 where: bonds (distance) C4'-P energy: -51.819 bonds (distance) P-C4' energy: -45.160 flat angles C4'-P-C4' energy: -44.497 flat angles P-C4'-P energy: -45.201 tors. eta vs tors. theta energy: -61.640 Dist. restrs. and SS energy: 1.420 (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: 5 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -761.786831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.786831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.692605 (E_RNA) where: Base-Base interactions energy: -518.489 where: short stacking energy: -203.008 Base-Backbone interact. energy: -0.111 local terms energy: -244.092496 where: bonds (distance) C4'-P energy: -49.953 bonds (distance) P-C4' energy: -58.711 flat angles C4'-P-C4' energy: -54.990 flat angles P-C4'-P energy: -19.855 tors. eta vs tors. theta energy: -60.583 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -1124.917711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.917711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.251802 (E_RNA) where: Base-Base interactions energy: -787.092 where: short stacking energy: -334.560 Base-Backbone interact. energy: 0.106 local terms energy: -338.266410 where: bonds (distance) C4'-P energy: -57.471 bonds (distance) P-C4' energy: -64.907 flat angles C4'-P-C4' energy: -71.227 flat angles P-C4'-P energy: -44.419 tors. eta vs tors. theta energy: -100.242 Dist. restrs. and SS energy: 0.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -1074.676568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.676568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.220616 (E_RNA) where: Base-Base interactions energy: -734.333 where: short stacking energy: -311.074 Base-Backbone interact. energy: 0.351 local terms energy: -342.238722 where: bonds (distance) C4'-P energy: -55.012 bonds (distance) P-C4' energy: -68.194 flat angles C4'-P-C4' energy: -74.039 flat angles P-C4'-P energy: -48.606 tors. eta vs tors. theta energy: -96.387 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -1012.984877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.984877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.174519 (E_RNA) where: Base-Base interactions energy: -679.911 where: short stacking energy: -260.729 Base-Backbone interact. energy: -0.328 local terms energy: -332.935804 where: bonds (distance) C4'-P energy: -64.981 bonds (distance) P-C4' energy: -71.190 flat angles C4'-P-C4' energy: -71.310 flat angles P-C4'-P energy: -46.317 tors. eta vs tors. theta energy: -79.139 Dist. restrs. and SS energy: 0.190 (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: 3 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -1006.958554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.958554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.819080 (E_RNA) where: Base-Base interactions energy: -680.146 where: short stacking energy: -301.812 Base-Backbone interact. energy: 0.537 local terms energy: -328.210644 where: bonds (distance) C4'-P energy: -63.082 bonds (distance) P-C4' energy: -56.795 flat angles C4'-P-C4' energy: -66.984 flat angles P-C4'-P energy: -53.077 tors. eta vs tors. theta energy: -88.273 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -973.052229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.052229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.139172 (E_RNA) where: Base-Base interactions energy: -657.848 where: short stacking energy: -278.306 Base-Backbone interact. energy: -0.607 local terms energy: -315.683996 where: bonds (distance) C4'-P energy: -63.695 bonds (distance) P-C4' energy: -66.440 flat angles C4'-P-C4' energy: -61.801 flat angles P-C4'-P energy: -44.077 tors. eta vs tors. theta energy: -79.670 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -949.164351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.164351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.835716 (E_RNA) where: Base-Base interactions energy: -654.860 where: short stacking energy: -272.996 Base-Backbone interact. energy: 1.107 local terms energy: -297.082728 where: bonds (distance) C4'-P energy: -54.367 bonds (distance) P-C4' energy: -58.569 flat angles C4'-P-C4' energy: -63.198 flat angles P-C4'-P energy: -35.818 tors. eta vs tors. theta energy: -85.132 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -821.780734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.780734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.888397 (E_RNA) where: Base-Base interactions energy: -547.693 where: short stacking energy: -217.531 Base-Backbone interact. energy: -1.751 local terms energy: -273.444267 where: bonds (distance) C4'-P energy: -45.661 bonds (distance) P-C4' energy: -55.725 flat angles C4'-P-C4' energy: -67.660 flat angles P-C4'-P energy: -42.632 tors. eta vs tors. theta energy: -61.765 Dist. restrs. and SS energy: 1.108 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -801.810770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.810770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.497745 (E_RNA) where: Base-Base interactions energy: -555.049 where: short stacking energy: -234.870 Base-Backbone interact. energy: -1.005 local terms energy: -246.444243 where: bonds (distance) C4'-P energy: -43.826 bonds (distance) P-C4' energy: -48.695 flat angles C4'-P-C4' energy: -56.150 flat angles P-C4'-P energy: -41.584 tors. eta vs tors. theta energy: -56.190 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -786.476237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.476237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.858107 (E_RNA) where: Base-Base interactions energy: -523.134 where: short stacking energy: -210.260 Base-Backbone interact. energy: 0.513 local terms energy: -265.236848 where: bonds (distance) C4'-P energy: -50.973 bonds (distance) P-C4' energy: -56.799 flat angles C4'-P-C4' energy: -57.046 flat angles P-C4'-P energy: -42.393 tors. eta vs tors. theta energy: -58.027 Dist. restrs. and SS energy: 1.382 (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: 306 Temperature: 1.350000 Total energy: -715.052545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.052545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.165243 (E_RNA) where: Base-Base interactions energy: -479.766 where: short stacking energy: -189.975 Base-Backbone interact. energy: -2.054 local terms energy: -235.344642 where: bonds (distance) C4'-P energy: -39.447 bonds (distance) P-C4' energy: -59.035 flat angles C4'-P-C4' energy: -38.709 flat angles P-C4'-P energy: -43.426 tors. eta vs tors. theta energy: -54.728 Dist. restrs. and SS energy: 2.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -1100.383567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.383567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.478269 (E_RNA) where: Base-Base interactions energy: -742.096 where: short stacking energy: -311.653 Base-Backbone interact. energy: 0.383 local terms energy: -360.765698 where: bonds (distance) C4'-P energy: -72.324 bonds (distance) P-C4' energy: -63.783 flat angles C4'-P-C4' energy: -77.607 flat angles P-C4'-P energy: -47.318 tors. eta vs tors. theta energy: -99.733 Dist. restrs. and SS energy: 2.095 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -1045.538905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.538905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.784342 (E_RNA) where: Base-Base interactions energy: -718.801 where: short stacking energy: -301.391 Base-Backbone interact. energy: -0.769 local terms energy: -327.214914 where: bonds (distance) C4'-P energy: -58.100 bonds (distance) P-C4' energy: -63.315 flat angles C4'-P-C4' energy: -70.668 flat angles P-C4'-P energy: -49.769 tors. eta vs tors. theta energy: -85.363 Dist. restrs. and SS energy: 1.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -1036.455616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.455616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.471583 (E_RNA) where: Base-Base interactions energy: -694.368 where: short stacking energy: -290.017 Base-Backbone interact. energy: -0.898 local terms energy: -342.205590 where: bonds (distance) C4'-P energy: -62.223 bonds (distance) P-C4' energy: -64.083 flat angles C4'-P-C4' energy: -68.377 flat angles P-C4'-P energy: -50.498 tors. eta vs tors. theta energy: -97.025 Dist. restrs. and SS energy: 1.016 (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: 3 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -1023.868889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.868889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.819564 (E_RNA) where: Base-Base interactions energy: -692.883 where: short stacking energy: -300.959 Base-Backbone interact. energy: -0.482 local terms energy: -331.454724 where: bonds (distance) C4'-P energy: -59.009 bonds (distance) P-C4' energy: -56.508 flat angles C4'-P-C4' energy: -73.096 flat angles P-C4'-P energy: -45.757 tors. eta vs tors. theta energy: -97.084 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -945.703411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.703411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.095155 (E_RNA) where: Base-Base interactions energy: -671.307 where: short stacking energy: -271.719 Base-Backbone interact. energy: -1.403 local terms energy: -274.385222 where: bonds (distance) C4'-P energy: -46.799 bonds (distance) P-C4' energy: -56.336 flat angles C4'-P-C4' energy: -59.758 flat angles P-C4'-P energy: -36.052 tors. eta vs tors. theta energy: -75.440 Dist. restrs. and SS energy: 1.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -927.700295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.700295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.376519 (E_RNA) where: Base-Base interactions energy: -635.845 where: short stacking energy: -247.795 Base-Backbone interact. energy: 0.022 local terms energy: -293.553048 where: bonds (distance) C4'-P energy: -52.591 bonds (distance) P-C4' energy: -64.675 flat angles C4'-P-C4' energy: -63.187 flat angles P-C4'-P energy: -43.123 tors. eta vs tors. theta energy: -69.978 Dist. restrs. and SS energy: 1.676 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -849.289402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.289402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.253170 (E_RNA) where: Base-Base interactions energy: -573.406 where: short stacking energy: -230.014 Base-Backbone interact. energy: -1.659 local terms energy: -275.188087 where: bonds (distance) C4'-P energy: -56.730 bonds (distance) P-C4' energy: -59.352 flat angles C4'-P-C4' energy: -65.659 flat angles P-C4'-P energy: -34.725 tors. eta vs tors. theta energy: -58.722 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -800.823150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.823150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.418264 (E_RNA) where: Base-Base interactions energy: -527.529 where: short stacking energy: -215.240 Base-Backbone interact. energy: -1.173 local terms energy: -273.715807 where: bonds (distance) C4'-P energy: -61.365 bonds (distance) P-C4' energy: -57.871 flat angles C4'-P-C4' energy: -56.946 flat angles P-C4'-P energy: -38.993 tors. eta vs tors. theta energy: -58.540 Dist. restrs. and SS energy: 1.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -754.442117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.442117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.177833 (E_RNA) where: Base-Base interactions energy: -513.808 where: short stacking energy: -182.729 Base-Backbone interact. energy: -0.951 local terms energy: -240.418896 where: bonds (distance) C4'-P energy: -41.879 bonds (distance) P-C4' energy: -54.679 flat angles C4'-P-C4' energy: -61.906 flat angles P-C4'-P energy: -35.025 tors. eta vs tors. theta energy: -46.929 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -734.071317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.071317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.371014 (E_RNA) where: Base-Base interactions energy: -482.573 where: short stacking energy: -194.222 Base-Backbone interact. energy: -1.536 local terms energy: -251.262442 where: bonds (distance) C4'-P energy: -55.261 bonds (distance) P-C4' energy: -51.165 flat angles C4'-P-C4' energy: -61.799 flat angles P-C4'-P energy: -29.868 tors. eta vs tors. theta energy: -53.170 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -1107.791719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.791719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.425211 (E_RNA) where: Base-Base interactions energy: -745.604 where: short stacking energy: -307.149 Base-Backbone interact. energy: -1.179 local terms energy: -362.642878 where: bonds (distance) C4'-P energy: -67.507 bonds (distance) P-C4' energy: -65.673 flat angles C4'-P-C4' energy: -78.415 flat angles P-C4'-P energy: -54.157 tors. eta vs tors. theta energy: -96.892 Dist. restrs. and SS energy: 1.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -1070.472871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.472871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.345173 (E_RNA) where: Base-Base interactions energy: -737.628 where: short stacking energy: -306.856 Base-Backbone interact. energy: -0.689 local terms energy: -334.027986 where: bonds (distance) C4'-P energy: -61.996 bonds (distance) P-C4' energy: -65.708 flat angles C4'-P-C4' energy: -63.001 flat angles P-C4'-P energy: -52.838 tors. eta vs tors. theta energy: -90.485 Dist. restrs. and SS energy: 1.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -1048.250826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.250826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.343504 (E_RNA) where: Base-Base interactions energy: -708.132 where: short stacking energy: -302.426 Base-Backbone interact. energy: -0.329 local terms energy: -340.882118 where: bonds (distance) C4'-P energy: -59.876 bonds (distance) P-C4' energy: -64.722 flat angles C4'-P-C4' energy: -74.164 flat angles P-C4'-P energy: -48.751 tors. eta vs tors. theta energy: -93.369 Dist. restrs. and SS energy: 1.093 (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: 308 Temperature: 1.050000 Total energy: -1014.656785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.656785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.003487 (E_RNA) where: Base-Base interactions energy: -679.225 where: short stacking energy: -287.326 Base-Backbone interact. energy: 1.720 local terms energy: -339.498991 where: bonds (distance) C4'-P energy: -64.355 bonds (distance) P-C4' energy: -62.171 flat angles C4'-P-C4' energy: -71.628 flat angles P-C4'-P energy: -43.388 tors. eta vs tors. theta energy: -97.957 Dist. restrs. and SS energy: 2.347 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -996.596783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.596783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.874893 (E_RNA) where: Base-Base interactions energy: -662.518 where: short stacking energy: -261.053 Base-Backbone interact. energy: -1.241 local terms energy: -334.115370 where: bonds (distance) C4'-P energy: -72.862 bonds (distance) P-C4' energy: -55.807 flat angles C4'-P-C4' energy: -68.971 flat angles P-C4'-P energy: -41.418 tors. eta vs tors. theta energy: -95.058 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -922.827809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.827809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -925.051112 (E_RNA) where: Base-Base interactions energy: -623.603 where: short stacking energy: -259.755 Base-Backbone interact. energy: -2.675 local terms energy: -298.773441 where: bonds (distance) C4'-P energy: -51.264 bonds (distance) P-C4' energy: -63.576 flat angles C4'-P-C4' energy: -59.868 flat angles P-C4'-P energy: -42.845 tors. eta vs tors. theta energy: -81.221 Dist. restrs. and SS energy: 2.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -864.013296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.013296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.277767 (E_RNA) where: Base-Base interactions energy: -600.793 where: short stacking energy: -252.216 Base-Backbone interact. energy: -1.482 local terms energy: -263.003083 where: bonds (distance) C4'-P energy: -43.317 bonds (distance) P-C4' energy: -42.461 flat angles C4'-P-C4' energy: -63.319 flat angles P-C4'-P energy: -40.878 tors. eta vs tors. theta energy: -73.029 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -808.750915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.750915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.540874 (E_RNA) where: Base-Base interactions energy: -545.486 where: short stacking energy: -217.712 Base-Backbone interact. energy: -1.868 local terms energy: -262.186807 where: bonds (distance) C4'-P energy: -58.525 bonds (distance) P-C4' energy: -45.734 flat angles C4'-P-C4' energy: -59.582 flat angles P-C4'-P energy: -39.340 tors. eta vs tors. theta energy: -59.006 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -762.853694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.853694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.212212 (E_RNA) where: Base-Base interactions energy: -493.487 where: short stacking energy: -201.582 Base-Backbone interact. energy: -0.660 local terms energy: -270.065228 where: bonds (distance) C4'-P energy: -54.545 bonds (distance) P-C4' energy: -55.788 flat angles C4'-P-C4' energy: -65.467 flat angles P-C4'-P energy: -43.926 tors. eta vs tors. theta energy: -50.339 Dist. restrs. and SS energy: 1.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -753.630001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.630001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.435446 (E_RNA) where: Base-Base interactions energy: -501.872 where: short stacking energy: -196.365 Base-Backbone interact. energy: -2.126 local terms energy: -251.436922 where: bonds (distance) C4'-P energy: -49.448 bonds (distance) P-C4' energy: -58.158 flat angles C4'-P-C4' energy: -57.972 flat angles P-C4'-P energy: -29.561 tors. eta vs tors. theta energy: -56.298 Dist. restrs. and SS energy: 1.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -1114.092902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.092902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.777121 (E_RNA) where: Base-Base interactions energy: -764.769 where: short stacking energy: -304.012 Base-Backbone interact. energy: -1.234 local terms energy: -348.774458 where: bonds (distance) C4'-P energy: -64.042 bonds (distance) P-C4' energy: -65.081 flat angles C4'-P-C4' energy: -68.656 flat angles P-C4'-P energy: -51.327 tors. eta vs tors. theta energy: -99.667 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -1072.690220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.690220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.702338 (E_RNA) where: Base-Base interactions energy: -736.261 where: short stacking energy: -304.106 Base-Backbone interact. energy: -1.944 local terms energy: -336.497166 where: bonds (distance) C4'-P energy: -62.902 bonds (distance) P-C4' energy: -66.818 flat angles C4'-P-C4' energy: -59.373 flat angles P-C4'-P energy: -60.543 tors. eta vs tors. theta energy: -86.861 Dist. restrs. and SS energy: 2.012 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -1027.957249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.957249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.696011 (E_RNA) where: Base-Base interactions energy: -694.100 where: short stacking energy: -295.771 Base-Backbone interact. energy: -1.230 local terms energy: -334.365775 where: bonds (distance) C4'-P energy: -63.081 bonds (distance) P-C4' energy: -62.430 flat angles C4'-P-C4' energy: -73.366 flat angles P-C4'-P energy: -47.044 tors. eta vs tors. theta energy: -88.445 Dist. restrs. and SS energy: 1.739 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -1015.821155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.821155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.274718 (E_RNA) where: Base-Base interactions energy: -681.277 where: short stacking energy: -302.278 Base-Backbone interact. energy: -1.263 local terms energy: -334.735297 where: bonds (distance) C4'-P energy: -66.514 bonds (distance) P-C4' energy: -59.648 flat angles C4'-P-C4' energy: -68.173 flat angles P-C4'-P energy: -47.494 tors. eta vs tors. theta energy: -92.905 Dist. restrs. and SS energy: 1.454 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -995.332944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.332944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.840916 (E_RNA) where: Base-Base interactions energy: -688.329 where: short stacking energy: -282.738 Base-Backbone interact. energy: -0.883 local terms energy: -307.628967 where: bonds (distance) C4'-P energy: -61.479 bonds (distance) P-C4' energy: -52.659 flat angles C4'-P-C4' energy: -68.299 flat angles P-C4'-P energy: -35.828 tors. eta vs tors. theta energy: -89.364 Dist. restrs. and SS energy: 1.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -899.807658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -899.807658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.519825 (E_RNA) where: Base-Base interactions energy: -638.594 where: short stacking energy: -248.548 Base-Backbone interact. energy: -0.979 local terms energy: -263.946623 where: bonds (distance) C4'-P energy: -49.653 bonds (distance) P-C4' energy: -46.822 flat angles C4'-P-C4' energy: -62.366 flat angles P-C4'-P energy: -35.790 tors. eta vs tors. theta energy: -69.316 Dist. restrs. and SS energy: 3.712 (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: 10 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -853.079450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.079450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.047198 (E_RNA) where: Base-Base interactions energy: -578.400 where: short stacking energy: -226.135 Base-Backbone interact. energy: -1.877 local terms energy: -273.770430 where: bonds (distance) C4'-P energy: -43.545 bonds (distance) P-C4' energy: -55.259 flat angles C4'-P-C4' energy: -67.171 flat angles P-C4'-P energy: -41.334 tors. eta vs tors. theta energy: -66.462 Dist. restrs. and SS energy: 0.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -824.183833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.183833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.657402 (E_RNA) where: Base-Base interactions energy: -562.011 where: short stacking energy: -244.930 Base-Backbone interact. energy: 1.558 local terms energy: -265.204021 where: bonds (distance) C4'-P energy: -50.305 bonds (distance) P-C4' energy: -45.508 flat angles C4'-P-C4' energy: -58.703 flat angles P-C4'-P energy: -41.939 tors. eta vs tors. theta energy: -68.748 Dist. restrs. and SS energy: 1.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -745.370553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.370553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.040560 (E_RNA) where: Base-Base interactions energy: -504.322 where: short stacking energy: -210.376 Base-Backbone interact. energy: -0.475 local terms energy: -242.243716 where: bonds (distance) C4'-P energy: -41.152 bonds (distance) P-C4' energy: -48.052 flat angles C4'-P-C4' energy: -51.395 flat angles P-C4'-P energy: -37.005 tors. eta vs tors. theta energy: -64.639 Dist. restrs. and SS energy: 1.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -715.669187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.669187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.496994 (E_RNA) where: Base-Base interactions energy: -471.838 where: short stacking energy: -180.037 Base-Backbone interact. energy: -1.987 local terms energy: -243.671954 where: bonds (distance) C4'-P energy: -59.283 bonds (distance) P-C4' energy: -63.685 flat angles C4'-P-C4' energy: -33.967 flat angles P-C4'-P energy: -29.881 tors. eta vs tors. theta energy: -56.856 Dist. restrs. and SS energy: 1.828 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -1117.732446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.732446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.093342 (E_RNA) where: Base-Base interactions energy: -755.615 where: short stacking energy: -301.712 Base-Backbone interact. energy: -0.778 local terms energy: -362.701175 where: bonds (distance) C4'-P energy: -66.293 bonds (distance) P-C4' energy: -74.536 flat angles C4'-P-C4' energy: -73.949 flat angles P-C4'-P energy: -56.100 tors. eta vs tors. theta energy: -91.822 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -1065.353009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.353009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.302179 (E_RNA) where: Base-Base interactions energy: -725.216 where: short stacking energy: -311.264 Base-Backbone interact. energy: -1.636 local terms energy: -339.449939 where: bonds (distance) C4'-P energy: -63.688 bonds (distance) P-C4' energy: -61.216 flat angles C4'-P-C4' energy: -76.011 flat angles P-C4'-P energy: -47.656 tors. eta vs tors. theta energy: -90.879 Dist. restrs. and SS energy: 0.949 (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: 3 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -1072.928772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.928772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.054797 (E_RNA) where: Base-Base interactions energy: -744.890 where: short stacking energy: -298.838 Base-Backbone interact. energy: 1.378 local terms energy: -330.542837 where: bonds (distance) C4'-P energy: -61.908 bonds (distance) P-C4' energy: -66.510 flat angles C4'-P-C4' energy: -67.480 flat angles P-C4'-P energy: -37.250 tors. eta vs tors. theta energy: -97.395 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -1027.576630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.576630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.286538 (E_RNA) where: Base-Base interactions energy: -700.863 where: short stacking energy: -308.063 Base-Backbone interact. energy: -0.544 local terms energy: -327.878754 where: bonds (distance) C4'-P energy: -65.342 bonds (distance) P-C4' energy: -54.537 flat angles C4'-P-C4' energy: -71.699 flat angles P-C4'-P energy: -40.371 tors. eta vs tors. theta energy: -95.930 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -994.898292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.898292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.624931 (E_RNA) where: Base-Base interactions energy: -682.827 where: short stacking energy: -288.296 Base-Backbone interact. energy: -0.251 local terms energy: -313.546793 where: bonds (distance) C4'-P energy: -51.052 bonds (distance) P-C4' energy: -55.470 flat angles C4'-P-C4' energy: -75.890 flat angles P-C4'-P energy: -39.482 tors. eta vs tors. theta energy: -91.654 Dist. restrs. and SS energy: 1.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -878.020729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.020729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.936337 (E_RNA) where: Base-Base interactions energy: -598.425 where: short stacking energy: -261.892 Base-Backbone interact. energy: -1.622 local terms energy: -280.890039 where: bonds (distance) C4'-P energy: -42.500 bonds (distance) P-C4' energy: -48.305 flat angles C4'-P-C4' energy: -64.512 flat angles P-C4'-P energy: -51.345 tors. eta vs tors. theta energy: -74.229 Dist. restrs. and SS energy: 2.916 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -845.150323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.150323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.674265 (E_RNA) where: Base-Base interactions energy: -581.497 where: short stacking energy: -231.989 Base-Backbone interact. energy: 0.229 local terms energy: -264.406500 where: bonds (distance) C4'-P energy: -47.189 bonds (distance) P-C4' energy: -50.230 flat angles C4'-P-C4' energy: -63.159 flat angles P-C4'-P energy: -34.565 tors. eta vs tors. theta energy: -69.263 Dist. restrs. and SS energy: 0.524 (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: 5 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -858.165618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.165618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.048332 (E_RNA) where: Base-Base interactions energy: -603.195 where: short stacking energy: -257.788 Base-Backbone interact. energy: -1.062 local terms energy: -254.790964 where: bonds (distance) C4'-P energy: -41.166 bonds (distance) P-C4' energy: -56.485 flat angles C4'-P-C4' energy: -53.416 flat angles P-C4'-P energy: -37.769 tors. eta vs tors. theta energy: -65.955 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -739.587206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.587206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.165116 (E_RNA) where: Base-Base interactions energy: -491.809 where: short stacking energy: -192.836 Base-Backbone interact. energy: -1.283 local terms energy: -248.072604 where: bonds (distance) C4'-P energy: -45.202 bonds (distance) P-C4' energy: -58.854 flat angles C4'-P-C4' energy: -58.801 flat angles P-C4'-P energy: -42.050 tors. eta vs tors. theta energy: -43.165 Dist. restrs. and SS energy: 1.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -736.367893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.367893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.306658 (E_RNA) where: Base-Base interactions energy: -511.864 where: short stacking energy: -200.836 Base-Backbone interact. energy: -1.197 local terms energy: -224.245986 where: bonds (distance) C4'-P energy: -54.278 bonds (distance) P-C4' energy: -41.358 flat angles C4'-P-C4' energy: -44.791 flat angles P-C4'-P energy: -34.133 tors. eta vs tors. theta energy: -49.686 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -1103.451219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.451219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.340343 (E_RNA) where: Base-Base interactions energy: -757.286 where: short stacking energy: -306.161 Base-Backbone interact. energy: -3.590 local terms energy: -343.464710 where: bonds (distance) C4'-P energy: -67.543 bonds (distance) P-C4' energy: -60.215 flat angles C4'-P-C4' energy: -74.130 flat angles P-C4'-P energy: -50.461 tors. eta vs tors. theta energy: -91.115 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -1067.879141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.879141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.917834 (E_RNA) where: Base-Base interactions energy: -741.284 where: short stacking energy: -302.206 Base-Backbone interact. energy: -0.932 local terms energy: -326.701133 where: bonds (distance) C4'-P energy: -58.833 bonds (distance) P-C4' energy: -60.197 flat angles C4'-P-C4' energy: -69.478 flat angles P-C4'-P energy: -49.374 tors. eta vs tors. theta energy: -88.819 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -1024.464994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.464994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.300366 (E_RNA) where: Base-Base interactions energy: -699.494 where: short stacking energy: -299.617 Base-Backbone interact. energy: -0.641 local terms energy: -325.166054 where: bonds (distance) C4'-P energy: -55.087 bonds (distance) P-C4' energy: -58.360 flat angles C4'-P-C4' energy: -74.958 flat angles P-C4'-P energy: -45.959 tors. eta vs tors. theta energy: -90.803 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -1020.150585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.150585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.722302 (E_RNA) where: Base-Base interactions energy: -705.217 where: short stacking energy: -294.226 Base-Backbone interact. energy: -1.082 local terms energy: -314.423691 where: bonds (distance) C4'-P energy: -47.181 bonds (distance) P-C4' energy: -61.570 flat angles C4'-P-C4' energy: -69.458 flat angles P-C4'-P energy: -45.419 tors. eta vs tors. theta energy: -90.794 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -951.000715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.000715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.826073 (E_RNA) where: Base-Base interactions energy: -634.448 where: short stacking energy: -273.363 Base-Backbone interact. energy: -0.367 local terms energy: -317.010829 where: bonds (distance) C4'-P energy: -65.016 bonds (distance) P-C4' energy: -55.185 flat angles C4'-P-C4' energy: -68.159 flat angles P-C4'-P energy: -44.165 tors. eta vs tors. theta energy: -84.485 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -869.194782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.194782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.796285 (E_RNA) where: Base-Base interactions energy: -584.950 where: short stacking energy: -237.762 Base-Backbone interact. energy: -0.718 local terms energy: -284.127637 where: bonds (distance) C4'-P energy: -55.347 bonds (distance) P-C4' energy: -50.285 flat angles C4'-P-C4' energy: -64.574 flat angles P-C4'-P energy: -38.145 tors. eta vs tors. theta energy: -75.776 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -808.892343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.892343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.155634 (E_RNA) where: Base-Base interactions energy: -569.096 where: short stacking energy: -218.320 Base-Backbone interact. energy: -2.071 local terms energy: -240.988946 where: bonds (distance) C4'-P energy: -51.078 bonds (distance) P-C4' energy: -49.178 flat angles C4'-P-C4' energy: -54.085 flat angles P-C4'-P energy: -31.380 tors. eta vs tors. theta energy: -55.267 Dist. restrs. and SS energy: 3.263 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -815.981659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.981659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.113854 (E_RNA) where: Base-Base interactions energy: -571.464 where: short stacking energy: -206.954 Base-Backbone interact. energy: 2.394 local terms energy: -248.043497 where: bonds (distance) C4'-P energy: -57.069 bonds (distance) P-C4' energy: -44.484 flat angles C4'-P-C4' energy: -54.983 flat angles P-C4'-P energy: -35.026 tors. eta vs tors. theta energy: -56.482 Dist. restrs. and SS energy: 1.132 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -752.978105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.978105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.141125 (E_RNA) where: Base-Base interactions energy: -503.958 where: short stacking energy: -194.188 Base-Backbone interact. energy: -0.556 local terms energy: -249.626933 where: bonds (distance) C4'-P energy: -55.867 bonds (distance) P-C4' energy: -43.214 flat angles C4'-P-C4' energy: -56.611 flat angles P-C4'-P energy: -38.822 tors. eta vs tors. theta energy: -55.114 Dist. restrs. and SS energy: 1.163 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -738.701709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.701709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.795619 (E_RNA) where: Base-Base interactions energy: -492.267 where: short stacking energy: -200.844 Base-Backbone interact. energy: 0.425 local terms energy: -248.953398 where: bonds (distance) C4'-P energy: -53.555 bonds (distance) P-C4' energy: -49.056 flat angles C4'-P-C4' energy: -55.887 flat angles P-C4'-P energy: -36.437 tors. eta vs tors. theta energy: -54.019 Dist. restrs. and SS energy: 2.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -1106.955810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.955810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.491577 (E_RNA) where: Base-Base interactions energy: -762.653 where: short stacking energy: -301.448 Base-Backbone interact. energy: -1.054 local terms energy: -344.785471 where: bonds (distance) C4'-P energy: -64.447 bonds (distance) P-C4' energy: -69.793 flat angles C4'-P-C4' energy: -75.185 flat angles P-C4'-P energy: -44.492 tors. eta vs tors. theta energy: -90.868 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -1064.179650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.179650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.920764 (E_RNA) where: Base-Base interactions energy: -748.069 where: short stacking energy: -293.466 Base-Backbone interact. energy: -1.418 local terms energy: -315.434094 where: bonds (distance) C4'-P energy: -59.101 bonds (distance) P-C4' energy: -61.802 flat angles C4'-P-C4' energy: -64.325 flat angles P-C4'-P energy: -40.957 tors. eta vs tors. theta energy: -89.250 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -1033.347673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.347673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.631337 (E_RNA) where: Base-Base interactions energy: -718.582 where: short stacking energy: -283.544 Base-Backbone interact. energy: -2.059 local terms energy: -313.990489 where: bonds (distance) C4'-P energy: -61.667 bonds (distance) P-C4' energy: -57.754 flat angles C4'-P-C4' energy: -64.087 flat angles P-C4'-P energy: -43.365 tors. eta vs tors. theta energy: -87.117 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -1016.095903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.095903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.474704 (E_RNA) where: Base-Base interactions energy: -703.779 where: short stacking energy: -311.242 Base-Backbone interact. energy: 0.702 local terms energy: -314.397934 where: bonds (distance) C4'-P energy: -67.513 bonds (distance) P-C4' energy: -54.650 flat angles C4'-P-C4' energy: -54.441 flat angles P-C4'-P energy: -45.688 tors. eta vs tors. theta energy: -92.107 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -958.976858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.976858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.386889 (E_RNA) where: Base-Base interactions energy: -657.021 where: short stacking energy: -273.033 Base-Backbone interact. energy: -0.739 local terms energy: -303.626142 where: bonds (distance) C4'-P energy: -56.199 bonds (distance) P-C4' energy: -58.307 flat angles C4'-P-C4' energy: -65.089 flat angles P-C4'-P energy: -45.849 tors. eta vs tors. theta energy: -78.183 Dist. restrs. and SS energy: 2.410 (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: 10 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -841.266701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.266701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.492835 (E_RNA) where: Base-Base interactions energy: -570.491 where: short stacking energy: -223.140 Base-Backbone interact. energy: -0.901 local terms energy: -274.100403 where: bonds (distance) C4'-P energy: -49.838 bonds (distance) P-C4' energy: -58.621 flat angles C4'-P-C4' energy: -70.580 flat angles P-C4'-P energy: -35.711 tors. eta vs tors. theta energy: -59.350 Dist. restrs. and SS energy: 4.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -918.489903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.489903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.215780 (E_RNA) where: Base-Base interactions energy: -621.251 where: short stacking energy: -259.293 Base-Backbone interact. energy: -1.174 local terms energy: -296.791185 where: bonds (distance) C4'-P energy: -54.617 bonds (distance) P-C4' energy: -59.080 flat angles C4'-P-C4' energy: -66.369 flat angles P-C4'-P energy: -46.661 tors. eta vs tors. theta energy: -70.065 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -870.802564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.802564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.284575 (E_RNA) where: Base-Base interactions energy: -591.983 where: short stacking energy: -228.854 Base-Backbone interact. energy: 0.023 local terms energy: -281.324493 where: bonds (distance) C4'-P energy: -48.273 bonds (distance) P-C4' energy: -60.518 flat angles C4'-P-C4' energy: -55.154 flat angles P-C4'-P energy: -39.219 tors. eta vs tors. theta energy: -78.161 Dist. restrs. and SS energy: 2.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -720.066033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.066033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.373776 (E_RNA) where: Base-Base interactions energy: -500.238 where: short stacking energy: -195.374 Base-Backbone interact. energy: 0.698 local terms energy: -221.834243 where: bonds (distance) C4'-P energy: -50.719 bonds (distance) P-C4' energy: -54.076 flat angles C4'-P-C4' energy: -55.714 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -43.008 Dist. restrs. and SS energy: 1.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -742.760726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.760726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.736079 (E_RNA) where: Base-Base interactions energy: -507.684 where: short stacking energy: -193.827 Base-Backbone interact. energy: -2.334 local terms energy: -233.717161 where: bonds (distance) C4'-P energy: -47.852 bonds (distance) P-C4' energy: -56.058 flat angles C4'-P-C4' energy: -52.474 flat angles P-C4'-P energy: -32.571 tors. eta vs tors. theta energy: -44.762 Dist. restrs. and SS energy: 0.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -1100.902903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.902903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.427357 (E_RNA) where: Base-Base interactions energy: -758.170 where: short stacking energy: -316.428 Base-Backbone interact. energy: -1.619 local terms energy: -341.638545 where: bonds (distance) C4'-P energy: -61.291 bonds (distance) P-C4' energy: -64.015 flat angles C4'-P-C4' energy: -69.425 flat angles P-C4'-P energy: -51.773 tors. eta vs tors. theta energy: -95.134 Dist. restrs. and SS energy: 0.524 (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: 1 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -1054.120228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.120228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.168019 (E_RNA) where: Base-Base interactions energy: -725.859 where: short stacking energy: -301.365 Base-Backbone interact. energy: -0.663 local terms energy: -328.645496 where: bonds (distance) C4'-P energy: -54.370 bonds (distance) P-C4' energy: -63.855 flat angles C4'-P-C4' energy: -73.520 flat angles P-C4'-P energy: -43.880 tors. eta vs tors. theta energy: -93.021 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -1016.970217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.970217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.661937 (E_RNA) where: Base-Base interactions energy: -700.316 where: short stacking energy: -297.787 Base-Backbone interact. energy: 1.235 local terms energy: -318.581007 where: bonds (distance) C4'-P energy: -53.277 bonds (distance) P-C4' energy: -68.003 flat angles C4'-P-C4' energy: -70.820 flat angles P-C4'-P energy: -42.409 tors. eta vs tors. theta energy: -84.072 Dist. restrs. and SS energy: 0.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -1054.840871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.840871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.698387 (E_RNA) where: Base-Base interactions energy: -721.109 where: short stacking energy: -318.731 Base-Backbone interact. energy: -0.092 local terms energy: -334.497317 where: bonds (distance) C4'-P energy: -57.452 bonds (distance) P-C4' energy: -55.066 flat angles C4'-P-C4' energy: -68.914 flat angles P-C4'-P energy: -48.953 tors. eta vs tors. theta energy: -104.113 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -967.820155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.820155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.397172 (E_RNA) where: Base-Base interactions energy: -652.799 where: short stacking energy: -258.295 Base-Backbone interact. energy: -0.202 local terms energy: -315.395456 where: bonds (distance) C4'-P energy: -58.815 bonds (distance) P-C4' energy: -70.259 flat angles C4'-P-C4' energy: -72.453 flat angles P-C4'-P energy: -39.417 tors. eta vs tors. theta energy: -74.452 Dist. restrs. and SS energy: 0.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -913.938733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.938733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.509051 (E_RNA) where: Base-Base interactions energy: -631.315 where: short stacking energy: -269.698 Base-Backbone interact. energy: -2.171 local terms energy: -282.023377 where: bonds (distance) C4'-P energy: -54.921 bonds (distance) P-C4' energy: -59.986 flat angles C4'-P-C4' energy: -55.746 flat angles P-C4'-P energy: -40.153 tors. eta vs tors. theta energy: -71.217 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -880.456506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.456506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.325495 (E_RNA) where: Base-Base interactions energy: -608.336 where: short stacking energy: -254.081 Base-Backbone interact. energy: -2.731 local terms energy: -270.257754 where: bonds (distance) C4'-P energy: -40.534 bonds (distance) P-C4' energy: -41.780 flat angles C4'-P-C4' energy: -60.714 flat angles P-C4'-P energy: -49.267 tors. eta vs tors. theta energy: -77.961 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -813.459518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.459518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.291774 (E_RNA) where: Base-Base interactions energy: -565.191 where: short stacking energy: -213.267 Base-Backbone interact. energy: 0.962 local terms energy: -250.062413 where: bonds (distance) C4'-P energy: -37.662 bonds (distance) P-C4' energy: -56.681 flat angles C4'-P-C4' energy: -48.951 flat angles P-C4'-P energy: -39.403 tors. eta vs tors. theta energy: -67.365 Dist. restrs. and SS energy: 0.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -763.575253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.575253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.266620 (E_RNA) where: Base-Base interactions energy: -516.819 where: short stacking energy: -198.269 Base-Backbone interact. energy: 0.459 local terms energy: -247.907009 where: bonds (distance) C4'-P energy: -44.456 bonds (distance) P-C4' energy: -59.955 flat angles C4'-P-C4' energy: -54.421 flat angles P-C4'-P energy: -36.951 tors. eta vs tors. theta energy: -52.123 Dist. restrs. and SS energy: 0.691 (S_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: 313 Temperature: 1.350000 Total energy: -745.597490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.597490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.423605 (E_RNA) where: Base-Base interactions energy: -528.429 where: short stacking energy: -186.367 Base-Backbone interact. energy: -0.527 local terms energy: -217.467229 where: bonds (distance) C4'-P energy: -45.397 bonds (distance) P-C4' energy: -51.311 flat angles C4'-P-C4' energy: -49.064 flat angles P-C4'-P energy: -23.717 tors. eta vs tors. theta energy: -47.979 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -1101.252639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.252639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.277840 (E_RNA) where: Base-Base interactions energy: -762.164 where: short stacking energy: -321.591 Base-Backbone interact. energy: -1.334 local terms energy: -339.779669 where: bonds (distance) C4'-P energy: -63.419 bonds (distance) P-C4' energy: -65.479 flat angles C4'-P-C4' energy: -65.557 flat angles P-C4'-P energy: -51.372 tors. eta vs tors. theta energy: -93.952 Dist. restrs. and SS energy: 2.025 (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: 1 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -1064.923150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.923150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.830816 (E_RNA) where: Base-Base interactions energy: -738.220 where: short stacking energy: -308.309 Base-Backbone interact. energy: -0.945 local terms energy: -327.665335 where: bonds (distance) C4'-P energy: -63.342 bonds (distance) P-C4' energy: -61.520 flat angles C4'-P-C4' energy: -60.438 flat angles P-C4'-P energy: -44.614 tors. eta vs tors. theta energy: -97.752 Dist. restrs. and SS energy: 1.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -1032.371451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.371451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.642532 (E_RNA) where: Base-Base interactions energy: -703.812 where: short stacking energy: -317.419 Base-Backbone interact. energy: 1.902 local terms energy: -330.733030 where: bonds (distance) C4'-P energy: -57.552 bonds (distance) P-C4' energy: -61.818 flat angles C4'-P-C4' energy: -66.721 flat angles P-C4'-P energy: -45.039 tors. eta vs tors. theta energy: -99.603 Dist. restrs. and SS energy: 0.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -1016.745292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.745292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.665925 (E_RNA) where: Base-Base interactions energy: -701.404 where: short stacking energy: -304.261 Base-Backbone interact. energy: -1.198 local terms energy: -315.064227 where: bonds (distance) C4'-P energy: -62.837 bonds (distance) P-C4' energy: -57.503 flat angles C4'-P-C4' energy: -61.164 flat angles P-C4'-P energy: -47.457 tors. eta vs tors. theta energy: -86.104 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -983.664913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.664913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.894600 (E_RNA) where: Base-Base interactions energy: -680.240 where: short stacking energy: -300.892 Base-Backbone interact. energy: -0.033 local terms energy: -304.621543 where: bonds (distance) C4'-P energy: -48.071 bonds (distance) P-C4' energy: -63.369 flat angles C4'-P-C4' energy: -60.059 flat angles P-C4'-P energy: -40.246 tors. eta vs tors. theta energy: -92.877 Dist. restrs. and SS energy: 1.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -897.567318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.567318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.082805 (E_RNA) where: Base-Base interactions energy: -635.922 where: short stacking energy: -259.575 Base-Backbone interact. energy: -1.349 local terms energy: -261.812288 where: bonds (distance) C4'-P energy: -52.933 bonds (distance) P-C4' energy: -51.183 flat angles C4'-P-C4' energy: -59.038 flat angles P-C4'-P energy: -26.810 tors. eta vs tors. theta energy: -71.849 Dist. restrs. and SS energy: 1.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -854.458782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.458782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.194377 (E_RNA) where: Base-Base interactions energy: -579.219 where: short stacking energy: -229.640 Base-Backbone interact. energy: -0.840 local terms energy: -275.135481 where: bonds (distance) C4'-P energy: -48.858 bonds (distance) P-C4' energy: -63.678 flat angles C4'-P-C4' energy: -54.304 flat angles P-C4'-P energy: -36.162 tors. eta vs tors. theta energy: -72.133 Dist. restrs. and SS energy: 0.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -829.030243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.030243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.562897 (E_RNA) where: Base-Base interactions energy: -557.963 where: short stacking energy: -230.566 Base-Backbone interact. energy: -1.550 local terms energy: -271.050158 where: bonds (distance) C4'-P energy: -65.515 bonds (distance) P-C4' energy: -54.917 flat angles C4'-P-C4' energy: -46.529 flat angles P-C4'-P energy: -40.048 tors. eta vs tors. theta energy: -64.042 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -770.281290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.281290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.324149 (E_RNA) where: Base-Base interactions energy: -527.003 where: short stacking energy: -228.570 Base-Backbone interact. energy: 0.714 local terms energy: -245.034906 where: bonds (distance) C4'-P energy: -49.820 bonds (distance) P-C4' energy: -44.019 flat angles C4'-P-C4' energy: -53.973 flat angles P-C4'-P energy: -43.354 tors. eta vs tors. theta energy: -53.870 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -769.962044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.962044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.693013 (E_RNA) where: Base-Base interactions energy: -517.429 where: short stacking energy: -198.912 Base-Backbone interact. energy: -0.509 local terms energy: -252.754969 where: bonds (distance) C4'-P energy: -49.471 bonds (distance) P-C4' energy: -51.618 flat angles C4'-P-C4' energy: -59.011 flat angles P-C4'-P energy: -36.483 tors. eta vs tors. theta energy: -56.173 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -1124.791437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1124.791437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.123224 (E_RNA) where: Base-Base interactions energy: -779.767 where: short stacking energy: -323.447 Base-Backbone interact. energy: -1.429 local terms energy: -346.927416 where: bonds (distance) C4'-P energy: -66.494 bonds (distance) P-C4' energy: -66.782 flat angles C4'-P-C4' energy: -71.187 flat angles P-C4'-P energy: -40.697 tors. eta vs tors. theta energy: -101.768 Dist. restrs. and SS energy: 3.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -1074.542903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.542903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.100489 (E_RNA) where: Base-Base interactions energy: -739.135 where: short stacking energy: -302.031 Base-Backbone interact. energy: -3.593 local terms energy: -332.372260 where: bonds (distance) C4'-P energy: -64.547 bonds (distance) P-C4' energy: -58.092 flat angles C4'-P-C4' energy: -71.191 flat angles P-C4'-P energy: -48.036 tors. eta vs tors. theta energy: -90.507 Dist. restrs. and SS energy: 0.558 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -1049.624178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.624178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.225142 (E_RNA) where: Base-Base interactions energy: -714.600 where: short stacking energy: -301.113 Base-Backbone interact. energy: -1.550 local terms energy: -334.074671 where: bonds (distance) C4'-P energy: -67.750 bonds (distance) P-C4' energy: -62.638 flat angles C4'-P-C4' energy: -68.206 flat angles P-C4'-P energy: -42.713 tors. eta vs tors. theta energy: -92.768 Dist. restrs. and SS energy: 0.601 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -1015.336318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.336318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.334734 (E_RNA) where: Base-Base interactions energy: -709.634 where: short stacking energy: -305.308 Base-Backbone interact. energy: -0.701 local terms energy: -305.999569 where: bonds (distance) C4'-P energy: -43.777 bonds (distance) P-C4' energy: -56.531 flat angles C4'-P-C4' energy: -66.444 flat angles P-C4'-P energy: -40.753 tors. eta vs tors. theta energy: -98.495 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -978.212057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.212057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.088826 (E_RNA) where: Base-Base interactions energy: -681.367 where: short stacking energy: -262.945 Base-Backbone interact. energy: -1.205 local terms energy: -296.517633 where: bonds (distance) C4'-P energy: -50.324 bonds (distance) P-C4' energy: -57.822 flat angles C4'-P-C4' energy: -67.051 flat angles P-C4'-P energy: -42.295 tors. eta vs tors. theta energy: -79.026 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -904.992143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.992143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.589023 (E_RNA) where: Base-Base interactions energy: -622.200 where: short stacking energy: -251.926 Base-Backbone interact. energy: -0.773 local terms energy: -282.615648 where: bonds (distance) C4'-P energy: -46.811 bonds (distance) P-C4' energy: -62.730 flat angles C4'-P-C4' energy: -56.713 flat angles P-C4'-P energy: -50.801 tors. eta vs tors. theta energy: -65.561 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -852.761365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.761365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.374676 (E_RNA) where: Base-Base interactions energy: -559.889 where: short stacking energy: -234.892 Base-Backbone interact. energy: -0.941 local terms energy: -293.544692 where: bonds (distance) C4'-P energy: -52.514 bonds (distance) P-C4' energy: -57.071 flat angles C4'-P-C4' energy: -64.779 flat angles P-C4'-P energy: -46.863 tors. eta vs tors. theta energy: -72.317 Dist. restrs. and SS energy: 1.613 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -833.643176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.643176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.387523 (E_RNA) where: Base-Base interactions energy: -574.659 where: short stacking energy: -240.858 Base-Backbone interact. energy: -0.965 local terms energy: -258.763908 where: bonds (distance) C4'-P energy: -45.797 bonds (distance) P-C4' energy: -47.442 flat angles C4'-P-C4' energy: -53.703 flat angles P-C4'-P energy: -49.880 tors. eta vs tors. theta energy: -61.943 Dist. restrs. and SS energy: 0.744 (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: 6 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -770.201101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.201101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.207004 (E_RNA) where: Base-Base interactions energy: -512.312 where: short stacking energy: -222.938 Base-Backbone interact. energy: -3.139 local terms energy: -256.756191 where: bonds (distance) C4'-P energy: -59.406 bonds (distance) P-C4' energy: -40.615 flat angles C4'-P-C4' energy: -57.290 flat angles P-C4'-P energy: -37.468 tors. eta vs tors. theta energy: -61.977 Dist. restrs. and SS energy: 2.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -727.131550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.131550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.740512 (E_RNA) where: Base-Base interactions energy: -478.824 where: short stacking energy: -186.830 Base-Backbone interact. energy: -1.630 local terms energy: -249.286372 where: bonds (distance) C4'-P energy: -58.108 bonds (distance) P-C4' energy: -45.166 flat angles C4'-P-C4' energy: -58.701 flat angles P-C4'-P energy: -38.152 tors. eta vs tors. theta energy: -49.160 Dist. restrs. and SS energy: 2.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -1094.648338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.648338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.248580 (E_RNA) where: Base-Base interactions energy: -742.291 where: short stacking energy: -307.588 Base-Backbone interact. energy: 1.658 local terms energy: -354.615804 where: bonds (distance) C4'-P energy: -64.164 bonds (distance) P-C4' energy: -60.249 flat angles C4'-P-C4' energy: -77.423 flat angles P-C4'-P energy: -53.195 tors. eta vs tors. theta energy: -99.584 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -1071.847052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.847052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.474716 (E_RNA) where: Base-Base interactions energy: -749.652 where: short stacking energy: -305.897 Base-Backbone interact. energy: -1.436 local terms energy: -321.386838 where: bonds (distance) C4'-P energy: -53.615 bonds (distance) P-C4' energy: -60.197 flat angles C4'-P-C4' energy: -69.273 flat angles P-C4'-P energy: -44.631 tors. eta vs tors. theta energy: -93.671 Dist. restrs. and SS energy: 0.628 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -1013.775662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.775662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.150803 (E_RNA) where: Base-Base interactions energy: -693.544 where: short stacking energy: -313.846 Base-Backbone interact. energy: -0.379 local terms energy: -321.227631 where: bonds (distance) C4'-P energy: -58.397 bonds (distance) P-C4' energy: -66.788 flat angles C4'-P-C4' energy: -70.358 flat angles P-C4'-P energy: -39.701 tors. eta vs tors. theta energy: -85.984 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -994.161187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.161187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.207574 (E_RNA) where: Base-Base interactions energy: -676.028 where: short stacking energy: -280.613 Base-Backbone interact. energy: -0.813 local terms energy: -318.366584 where: bonds (distance) C4'-P energy: -60.968 bonds (distance) P-C4' energy: -62.905 flat angles C4'-P-C4' energy: -60.286 flat angles P-C4'-P energy: -45.879 tors. eta vs tors. theta energy: -88.328 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -962.667005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.667005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.365269 (E_RNA) where: Base-Base interactions energy: -645.082 where: short stacking energy: -278.752 Base-Backbone interact. energy: -0.337 local terms energy: -318.946556 where: bonds (distance) C4'-P energy: -61.184 bonds (distance) P-C4' energy: -52.998 flat angles C4'-P-C4' energy: -69.701 flat angles P-C4'-P energy: -46.447 tors. eta vs tors. theta energy: -88.616 Dist. restrs. and SS energy: 1.698 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -898.863403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.863403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.332086 (E_RNA) where: Base-Base interactions energy: -609.464 where: short stacking energy: -255.222 Base-Backbone interact. energy: 1.499 local terms energy: -291.367496 where: bonds (distance) C4'-P energy: -56.944 bonds (distance) P-C4' energy: -60.964 flat angles C4'-P-C4' energy: -59.902 flat angles P-C4'-P energy: -39.841 tors. eta vs tors. theta energy: -73.717 Dist. restrs. and SS energy: 0.469 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -847.405914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.405914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.324892 (E_RNA) where: Base-Base interactions energy: -583.872 where: short stacking energy: -222.164 Base-Backbone interact. energy: -1.124 local terms energy: -263.328563 where: bonds (distance) C4'-P energy: -50.907 bonds (distance) P-C4' energy: -59.415 flat angles C4'-P-C4' energy: -55.071 flat angles P-C4'-P energy: -33.248 tors. eta vs tors. theta energy: -64.687 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -817.162277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.162277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.878982 (E_RNA) where: Base-Base interactions energy: -574.495 where: short stacking energy: -226.866 Base-Backbone interact. energy: -0.880 local terms energy: -242.504166 where: bonds (distance) C4'-P energy: -60.244 bonds (distance) P-C4' energy: -52.211 flat angles C4'-P-C4' energy: -50.970 flat angles P-C4'-P energy: -17.295 tors. eta vs tors. theta energy: -61.785 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -761.386740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.386740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.301551 (E_RNA) where: Base-Base interactions energy: -523.530 where: short stacking energy: -211.094 Base-Backbone interact. energy: -0.774 local terms energy: -237.997223 where: bonds (distance) C4'-P energy: -43.193 bonds (distance) P-C4' energy: -49.919 flat angles C4'-P-C4' energy: -51.905 flat angles P-C4'-P energy: -37.506 tors. eta vs tors. theta energy: -55.475 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -735.857615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.857615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.282048 (E_RNA) where: Base-Base interactions energy: -488.146 where: short stacking energy: -200.444 Base-Backbone interact. energy: -2.007 local terms energy: -247.128545 where: bonds (distance) C4'-P energy: -56.766 bonds (distance) P-C4' energy: -44.214 flat angles C4'-P-C4' energy: -68.847 flat angles P-C4'-P energy: -24.374 tors. eta vs tors. theta energy: -52.928 Dist. restrs. and SS energy: 1.424 (S_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: 317 Temperature: 0.900000 Total energy: -1096.106748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.106748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.377853 (E_RNA) where: Base-Base interactions energy: -756.668 where: short stacking energy: -303.027 Base-Backbone interact. energy: -1.289 local terms energy: -339.421418 where: bonds (distance) C4'-P energy: -57.353 bonds (distance) P-C4' energy: -66.779 flat angles C4'-P-C4' energy: -78.994 flat angles P-C4'-P energy: -47.126 tors. eta vs tors. theta energy: -89.169 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -1073.750168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.750168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.600869 (E_RNA) where: Base-Base interactions energy: -736.055 where: short stacking energy: -305.839 Base-Backbone interact. energy: -2.364 local terms energy: -336.182419 where: bonds (distance) C4'-P energy: -59.763 bonds (distance) P-C4' energy: -68.238 flat angles C4'-P-C4' energy: -71.167 flat angles P-C4'-P energy: -46.604 tors. eta vs tors. theta energy: -90.410 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -1024.611233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.611233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.496919 (E_RNA) where: Base-Base interactions energy: -705.183 where: short stacking energy: -295.203 Base-Backbone interact. energy: -1.378 local terms energy: -318.935598 where: bonds (distance) C4'-P energy: -52.957 bonds (distance) P-C4' energy: -54.032 flat angles C4'-P-C4' energy: -73.469 flat angles P-C4'-P energy: -45.772 tors. eta vs tors. theta energy: -92.707 Dist. restrs. and SS energy: 0.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -989.464006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.464006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.664135 (E_RNA) where: Base-Base interactions energy: -684.468 where: short stacking energy: -287.708 Base-Backbone interact. energy: -0.039 local terms energy: -307.157100 where: bonds (distance) C4'-P energy: -53.892 bonds (distance) P-C4' energy: -68.315 flat angles C4'-P-C4' energy: -57.644 flat angles P-C4'-P energy: -41.861 tors. eta vs tors. theta energy: -85.446 Dist. restrs. and SS energy: 2.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -993.321544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.321544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.268993 (E_RNA) where: Base-Base interactions energy: -687.699 where: short stacking energy: -310.454 Base-Backbone interact. energy: 0.277 local terms energy: -307.847165 where: bonds (distance) C4'-P energy: -45.907 bonds (distance) P-C4' energy: -65.004 flat angles C4'-P-C4' energy: -67.231 flat angles P-C4'-P energy: -37.040 tors. eta vs tors. theta energy: -92.665 Dist. restrs. and SS energy: 1.947 (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: 4 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -866.018788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.018788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.111047 (E_RNA) where: Base-Base interactions energy: -586.816 where: short stacking energy: -239.469 Base-Backbone interact. energy: -0.502 local terms energy: -279.792868 where: bonds (distance) C4'-P energy: -48.147 bonds (distance) P-C4' energy: -55.053 flat angles C4'-P-C4' energy: -64.863 flat angles P-C4'-P energy: -45.245 tors. eta vs tors. theta energy: -66.484 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -859.798461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.798461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.753780 (E_RNA) where: Base-Base interactions energy: -593.211 where: short stacking energy: -236.921 Base-Backbone interact. energy: -1.594 local terms energy: -266.949046 where: bonds (distance) C4'-P energy: -53.617 bonds (distance) P-C4' energy: -56.431 flat angles C4'-P-C4' energy: -60.554 flat angles P-C4'-P energy: -43.301 tors. eta vs tors. theta energy: -53.047 Dist. restrs. and SS energy: 1.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -817.557812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.557812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.675440 (E_RNA) where: Base-Base interactions energy: -558.948 where: short stacking energy: -219.677 Base-Backbone interact. energy: 1.937 local terms energy: -261.664900 where: bonds (distance) C4'-P energy: -43.962 bonds (distance) P-C4' energy: -55.582 flat angles C4'-P-C4' energy: -65.817 flat angles P-C4'-P energy: -29.826 tors. eta vs tors. theta energy: -66.477 Dist. restrs. and SS energy: 1.118 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -786.735334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.735334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.167872 (E_RNA) where: Base-Base interactions energy: -523.234 where: short stacking energy: -207.912 Base-Backbone interact. energy: 1.408 local terms energy: -267.342079 where: bonds (distance) C4'-P energy: -45.993 bonds (distance) P-C4' energy: -60.189 flat angles C4'-P-C4' energy: -55.120 flat angles P-C4'-P energy: -37.050 tors. eta vs tors. theta energy: -68.992 Dist. restrs. and SS energy: 2.433 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -746.340232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.340232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.672829 (E_RNA) where: Base-Base interactions energy: -510.641 where: short stacking energy: -192.394 Base-Backbone interact. energy: -0.052 local terms energy: -236.980256 where: bonds (distance) C4'-P energy: -58.334 bonds (distance) P-C4' energy: -53.142 flat angles C4'-P-C4' energy: -50.254 flat angles P-C4'-P energy: -38.888 tors. eta vs tors. theta energy: -36.363 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -1102.430388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.430388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.105780 (E_RNA) where: Base-Base interactions energy: -760.238 where: short stacking energy: -318.469 Base-Backbone interact. energy: -2.602 local terms energy: -341.265718 where: bonds (distance) C4'-P energy: -67.936 bonds (distance) P-C4' energy: -60.260 flat angles C4'-P-C4' energy: -72.770 flat angles P-C4'-P energy: -44.952 tors. eta vs tors. theta energy: -95.347 Dist. restrs. and SS energy: 1.675 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -1084.466089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.466089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.671732 (E_RNA) where: Base-Base interactions energy: -739.848 where: short stacking energy: -312.360 Base-Backbone interact. energy: -1.770 local terms energy: -344.054489 where: bonds (distance) C4'-P energy: -64.485 bonds (distance) P-C4' energy: -61.673 flat angles C4'-P-C4' energy: -76.595 flat angles P-C4'-P energy: -44.795 tors. eta vs tors. theta energy: -96.506 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -1035.024044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.024044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.584712 (E_RNA) where: Base-Base interactions energy: -715.632 where: short stacking energy: -294.043 Base-Backbone interact. energy: 2.399 local terms energy: -322.351198 where: bonds (distance) C4'-P energy: -62.034 bonds (distance) P-C4' energy: -57.981 flat angles C4'-P-C4' energy: -78.369 flat angles P-C4'-P energy: -35.889 tors. eta vs tors. theta energy: -88.078 Dist. restrs. and SS energy: 0.561 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -974.206415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.206415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.321843 (E_RNA) where: Base-Base interactions energy: -678.034 where: short stacking energy: -268.599 Base-Backbone interact. energy: -1.913 local terms energy: -295.375179 where: bonds (distance) C4'-P energy: -51.242 bonds (distance) P-C4' energy: -65.140 flat angles C4'-P-C4' energy: -69.927 flat angles P-C4'-P energy: -31.845 tors. eta vs tors. theta energy: -77.220 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -997.451275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.451275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.052780 (E_RNA) where: Base-Base interactions energy: -685.116 where: short stacking energy: -282.523 Base-Backbone interact. energy: -1.059 local terms energy: -313.878107 where: bonds (distance) C4'-P energy: -57.311 bonds (distance) P-C4' energy: -55.122 flat angles C4'-P-C4' energy: -72.348 flat angles P-C4'-P energy: -36.933 tors. eta vs tors. theta energy: -92.164 Dist. restrs. and SS energy: 2.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -902.150567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.150567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.626498 (E_RNA) where: Base-Base interactions energy: -619.836 where: short stacking energy: -251.234 Base-Backbone interact. energy: 0.019 local terms energy: -283.809505 where: bonds (distance) C4'-P energy: -60.125 bonds (distance) P-C4' energy: -52.828 flat angles C4'-P-C4' energy: -61.101 flat angles P-C4'-P energy: -45.615 tors. eta vs tors. theta energy: -64.141 Dist. restrs. and SS energy: 1.476 (S_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: 318 Temperature: 1.200000 Total energy: -855.338073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.338073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.975711 (E_RNA) where: Base-Base interactions energy: -570.671 where: short stacking energy: -236.224 Base-Backbone interact. energy: -0.140 local terms energy: -285.164598 where: bonds (distance) C4'-P energy: -48.663 bonds (distance) P-C4' energy: -62.712 flat angles C4'-P-C4' energy: -73.053 flat angles P-C4'-P energy: -30.674 tors. eta vs tors. theta energy: -70.062 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -812.955297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.955297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.469643 (E_RNA) where: Base-Base interactions energy: -560.594 where: short stacking energy: -234.990 Base-Backbone interact. energy: -2.416 local terms energy: -250.459342 where: bonds (distance) C4'-P energy: -47.213 bonds (distance) P-C4' energy: -47.751 flat angles C4'-P-C4' energy: -60.498 flat angles P-C4'-P energy: -27.702 tors. eta vs tors. theta energy: -67.295 Dist. restrs. and SS energy: 0.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -808.934570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.934570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.130520 (E_RNA) where: Base-Base interactions energy: -535.894 where: short stacking energy: -224.385 Base-Backbone interact. energy: 0.854 local terms energy: -275.090594 where: bonds (distance) C4'-P energy: -63.182 bonds (distance) P-C4' energy: -48.906 flat angles C4'-P-C4' energy: -63.963 flat angles P-C4'-P energy: -33.579 tors. eta vs tors. theta energy: -65.460 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -741.180240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.180240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.988677 (E_RNA) where: Base-Base interactions energy: -526.934 where: short stacking energy: -226.002 Base-Backbone interact. energy: 1.409 local terms energy: -216.463595 where: bonds (distance) C4'-P energy: -41.454 bonds (distance) P-C4' energy: -41.068 flat angles C4'-P-C4' energy: -55.889 flat angles P-C4'-P energy: -23.834 tors. eta vs tors. theta energy: -54.219 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -1112.258572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.258572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.298606 (E_RNA) where: Base-Base interactions energy: -756.023 where: short stacking energy: -311.694 Base-Backbone interact. energy: 0.665 local terms energy: -357.940154 where: bonds (distance) C4'-P energy: -67.354 bonds (distance) P-C4' energy: -64.018 flat angles C4'-P-C4' energy: -74.746 flat angles P-C4'-P energy: -49.633 tors. eta vs tors. theta energy: -102.190 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -1074.420324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.420324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.716252 (E_RNA) where: Base-Base interactions energy: -738.695 where: short stacking energy: -322.141 Base-Backbone interact. energy: -0.929 local terms energy: -336.092059 where: bonds (distance) C4'-P energy: -56.424 bonds (distance) P-C4' energy: -61.650 flat angles C4'-P-C4' energy: -72.031 flat angles P-C4'-P energy: -44.336 tors. eta vs tors. theta energy: -101.650 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -1034.390889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.390889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.951298 (E_RNA) where: Base-Base interactions energy: -714.112 where: short stacking energy: -295.570 Base-Backbone interact. energy: -1.245 local terms energy: -319.593908 where: bonds (distance) C4'-P energy: -49.164 bonds (distance) P-C4' energy: -57.187 flat angles C4'-P-C4' energy: -73.650 flat angles P-C4'-P energy: -48.026 tors. eta vs tors. theta energy: -91.567 Dist. restrs. and SS energy: 0.560 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -982.636707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.636707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.615620 (E_RNA) where: Base-Base interactions energy: -663.715 where: short stacking energy: -278.659 Base-Backbone interact. energy: -0.268 local terms energy: -319.632955 where: bonds (distance) C4'-P energy: -50.835 bonds (distance) P-C4' energy: -70.234 flat angles C4'-P-C4' energy: -68.196 flat angles P-C4'-P energy: -45.436 tors. eta vs tors. theta energy: -84.933 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -939.103933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.103933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.973537 (E_RNA) where: Base-Base interactions energy: -657.265 where: short stacking energy: -266.477 Base-Backbone interact. energy: -0.585 local terms energy: -282.123524 where: bonds (distance) C4'-P energy: -52.988 bonds (distance) P-C4' energy: -46.286 flat angles C4'-P-C4' energy: -67.188 flat angles P-C4'-P energy: -33.300 tors. eta vs tors. theta energy: -82.361 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -920.913797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.913797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.385247 (E_RNA) where: Base-Base interactions energy: -635.350 where: short stacking energy: -266.102 Base-Backbone interact. energy: -0.794 local terms energy: -285.240617 where: bonds (distance) C4'-P energy: -57.486 bonds (distance) P-C4' energy: -54.800 flat angles C4'-P-C4' energy: -65.878 flat angles P-C4'-P energy: -39.773 tors. eta vs tors. theta energy: -67.303 Dist. restrs. and SS energy: 0.471 (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: 10 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -839.861029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.861029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.372474 (E_RNA) where: Base-Base interactions energy: -583.355 where: short stacking energy: -239.079 Base-Backbone interact. energy: 0.914 local terms energy: -257.930887 where: bonds (distance) C4'-P energy: -41.227 bonds (distance) P-C4' energy: -56.726 flat angles C4'-P-C4' energy: -63.556 flat angles P-C4'-P energy: -30.785 tors. eta vs tors. theta energy: -65.637 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -802.954999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.954999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.971441 (E_RNA) where: Base-Base interactions energy: -541.384 where: short stacking energy: -216.991 Base-Backbone interact. energy: 1.491 local terms energy: -264.078592 where: bonds (distance) C4'-P energy: -54.980 bonds (distance) P-C4' energy: -57.428 flat angles C4'-P-C4' energy: -58.512 flat angles P-C4'-P energy: -41.618 tors. eta vs tors. theta energy: -51.539 Dist. restrs. and SS energy: 1.016 (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: 319 Temperature: 1.300000 Total energy: -765.877903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.877903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.514598 (E_RNA) where: Base-Base interactions energy: -516.411 where: short stacking energy: -197.656 Base-Backbone interact. energy: 4.636 local terms energy: -254.739617 where: bonds (distance) C4'-P energy: -52.654 bonds (distance) P-C4' energy: -53.025 flat angles C4'-P-C4' energy: -55.943 flat angles P-C4'-P energy: -37.871 tors. eta vs tors. theta energy: -55.247 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -737.558534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.558534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.052654 (E_RNA) where: Base-Base interactions energy: -508.530 where: short stacking energy: -200.990 Base-Backbone interact. energy: 0.747 local terms energy: -231.269752 where: bonds (distance) C4'-P energy: -47.100 bonds (distance) P-C4' energy: -54.096 flat angles C4'-P-C4' energy: -50.441 flat angles P-C4'-P energy: -31.701 tors. eta vs tors. theta energy: -47.931 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -1100.512241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.512241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.923280 (E_RNA) where: Base-Base interactions energy: -741.360 where: short stacking energy: -304.161 Base-Backbone interact. energy: -1.092 local terms energy: -358.471655 where: bonds (distance) C4'-P energy: -61.623 bonds (distance) P-C4' energy: -67.554 flat angles C4'-P-C4' energy: -78.747 flat angles P-C4'-P energy: -51.409 tors. eta vs tors. theta energy: -99.140 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -1060.896436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.896436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.169946 (E_RNA) where: Base-Base interactions energy: -723.423 where: short stacking energy: -314.733 Base-Backbone interact. energy: -0.778 local terms energy: -337.968330 where: bonds (distance) C4'-P energy: -56.021 bonds (distance) P-C4' energy: -65.616 flat angles C4'-P-C4' energy: -67.826 flat angles P-C4'-P energy: -50.910 tors. eta vs tors. theta energy: -97.596 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -1024.249959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.249959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.580925 (E_RNA) where: Base-Base interactions energy: -695.948 where: short stacking energy: -286.959 Base-Backbone interact. energy: -0.429 local terms energy: -329.203627 where: bonds (distance) C4'-P energy: -65.991 bonds (distance) P-C4' energy: -60.218 flat angles C4'-P-C4' energy: -68.310 flat angles P-C4'-P energy: -50.667 tors. eta vs tors. theta energy: -84.018 Dist. restrs. and SS energy: 1.331 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -990.663567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.663567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.532539 (E_RNA) where: Base-Base interactions energy: -682.204 where: short stacking energy: -266.762 Base-Backbone interact. energy: -0.243 local terms energy: -309.084889 where: bonds (distance) C4'-P energy: -66.510 bonds (distance) P-C4' energy: -56.571 flat angles C4'-P-C4' energy: -66.236 flat angles P-C4'-P energy: -40.778 tors. eta vs tors. theta energy: -78.989 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -987.914588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.914588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.093581 (E_RNA) where: Base-Base interactions energy: -692.006 where: short stacking energy: -287.058 Base-Backbone interact. energy: -1.720 local terms energy: -296.367169 where: bonds (distance) C4'-P energy: -54.799 bonds (distance) P-C4' energy: -57.374 flat angles C4'-P-C4' energy: -52.934 flat angles P-C4'-P energy: -43.956 tors. eta vs tors. theta energy: -87.304 Dist. restrs. and SS energy: 2.179 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -902.885117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.885117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.384817 (E_RNA) where: Base-Base interactions energy: -609.254 where: short stacking energy: -256.906 Base-Backbone interact. energy: 0.851 local terms energy: -294.982217 where: bonds (distance) C4'-P energy: -59.675 bonds (distance) P-C4' energy: -43.025 flat angles C4'-P-C4' energy: -61.931 flat angles P-C4'-P energy: -57.065 tors. eta vs tors. theta energy: -73.285 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -861.399742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.399742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.173111 (E_RNA) where: Base-Base interactions energy: -574.585 where: short stacking energy: -237.918 Base-Backbone interact. energy: -0.479 local terms energy: -287.108981 where: bonds (distance) C4'-P energy: -58.830 bonds (distance) P-C4' energy: -62.237 flat angles C4'-P-C4' energy: -59.343 flat angles P-C4'-P energy: -41.373 tors. eta vs tors. theta energy: -65.326 Dist. restrs. and SS energy: 0.773 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -805.014502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.014502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.556759 (E_RNA) where: Base-Base interactions energy: -563.934 where: short stacking energy: -212.330 Base-Backbone interact. energy: -0.527 local terms energy: -241.095999 where: bonds (distance) C4'-P energy: -49.078 bonds (distance) P-C4' energy: -53.845 flat angles C4'-P-C4' energy: -49.834 flat angles P-C4'-P energy: -33.221 tors. eta vs tors. theta energy: -55.117 Dist. restrs. and SS energy: 0.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -779.282580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.282580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.304645 (E_RNA) where: Base-Base interactions energy: -524.375 where: short stacking energy: -207.501 Base-Backbone interact. energy: 0.888 local terms energy: -256.818176 where: bonds (distance) C4'-P energy: -45.237 bonds (distance) P-C4' energy: -59.297 flat angles C4'-P-C4' energy: -48.793 flat angles P-C4'-P energy: -40.521 tors. eta vs tors. theta energy: -62.970 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -766.536501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.536501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.852191 (E_RNA) where: Base-Base interactions energy: -506.959 where: short stacking energy: -202.750 Base-Backbone interact. energy: -1.833 local terms energy: -259.060206 where: bonds (distance) C4'-P energy: -52.748 bonds (distance) P-C4' energy: -46.966 flat angles C4'-P-C4' energy: -62.076 flat angles P-C4'-P energy: -45.307 tors. eta vs tors. theta energy: -51.963 Dist. restrs. and SS energy: 1.316 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -1089.090130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.090130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.551612 (E_RNA) where: Base-Base interactions energy: -745.608 where: short stacking energy: -327.684 Base-Backbone interact. energy: -2.203 local terms energy: -341.740298 where: bonds (distance) C4'-P energy: -66.561 bonds (distance) P-C4' energy: -65.888 flat angles C4'-P-C4' energy: -65.052 flat angles P-C4'-P energy: -47.085 tors. eta vs tors. theta energy: -97.155 Dist. restrs. and SS energy: 0.461 (S_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: 321 Temperature: 0.950000 Total energy: -1056.080774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.080774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.536814 (E_RNA) where: Base-Base interactions energy: -720.706 where: short stacking energy: -299.977 Base-Backbone interact. energy: -1.055 local terms energy: -335.776137 where: bonds (distance) C4'-P energy: -66.855 bonds (distance) P-C4' energy: -57.341 flat angles C4'-P-C4' energy: -74.805 flat angles P-C4'-P energy: -51.010 tors. eta vs tors. theta energy: -85.765 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -1006.749805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.749805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.941291 (E_RNA) where: Base-Base interactions energy: -689.449 where: short stacking energy: -282.683 Base-Backbone interact. energy: -1.267 local terms energy: -317.224990 where: bonds (distance) C4'-P energy: -52.903 bonds (distance) P-C4' energy: -56.359 flat angles C4'-P-C4' energy: -69.971 flat angles P-C4'-P energy: -50.164 tors. eta vs tors. theta energy: -87.828 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -1009.795977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.795977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.329484 (E_RNA) where: Base-Base interactions energy: -682.410 where: short stacking energy: -296.820 Base-Backbone interact. energy: 1.078 local terms energy: -328.997754 where: bonds (distance) C4'-P energy: -59.476 bonds (distance) P-C4' energy: -64.759 flat angles C4'-P-C4' energy: -70.127 flat angles P-C4'-P energy: -46.217 tors. eta vs tors. theta energy: -88.420 Dist. restrs. and SS energy: 0.534 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -972.730267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.730267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.934105 (E_RNA) where: Base-Base interactions energy: -681.496 where: short stacking energy: -275.023 Base-Backbone interact. energy: -1.472 local terms energy: -290.967014 where: bonds (distance) C4'-P energy: -53.316 bonds (distance) P-C4' energy: -55.839 flat angles C4'-P-C4' energy: -58.919 flat angles P-C4'-P energy: -45.150 tors. eta vs tors. theta energy: -77.743 Dist. restrs. and SS energy: 1.204 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -901.217983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.217983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.672822 (E_RNA) where: Base-Base interactions energy: -605.525 where: short stacking energy: -246.579 Base-Backbone interact. energy: -1.268 local terms energy: -295.879973 where: bonds (distance) C4'-P energy: -55.112 bonds (distance) P-C4' energy: -55.779 flat angles C4'-P-C4' energy: -67.360 flat angles P-C4'-P energy: -45.660 tors. eta vs tors. theta energy: -71.969 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -893.855484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.855484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.023555 (E_RNA) where: Base-Base interactions energy: -589.915 where: short stacking energy: -251.034 Base-Backbone interact. energy: -1.370 local terms energy: -303.738782 where: bonds (distance) C4'-P energy: -43.370 bonds (distance) P-C4' energy: -58.314 flat angles C4'-P-C4' energy: -65.886 flat angles P-C4'-P energy: -54.972 tors. eta vs tors. theta energy: -81.198 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -794.302890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.302890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.842281 (E_RNA) where: Base-Base interactions energy: -533.131 where: short stacking energy: -213.364 Base-Backbone interact. energy: -0.421 local terms energy: -263.290854 where: bonds (distance) C4'-P energy: -54.583 bonds (distance) P-C4' energy: -49.618 flat angles C4'-P-C4' energy: -49.864 flat angles P-C4'-P energy: -41.982 tors. eta vs tors. theta energy: -67.244 Dist. restrs. and SS energy: 2.539 (S_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: 321 Temperature: 1.300000 Total energy: -802.316684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.316684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.082089 (E_RNA) where: Base-Base interactions energy: -553.460 where: short stacking energy: -231.772 Base-Backbone interact. energy: -0.803 local terms energy: -248.818609 where: bonds (distance) C4'-P energy: -45.863 bonds (distance) P-C4' energy: -51.649 flat angles C4'-P-C4' energy: -56.447 flat angles P-C4'-P energy: -40.494 tors. eta vs tors. theta energy: -54.366 Dist. restrs. and SS energy: 0.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -752.149280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.149280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.166326 (E_RNA) where: Base-Base interactions energy: -511.434 where: short stacking energy: -208.042 Base-Backbone interact. energy: -1.285 local terms energy: -241.447635 where: bonds (distance) C4'-P energy: -39.642 bonds (distance) P-C4' energy: -62.038 flat angles C4'-P-C4' energy: -61.938 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -53.322 Dist. restrs. and SS energy: 2.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -1120.010028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.010028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.455599 (E_RNA) where: Base-Base interactions energy: -764.376 where: short stacking energy: -332.714 Base-Backbone interact. energy: -1.787 local terms energy: -355.292896 where: bonds (distance) C4'-P energy: -62.811 bonds (distance) P-C4' energy: -61.577 flat angles C4'-P-C4' energy: -77.958 flat angles P-C4'-P energy: -50.891 tors. eta vs tors. theta energy: -102.057 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -1061.459536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.459536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.483270 (E_RNA) where: Base-Base interactions energy: -736.744 where: short stacking energy: -313.704 Base-Backbone interact. energy: -0.105 local terms energy: -326.633852 where: bonds (distance) C4'-P energy: -54.446 bonds (distance) P-C4' energy: -62.669 flat angles C4'-P-C4' energy: -66.017 flat angles P-C4'-P energy: -48.482 tors. eta vs tors. theta energy: -95.021 Dist. restrs. and SS energy: 2.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -1042.222453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.222453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.335127 (E_RNA) where: Base-Base interactions energy: -715.525 where: short stacking energy: -286.838 Base-Backbone interact. energy: -0.958 local terms energy: -326.851742 where: bonds (distance) C4'-P energy: -60.194 bonds (distance) P-C4' energy: -56.361 flat angles C4'-P-C4' energy: -73.962 flat angles P-C4'-P energy: -46.033 tors. eta vs tors. theta energy: -90.302 Dist. restrs. and SS energy: 1.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -1002.391701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.391701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.598573 (E_RNA) where: Base-Base interactions energy: -689.095 where: short stacking energy: -277.947 Base-Backbone interact. energy: -1.280 local terms energy: -313.223876 where: bonds (distance) C4'-P energy: -57.976 bonds (distance) P-C4' energy: -60.546 flat angles C4'-P-C4' energy: -69.073 flat angles P-C4'-P energy: -41.823 tors. eta vs tors. theta energy: -83.806 Dist. restrs. and SS energy: 1.207 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -979.225271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.225271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.265180 (E_RNA) where: Base-Base interactions energy: -677.012 where: short stacking energy: -283.485 Base-Backbone interact. energy: 0.751 local terms energy: -304.003815 where: bonds (distance) C4'-P energy: -56.956 bonds (distance) P-C4' energy: -53.776 flat angles C4'-P-C4' energy: -63.167 flat angles P-C4'-P energy: -42.913 tors. eta vs tors. theta energy: -87.191 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -893.805680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.805680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.542724 (E_RNA) where: Base-Base interactions energy: -617.748 where: short stacking energy: -248.646 Base-Backbone interact. energy: -0.454 local terms energy: -276.340592 where: bonds (distance) C4'-P energy: -50.093 bonds (distance) P-C4' energy: -46.363 flat angles C4'-P-C4' energy: -65.160 flat angles P-C4'-P energy: -39.489 tors. eta vs tors. theta energy: -75.236 Dist. restrs. and SS energy: 0.737 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -886.282842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.282842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.433077 (E_RNA) where: Base-Base interactions energy: -612.984 where: short stacking energy: -261.679 Base-Backbone interact. energy: -0.596 local terms energy: -273.853103 where: bonds (distance) C4'-P energy: -43.207 bonds (distance) P-C4' energy: -53.259 flat angles C4'-P-C4' energy: -60.040 flat angles P-C4'-P energy: -40.892 tors. eta vs tors. theta energy: -76.454 Dist. restrs. and SS energy: 1.150 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -834.815585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.815585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.335557 (E_RNA) where: Base-Base interactions energy: -579.533 where: short stacking energy: -230.342 Base-Backbone interact. energy: -0.853 local terms energy: -256.949158 where: bonds (distance) C4'-P energy: -63.301 bonds (distance) P-C4' energy: -45.376 flat angles C4'-P-C4' energy: -60.003 flat angles P-C4'-P energy: -32.172 tors. eta vs tors. theta energy: -56.097 Dist. restrs. and SS energy: 2.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -761.087770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.087770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.544081 (E_RNA) where: Base-Base interactions energy: -517.242 where: short stacking energy: -215.571 Base-Backbone interact. energy: 2.149 local terms energy: -247.451518 where: bonds (distance) C4'-P energy: -54.453 bonds (distance) P-C4' energy: -54.197 flat angles C4'-P-C4' energy: -53.317 flat angles P-C4'-P energy: -33.809 tors. eta vs tors. theta energy: -51.675 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -736.217347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.217347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.542490 (E_RNA) where: Base-Base interactions energy: -500.422 where: short stacking energy: -198.706 Base-Backbone interact. energy: -1.918 local terms energy: -235.202120 where: bonds (distance) C4'-P energy: -42.944 bonds (distance) P-C4' energy: -48.917 flat angles C4'-P-C4' energy: -48.802 flat angles P-C4'-P energy: -43.331 tors. eta vs tors. theta energy: -51.207 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -1104.578447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.578447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.579466 (E_RNA) where: Base-Base interactions energy: -760.164 where: short stacking energy: -331.980 Base-Backbone interact. energy: -1.588 local terms energy: -343.827348 where: bonds (distance) C4'-P energy: -59.782 bonds (distance) P-C4' energy: -63.632 flat angles C4'-P-C4' energy: -71.574 flat angles P-C4'-P energy: -52.047 tors. eta vs tors. theta energy: -96.792 Dist. restrs. and SS energy: 1.001 (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: 1 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -1057.543724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.543724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.667982 (E_RNA) where: Base-Base interactions energy: -725.491 where: short stacking energy: -301.084 Base-Backbone interact. energy: -0.705 local terms energy: -332.472349 where: bonds (distance) C4'-P energy: -60.923 bonds (distance) P-C4' energy: -53.959 flat angles C4'-P-C4' energy: -73.293 flat angles P-C4'-P energy: -43.386 tors. eta vs tors. theta energy: -100.912 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -1047.020130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.020130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.631423 (E_RNA) where: Base-Base interactions energy: -722.527 where: short stacking energy: -302.324 Base-Backbone interact. energy: -1.229 local terms energy: -323.875284 where: bonds (distance) C4'-P energy: -52.561 bonds (distance) P-C4' energy: -57.248 flat angles C4'-P-C4' energy: -70.067 flat angles P-C4'-P energy: -49.899 tors. eta vs tors. theta energy: -94.100 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -1030.118017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.118017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.020700 (E_RNA) where: Base-Base interactions energy: -696.286 where: short stacking energy: -283.064 Base-Backbone interact. energy: -1.996 local terms energy: -333.739197 where: bonds (distance) C4'-P energy: -62.190 bonds (distance) P-C4' energy: -64.628 flat angles C4'-P-C4' energy: -67.642 flat angles P-C4'-P energy: -47.580 tors. eta vs tors. theta energy: -91.699 Dist. restrs. and SS energy: 1.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -969.744813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.744813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.174321 (E_RNA) where: Base-Base interactions energy: -664.660 where: short stacking energy: -291.081 Base-Backbone interact. energy: -0.612 local terms energy: -304.902948 where: bonds (distance) C4'-P energy: -56.528 bonds (distance) P-C4' energy: -55.366 flat angles C4'-P-C4' energy: -70.191 flat angles P-C4'-P energy: -35.429 tors. eta vs tors. theta energy: -87.389 Dist. restrs. and SS energy: 0.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -887.902309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.902309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.095622 (E_RNA) where: Base-Base interactions energy: -596.563 where: short stacking energy: -246.146 Base-Backbone interact. energy: 0.718 local terms energy: -293.250493 where: bonds (distance) C4'-P energy: -53.725 bonds (distance) P-C4' energy: -62.980 flat angles C4'-P-C4' energy: -65.215 flat angles P-C4'-P energy: -41.892 tors. eta vs tors. theta energy: -69.438 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -860.583792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.583792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.203064 (E_RNA) where: Base-Base interactions energy: -574.254 where: short stacking energy: -230.941 Base-Backbone interact. energy: -0.064 local terms energy: -287.884637 where: bonds (distance) C4'-P energy: -58.063 bonds (distance) P-C4' energy: -46.223 flat angles C4'-P-C4' energy: -62.391 flat angles P-C4'-P energy: -46.895 tors. eta vs tors. theta energy: -74.313 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -790.839551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.839551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.867218 (E_RNA) where: Base-Base interactions energy: -547.294 where: short stacking energy: -205.981 Base-Backbone interact. energy: 1.861 local terms energy: -246.434501 where: bonds (distance) C4'-P energy: -50.478 bonds (distance) P-C4' energy: -52.503 flat angles C4'-P-C4' energy: -63.698 flat angles P-C4'-P energy: -28.457 tors. eta vs tors. theta energy: -51.299 Dist. restrs. and SS energy: 1.028 (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: 5 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -751.044630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.044630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.181224 (E_RNA) where: Base-Base interactions energy: -494.037 where: short stacking energy: -194.274 Base-Backbone interact. energy: 1.435 local terms energy: -259.579698 where: bonds (distance) C4'-P energy: -47.871 bonds (distance) P-C4' energy: -62.234 flat angles C4'-P-C4' energy: -58.991 flat angles P-C4'-P energy: -35.126 tors. eta vs tors. theta energy: -55.358 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -758.916955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.916955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.044605 (E_RNA) where: Base-Base interactions energy: -524.286 where: short stacking energy: -210.533 Base-Backbone interact. energy: 2.479 local terms energy: -238.237222 where: bonds (distance) C4'-P energy: -49.651 bonds (distance) P-C4' energy: -49.108 flat angles C4'-P-C4' energy: -51.904 flat angles P-C4'-P energy: -34.736 tors. eta vs tors. theta energy: -52.839 Dist. restrs. and SS energy: 1.128 (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: 9 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -1111.117118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.117118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.092975 (E_RNA) where: Base-Base interactions energy: -770.759 where: short stacking energy: -315.425 Base-Backbone interact. energy: -0.674 local terms energy: -340.660167 where: bonds (distance) C4'-P energy: -60.775 bonds (distance) P-C4' energy: -62.492 flat angles C4'-P-C4' energy: -74.867 flat angles P-C4'-P energy: -48.599 tors. eta vs tors. theta energy: -93.927 Dist. restrs. and SS energy: 0.976 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -1064.017337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.017337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.427582 (E_RNA) where: Base-Base interactions energy: -735.953 where: short stacking energy: -300.973 Base-Backbone interact. energy: -1.252 local terms energy: -328.222160 where: bonds (distance) C4'-P energy: -64.434 bonds (distance) P-C4' energy: -66.209 flat angles C4'-P-C4' energy: -57.670 flat angles P-C4'-P energy: -45.473 tors. eta vs tors. theta energy: -94.436 Dist. restrs. and SS energy: 1.410 (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: 324 Temperature: 1.000000 Total energy: -1025.217234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.217234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.941152 (E_RNA) where: Base-Base interactions energy: -692.098 where: short stacking energy: -288.480 Base-Backbone interact. energy: -2.378 local terms energy: -331.465768 where: bonds (distance) C4'-P energy: -54.056 bonds (distance) P-C4' energy: -66.950 flat angles C4'-P-C4' energy: -70.621 flat angles P-C4'-P energy: -51.131 tors. eta vs tors. theta energy: -88.708 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -994.040157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.040157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.531027 (E_RNA) where: Base-Base interactions energy: -682.657 where: short stacking energy: -281.154 Base-Backbone interact. energy: -0.748 local terms energy: -312.125879 where: bonds (distance) C4'-P energy: -58.377 bonds (distance) P-C4' energy: -59.091 flat angles C4'-P-C4' energy: -64.572 flat angles P-C4'-P energy: -44.016 tors. eta vs tors. theta energy: -86.070 Dist. restrs. and SS energy: 1.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -937.166180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.166180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.992777 (E_RNA) where: Base-Base interactions energy: -635.674 where: short stacking energy: -258.680 Base-Backbone interact. energy: -1.435 local terms energy: -300.884283 where: bonds (distance) C4'-P energy: -57.624 bonds (distance) P-C4' energy: -54.356 flat angles C4'-P-C4' energy: -72.244 flat angles P-C4'-P energy: -35.257 tors. eta vs tors. theta energy: -81.403 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -941.333416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.333416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.875861 (E_RNA) where: Base-Base interactions energy: -651.058 where: short stacking energy: -274.471 Base-Backbone interact. energy: 5.862 local terms energy: -296.679695 where: bonds (distance) C4'-P energy: -55.262 bonds (distance) P-C4' energy: -61.166 flat angles C4'-P-C4' energy: -59.632 flat angles P-C4'-P energy: -33.086 tors. eta vs tors. theta energy: -87.534 Dist. restrs. and SS energy: 0.542 (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: 8 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -836.990768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.990768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.831143 (E_RNA) where: Base-Base interactions energy: -572.546 where: short stacking energy: -237.828 Base-Backbone interact. energy: -0.925 local terms energy: -265.360880 where: bonds (distance) C4'-P energy: -42.048 bonds (distance) P-C4' energy: -50.008 flat angles C4'-P-C4' energy: -60.408 flat angles P-C4'-P energy: -48.162 tors. eta vs tors. theta energy: -64.735 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -818.937345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.937345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.408337 (E_RNA) where: Base-Base interactions energy: -555.316 where: short stacking energy: -220.186 Base-Backbone interact. energy: -1.716 local terms energy: -263.376947 where: bonds (distance) C4'-P energy: -47.199 bonds (distance) P-C4' energy: -57.942 flat angles C4'-P-C4' energy: -56.111 flat angles P-C4'-P energy: -40.554 tors. eta vs tors. theta energy: -61.571 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -801.943325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.943325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.072742 (E_RNA) where: Base-Base interactions energy: -552.103 where: short stacking energy: -216.439 Base-Backbone interact. energy: -1.074 local terms energy: -249.895612 where: bonds (distance) C4'-P energy: -43.942 bonds (distance) P-C4' energy: -62.022 flat angles C4'-P-C4' energy: -57.742 flat angles P-C4'-P energy: -31.708 tors. eta vs tors. theta energy: -54.481 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -709.640034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.640034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.326868 (E_RNA) where: Base-Base interactions energy: -479.183 where: short stacking energy: -196.147 Base-Backbone interact. energy: -1.160 local terms energy: -233.983533 where: bonds (distance) C4'-P energy: -43.885 bonds (distance) P-C4' energy: -57.497 flat angles C4'-P-C4' energy: -55.684 flat angles P-C4'-P energy: -32.685 tors. eta vs tors. theta energy: -44.232 Dist. restrs. and SS energy: 4.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -1099.258264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.258264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.824990 (E_RNA) where: Base-Base interactions energy: -763.803 where: short stacking energy: -305.742 Base-Backbone interact. energy: -1.254 local terms energy: -334.768847 where: bonds (distance) C4'-P energy: -63.127 bonds (distance) P-C4' energy: -63.052 flat angles C4'-P-C4' energy: -70.361 flat angles P-C4'-P energy: -45.190 tors. eta vs tors. theta energy: -93.039 Dist. restrs. and SS energy: 0.567 (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: 1 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -1055.102837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.102837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.723241 (E_RNA) where: Base-Base interactions energy: -720.720 where: short stacking energy: -284.883 Base-Backbone interact. energy: -0.580 local terms energy: -335.424001 where: bonds (distance) C4'-P energy: -61.991 bonds (distance) P-C4' energy: -69.963 flat angles C4'-P-C4' energy: -66.294 flat angles P-C4'-P energy: -46.646 tors. eta vs tors. theta energy: -90.531 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -1049.901328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.901328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.765978 (E_RNA) where: Base-Base interactions energy: -719.260 where: short stacking energy: -308.696 Base-Backbone interact. energy: -2.817 local terms energy: -328.689746 where: bonds (distance) C4'-P energy: -50.747 bonds (distance) P-C4' energy: -63.534 flat angles C4'-P-C4' energy: -72.902 flat angles P-C4'-P energy: -46.306 tors. eta vs tors. theta energy: -95.200 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -1003.387664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.387664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.179458 (E_RNA) where: Base-Base interactions energy: -691.870 where: short stacking energy: -274.885 Base-Backbone interact. energy: -2.681 local terms energy: -309.628051 where: bonds (distance) C4'-P energy: -52.150 bonds (distance) P-C4' energy: -55.235 flat angles C4'-P-C4' energy: -65.623 flat angles P-C4'-P energy: -47.574 tors. eta vs tors. theta energy: -89.047 Dist. restrs. and SS energy: 0.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -979.773441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.773441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.494865 (E_RNA) where: Base-Base interactions energy: -685.312 where: short stacking energy: -268.395 Base-Backbone interact. energy: -2.499 local terms energy: -293.683343 where: bonds (distance) C4'-P energy: -47.838 bonds (distance) P-C4' energy: -64.824 flat angles C4'-P-C4' energy: -64.442 flat angles P-C4'-P energy: -40.304 tors. eta vs tors. theta energy: -76.276 Dist. restrs. and SS energy: 1.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -912.034042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.034042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.260683 (E_RNA) where: Base-Base interactions energy: -612.922 where: short stacking energy: -249.116 Base-Backbone interact. energy: -1.654 local terms energy: -298.684075 where: bonds (distance) C4'-P energy: -56.115 bonds (distance) P-C4' energy: -54.804 flat angles C4'-P-C4' energy: -61.975 flat angles P-C4'-P energy: -47.763 tors. eta vs tors. theta energy: -78.026 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -832.648637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.648637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.549362 (E_RNA) where: Base-Base interactions energy: -552.820 where: short stacking energy: -231.683 Base-Backbone interact. energy: -2.021 local terms energy: -278.708831 where: bonds (distance) C4'-P energy: -48.634 bonds (distance) P-C4' energy: -53.905 flat angles C4'-P-C4' energy: -66.624 flat angles P-C4'-P energy: -40.046 tors. eta vs tors. theta energy: -69.501 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -832.140737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.140737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.790364 (E_RNA) where: Base-Base interactions energy: -578.088 where: short stacking energy: -230.280 Base-Backbone interact. energy: -0.665 local terms energy: -255.037918 where: bonds (distance) C4'-P energy: -51.117 bonds (distance) P-C4' energy: -44.613 flat angles C4'-P-C4' energy: -48.659 flat angles P-C4'-P energy: -40.415 tors. eta vs tors. theta energy: -70.234 Dist. restrs. and SS energy: 1.650 (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: 6 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -797.328138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.328138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.159837 (E_RNA) where: Base-Base interactions energy: -532.706 where: short stacking energy: -215.822 Base-Backbone interact. energy: -1.146 local terms energy: -265.308703 where: bonds (distance) C4'-P energy: -57.641 bonds (distance) P-C4' energy: -54.032 flat angles C4'-P-C4' energy: -58.885 flat angles P-C4'-P energy: -28.876 tors. eta vs tors. theta energy: -65.875 Dist. restrs. and SS energy: 1.832 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -758.506937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.506937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.317322 (E_RNA) where: Base-Base interactions energy: -507.492 where: short stacking energy: -221.877 Base-Backbone interact. energy: -0.268 local terms energy: -252.556964 where: bonds (distance) C4'-P energy: -53.872 bonds (distance) P-C4' energy: -47.366 flat angles C4'-P-C4' energy: -55.206 flat angles P-C4'-P energy: -31.145 tors. eta vs tors. theta energy: -64.968 Dist. restrs. and SS energy: 1.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -1096.884505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.884505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.722664 (E_RNA) where: Base-Base interactions energy: -752.845 where: short stacking energy: -306.432 Base-Backbone interact. energy: -0.266 local terms energy: -345.612287 where: bonds (distance) C4'-P energy: -65.803 bonds (distance) P-C4' energy: -59.507 flat angles C4'-P-C4' energy: -69.625 flat angles P-C4'-P energy: -54.113 tors. eta vs tors. theta energy: -96.563 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -1060.930289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.930289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.880458 (E_RNA) where: Base-Base interactions energy: -726.054 where: short stacking energy: -292.915 Base-Backbone interact. energy: -1.024 local terms energy: -335.803056 where: bonds (distance) C4'-P energy: -62.253 bonds (distance) P-C4' energy: -70.314 flat angles C4'-P-C4' energy: -67.490 flat angles P-C4'-P energy: -48.090 tors. eta vs tors. theta energy: -87.655 Dist. restrs. and SS energy: 1.950 (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: 326 Temperature: 1.000000 Total energy: -1004.569225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.569225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.948695 (E_RNA) where: Base-Base interactions energy: -679.421 where: short stacking energy: -279.217 Base-Backbone interact. energy: -3.186 local terms energy: -322.342019 where: bonds (distance) C4'-P energy: -63.965 bonds (distance) P-C4' energy: -64.263 flat angles C4'-P-C4' energy: -64.335 flat angles P-C4'-P energy: -47.526 tors. eta vs tors. theta energy: -82.253 Dist. restrs. and SS energy: 0.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -1028.273567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.273567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.984634 (E_RNA) where: Base-Base interactions energy: -723.827 where: short stacking energy: -302.669 Base-Backbone interact. energy: -0.847 local terms energy: -305.310932 where: bonds (distance) C4'-P energy: -48.361 bonds (distance) P-C4' energy: -56.285 flat angles C4'-P-C4' energy: -62.234 flat angles P-C4'-P energy: -47.156 tors. eta vs tors. theta energy: -91.275 Dist. restrs. and SS energy: 1.711 (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: 4 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -994.030837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.030837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.876886 (E_RNA) where: Base-Base interactions energy: -681.201 where: short stacking energy: -290.696 Base-Backbone interact. energy: -1.006 local terms energy: -312.669453 where: bonds (distance) C4'-P energy: -60.197 bonds (distance) P-C4' energy: -52.847 flat angles C4'-P-C4' energy: -64.883 flat angles P-C4'-P energy: -48.214 tors. eta vs tors. theta energy: -86.528 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -886.239454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.239454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.245722 (E_RNA) where: Base-Base interactions energy: -604.244 where: short stacking energy: -255.009 Base-Backbone interact. energy: 0.510 local terms energy: -284.511518 where: bonds (distance) C4'-P energy: -52.361 bonds (distance) P-C4' energy: -55.866 flat angles C4'-P-C4' energy: -68.731 flat angles P-C4'-P energy: -39.072 tors. eta vs tors. theta energy: -68.482 Dist. restrs. and SS energy: 2.006 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -846.409845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.409845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.557359 (E_RNA) where: Base-Base interactions energy: -564.560 where: short stacking energy: -235.750 Base-Backbone interact. energy: -1.443 local terms energy: -281.554653 where: bonds (distance) C4'-P energy: -57.550 bonds (distance) P-C4' energy: -51.211 flat angles C4'-P-C4' energy: -60.910 flat angles P-C4'-P energy: -43.162 tors. eta vs tors. theta energy: -68.722 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -816.700756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.700756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.757648 (E_RNA) where: Base-Base interactions energy: -560.340 where: short stacking energy: -219.425 Base-Backbone interact. energy: -0.568 local terms energy: -256.849209 where: bonds (distance) C4'-P energy: -37.115 bonds (distance) P-C4' energy: -48.300 flat angles C4'-P-C4' energy: -58.075 flat angles P-C4'-P energy: -46.990 tors. eta vs tors. theta energy: -66.369 Dist. restrs. and SS energy: 1.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -807.826665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.826665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.430459 (E_RNA) where: Base-Base interactions energy: -566.286 where: short stacking energy: -220.819 Base-Backbone interact. energy: -0.796 local terms energy: -241.348241 where: bonds (distance) C4'-P energy: -48.165 bonds (distance) P-C4' energy: -43.502 flat angles C4'-P-C4' energy: -53.666 flat angles P-C4'-P energy: -33.890 tors. eta vs tors. theta energy: -62.124 Dist. restrs. and SS energy: 0.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -733.124535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.124535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.798777 (E_RNA) where: Base-Base interactions energy: -520.013 where: short stacking energy: -199.793 Base-Backbone interact. energy: -0.926 local terms energy: -214.859986 where: bonds (distance) C4'-P energy: -32.729 bonds (distance) P-C4' energy: -59.559 flat angles C4'-P-C4' energy: -47.398 flat angles P-C4'-P energy: -20.023 tors. eta vs tors. theta energy: -55.150 Dist. restrs. and SS energy: 2.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -1099.141044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.141044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.333530 (E_RNA) where: Base-Base interactions energy: -751.987 where: short stacking energy: -305.080 Base-Backbone interact. energy: -1.304 local terms energy: -347.042470 where: bonds (distance) C4'-P energy: -64.086 bonds (distance) P-C4' energy: -71.349 flat angles C4'-P-C4' energy: -67.868 flat angles P-C4'-P energy: -47.875 tors. eta vs tors. theta energy: -95.865 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -1066.385336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.385336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.703007 (E_RNA) where: Base-Base interactions energy: -731.454 where: short stacking energy: -298.889 Base-Backbone interact. energy: -2.641 local terms energy: -334.607997 where: bonds (distance) C4'-P energy: -63.815 bonds (distance) P-C4' energy: -61.483 flat angles C4'-P-C4' energy: -64.573 flat angles P-C4'-P energy: -47.642 tors. eta vs tors. theta energy: -97.095 Dist. restrs. and SS energy: 2.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -1021.044163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.044163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.986771 (E_RNA) where: Base-Base interactions energy: -699.954 where: short stacking energy: -297.324 Base-Backbone interact. energy: -1.460 local terms energy: -320.572580 where: bonds (distance) C4'-P energy: -54.306 bonds (distance) P-C4' energy: -62.918 flat angles C4'-P-C4' energy: -66.896 flat angles P-C4'-P energy: -45.557 tors. eta vs tors. theta energy: -90.896 Dist. restrs. and SS energy: 0.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -995.009767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.009767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.410289 (E_RNA) where: Base-Base interactions energy: -684.709 where: short stacking energy: -286.072 Base-Backbone interact. energy: -0.618 local terms energy: -311.083249 where: bonds (distance) C4'-P energy: -52.984 bonds (distance) P-C4' energy: -59.618 flat angles C4'-P-C4' energy: -66.904 flat angles P-C4'-P energy: -42.632 tors. eta vs tors. theta energy: -88.947 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -1006.877490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.877490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.257565 (E_RNA) where: Base-Base interactions energy: -675.763 where: short stacking energy: -269.606 Base-Backbone interact. energy: -1.577 local terms energy: -330.917247 where: bonds (distance) C4'-P energy: -62.806 bonds (distance) P-C4' energy: -56.544 flat angles C4'-P-C4' energy: -76.364 flat angles P-C4'-P energy: -42.398 tors. eta vs tors. theta energy: -92.805 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -935.025196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.025196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.908041 (E_RNA) where: Base-Base interactions energy: -654.776 where: short stacking energy: -270.087 Base-Backbone interact. energy: 0.466 local terms energy: -281.597414 where: bonds (distance) C4'-P energy: -56.254 bonds (distance) P-C4' energy: -44.978 flat angles C4'-P-C4' energy: -65.528 flat angles P-C4'-P energy: -33.678 tors. eta vs tors. theta energy: -81.159 Dist. restrs. and SS energy: 0.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -827.142507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.142507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.353230 (E_RNA) where: Base-Base interactions energy: -539.392 where: short stacking energy: -226.810 Base-Backbone interact. energy: -2.003 local terms energy: -286.958136 where: bonds (distance) C4'-P energy: -65.971 bonds (distance) P-C4' energy: -59.191 flat angles C4'-P-C4' energy: -54.808 flat angles P-C4'-P energy: -36.143 tors. eta vs tors. theta energy: -70.845 Dist. restrs. and SS energy: 1.211 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -787.693580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.693580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.693012 (E_RNA) where: Base-Base interactions energy: -533.239 where: short stacking energy: -210.977 Base-Backbone interact. energy: 2.640 local terms energy: -258.093654 where: bonds (distance) C4'-P energy: -50.783 bonds (distance) P-C4' energy: -56.658 flat angles C4'-P-C4' energy: -55.073 flat angles P-C4'-P energy: -40.591 tors. eta vs tors. theta energy: -54.988 Dist. restrs. and SS energy: 0.999 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -755.428048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.428048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.815045 (E_RNA) where: Base-Base interactions energy: -513.566 where: short stacking energy: -200.928 Base-Backbone interact. energy: -0.889 local terms energy: -241.360605 where: bonds (distance) C4'-P energy: -55.744 bonds (distance) P-C4' energy: -51.826 flat angles C4'-P-C4' energy: -59.710 flat angles P-C4'-P energy: -25.974 tors. eta vs tors. theta energy: -48.106 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -733.679974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.679974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.839571 (E_RNA) where: Base-Base interactions energy: -494.324 where: short stacking energy: -200.548 Base-Backbone interact. energy: 0.379 local terms energy: -241.894199 where: bonds (distance) C4'-P energy: -58.200 bonds (distance) P-C4' energy: -51.829 flat angles C4'-P-C4' energy: -52.061 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -54.977 Dist. restrs. and SS energy: 2.160 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -1107.816772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.816772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.702974 (E_RNA) where: Base-Base interactions energy: -768.385 where: short stacking energy: -317.456 Base-Backbone interact. energy: 0.862 local terms energy: -342.180108 where: bonds (distance) C4'-P energy: -62.946 bonds (distance) P-C4' energy: -67.635 flat angles C4'-P-C4' energy: -65.134 flat angles P-C4'-P energy: -49.751 tors. eta vs tors. theta energy: -96.714 Dist. restrs. and SS energy: 1.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -1097.340300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.340300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.128652 (E_RNA) where: Base-Base interactions energy: -759.471 where: short stacking energy: -314.133 Base-Backbone interact. energy: -1.994 local terms energy: -336.663322 where: bonds (distance) C4'-P energy: -63.769 bonds (distance) P-C4' energy: -62.598 flat angles C4'-P-C4' energy: -73.473 flat angles P-C4'-P energy: -42.922 tors. eta vs tors. theta energy: -93.900 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -1038.752861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.752861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.453185 (E_RNA) where: Base-Base interactions energy: -722.959 where: short stacking energy: -309.104 Base-Backbone interact. energy: -0.689 local terms energy: -315.804615 where: bonds (distance) C4'-P energy: -47.782 bonds (distance) P-C4' energy: -58.181 flat angles C4'-P-C4' energy: -65.913 flat angles P-C4'-P energy: -47.051 tors. eta vs tors. theta energy: -96.878 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -984.049310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.049310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.192543 (E_RNA) where: Base-Base interactions energy: -651.865 where: short stacking energy: -271.626 Base-Backbone interact. energy: -1.749 local terms energy: -331.579299 where: bonds (distance) C4'-P energy: -62.919 bonds (distance) P-C4' energy: -66.370 flat angles C4'-P-C4' energy: -68.484 flat angles P-C4'-P energy: -47.236 tors. eta vs tors. theta energy: -86.570 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -980.312317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.312317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.360216 (E_RNA) where: Base-Base interactions energy: -692.593 where: short stacking energy: -286.589 Base-Backbone interact. energy: -1.573 local terms energy: -288.193883 where: bonds (distance) C4'-P energy: -52.395 bonds (distance) P-C4' energy: -53.699 flat angles C4'-P-C4' energy: -70.428 flat angles P-C4'-P energy: -39.606 tors. eta vs tors. theta energy: -72.065 Dist. restrs. and SS energy: 2.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -922.552986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.552986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.831684 (E_RNA) where: Base-Base interactions energy: -637.104 where: short stacking energy: -271.482 Base-Backbone interact. energy: 3.500 local terms energy: -289.227212 where: bonds (distance) C4'-P energy: -44.880 bonds (distance) P-C4' energy: -53.769 flat angles C4'-P-C4' energy: -66.078 flat angles P-C4'-P energy: -45.329 tors. eta vs tors. theta energy: -79.172 Dist. restrs. and SS energy: 0.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -870.218902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.218902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.159489 (E_RNA) where: Base-Base interactions energy: -605.202 where: short stacking energy: -229.253 Base-Backbone interact. energy: -1.220 local terms energy: -264.737491 where: bonds (distance) C4'-P energy: -59.315 bonds (distance) P-C4' energy: -47.067 flat angles C4'-P-C4' energy: -55.248 flat angles P-C4'-P energy: -36.142 tors. eta vs tors. theta energy: -66.966 Dist. restrs. and SS energy: 0.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -826.362124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.362124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.984429 (E_RNA) where: Base-Base interactions energy: -561.687 where: short stacking energy: -235.458 Base-Backbone interact. energy: -0.335 local terms energy: -266.962274 where: bonds (distance) C4'-P energy: -50.145 bonds (distance) P-C4' energy: -46.089 flat angles C4'-P-C4' energy: -64.826 flat angles P-C4'-P energy: -44.593 tors. eta vs tors. theta energy: -61.310 Dist. restrs. and SS energy: 2.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -725.601072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.601072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.931035 (E_RNA) where: Base-Base interactions energy: -494.495 where: short stacking energy: -203.065 Base-Backbone interact. energy: -1.228 local terms energy: -231.207948 where: bonds (distance) C4'-P energy: -43.708 bonds (distance) P-C4' energy: -59.687 flat angles C4'-P-C4' energy: -50.679 flat angles P-C4'-P energy: -30.916 tors. eta vs tors. theta energy: -46.217 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -715.324674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.324674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.939707 (E_RNA) where: Base-Base interactions energy: -463.527 where: short stacking energy: -192.263 Base-Backbone interact. energy: -2.870 local terms energy: -250.542272 where: bonds (distance) C4'-P energy: -53.061 bonds (distance) P-C4' energy: -53.143 flat angles C4'-P-C4' energy: -62.620 flat angles P-C4'-P energy: -37.390 tors. eta vs tors. theta energy: -44.327 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -1095.384939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.384939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.610530 (E_RNA) where: Base-Base interactions energy: -747.932 where: short stacking energy: -329.303 Base-Backbone interact. energy: -1.873 local terms energy: -346.805438 where: bonds (distance) C4'-P energy: -64.050 bonds (distance) P-C4' energy: -63.002 flat angles C4'-P-C4' energy: -74.663 flat angles P-C4'-P energy: -48.363 tors. eta vs tors. theta energy: -96.727 Dist. restrs. and SS energy: 1.226 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -1045.641006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.641006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.818570 (E_RNA) where: Base-Base interactions energy: -702.494 where: short stacking energy: -305.537 Base-Backbone interact. energy: 1.533 local terms energy: -345.857605 where: bonds (distance) C4'-P energy: -66.004 bonds (distance) P-C4' energy: -65.610 flat angles C4'-P-C4' energy: -74.886 flat angles P-C4'-P energy: -45.667 tors. eta vs tors. theta energy: -93.690 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -1043.926799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.926799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.414767 (E_RNA) where: Base-Base interactions energy: -723.410 where: short stacking energy: -290.061 Base-Backbone interact. energy: -1.468 local terms energy: -319.536752 where: bonds (distance) C4'-P energy: -61.681 bonds (distance) P-C4' energy: -65.839 flat angles C4'-P-C4' energy: -68.126 flat angles P-C4'-P energy: -28.213 tors. eta vs tors. theta energy: -95.679 Dist. restrs. and SS energy: 0.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -1006.606005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.606005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.857318 (E_RNA) where: Base-Base interactions energy: -702.311 where: short stacking energy: -279.335 Base-Backbone interact. energy: 0.870 local terms energy: -306.416093 where: bonds (distance) C4'-P energy: -53.414 bonds (distance) P-C4' energy: -62.729 flat angles C4'-P-C4' energy: -64.125 flat angles P-C4'-P energy: -48.093 tors. eta vs tors. theta energy: -78.055 Dist. restrs. and SS energy: 1.251 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -961.211009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.211009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.022040 (E_RNA) where: Base-Base interactions energy: -636.300 where: short stacking energy: -267.976 Base-Backbone interact. energy: -0.300 local terms energy: -326.422382 where: bonds (distance) C4'-P energy: -65.041 bonds (distance) P-C4' energy: -61.043 flat angles C4'-P-C4' energy: -69.419 flat angles P-C4'-P energy: -47.281 tors. eta vs tors. theta energy: -83.639 Dist. restrs. and SS energy: 1.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -910.043914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.043914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.514347 (E_RNA) where: Base-Base interactions energy: -637.353 where: short stacking energy: -256.603 Base-Backbone interact. energy: -1.719 local terms energy: -271.442459 where: bonds (distance) C4'-P energy: -52.092 bonds (distance) P-C4' energy: -36.799 flat angles C4'-P-C4' energy: -64.421 flat angles P-C4'-P energy: -43.120 tors. eta vs tors. theta energy: -75.010 Dist. restrs. and SS energy: 0.470 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -865.862492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.862492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.593615 (E_RNA) where: Base-Base interactions energy: -593.684 where: short stacking energy: -227.699 Base-Backbone interact. energy: -0.438 local terms energy: -272.472235 where: bonds (distance) C4'-P energy: -58.081 bonds (distance) P-C4' energy: -54.290 flat angles C4'-P-C4' energy: -55.108 flat angles P-C4'-P energy: -33.791 tors. eta vs tors. theta energy: -71.203 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -824.144324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.144324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.249477 (E_RNA) where: Base-Base interactions energy: -550.310 where: short stacking energy: -229.982 Base-Backbone interact. energy: -0.285 local terms energy: -274.654877 where: bonds (distance) C4'-P energy: -57.779 bonds (distance) P-C4' energy: -49.368 flat angles C4'-P-C4' energy: -64.405 flat angles P-C4'-P energy: -39.018 tors. eta vs tors. theta energy: -64.086 Dist. restrs. and SS energy: 1.105 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -736.427960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.427960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.936326 (E_RNA) where: Base-Base interactions energy: -497.348 where: short stacking energy: -203.571 Base-Backbone interact. energy: 0.748 local terms energy: -240.336250 where: bonds (distance) C4'-P energy: -44.613 bonds (distance) P-C4' energy: -62.450 flat angles C4'-P-C4' energy: -52.166 flat angles P-C4'-P energy: -31.764 tors. eta vs tors. theta energy: -49.344 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -724.140004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.140004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.472764 (E_RNA) where: Base-Base interactions energy: -467.904 where: short stacking energy: -182.888 Base-Backbone interact. energy: -1.687 local terms energy: -257.880841 where: bonds (distance) C4'-P energy: -58.848 bonds (distance) P-C4' energy: -49.110 flat angles C4'-P-C4' energy: -56.766 flat angles P-C4'-P energy: -44.207 tors. eta vs tors. theta energy: -48.949 Dist. restrs. and SS energy: 3.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -1081.425265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.425265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.212157 (E_RNA) where: Base-Base interactions energy: -750.740 where: short stacking energy: -309.955 Base-Backbone interact. energy: -1.409 local terms energy: -330.063826 where: bonds (distance) C4'-P energy: -63.999 bonds (distance) P-C4' energy: -66.460 flat angles C4'-P-C4' energy: -63.170 flat angles P-C4'-P energy: -42.898 tors. eta vs tors. theta energy: -93.537 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -1063.613379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.613379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.233782 (E_RNA) where: Base-Base interactions energy: -736.749 where: short stacking energy: -313.796 Base-Backbone interact. energy: 1.912 local terms energy: -330.396980 where: bonds (distance) C4'-P energy: -57.337 bonds (distance) P-C4' energy: -68.443 flat angles C4'-P-C4' energy: -69.906 flat angles P-C4'-P energy: -37.653 tors. eta vs tors. theta energy: -97.058 Dist. restrs. and SS energy: 1.620 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -1045.832995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.832995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.209146 (E_RNA) where: Base-Base interactions energy: -726.368 where: short stacking energy: -298.628 Base-Backbone interact. energy: 0.673 local terms energy: -321.515089 where: bonds (distance) C4'-P energy: -46.032 bonds (distance) P-C4' energy: -58.059 flat angles C4'-P-C4' energy: -72.790 flat angles P-C4'-P energy: -49.903 tors. eta vs tors. theta energy: -94.730 Dist. restrs. and SS energy: 1.376 (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: 4 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -1011.379205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.379205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.290751 (E_RNA) where: Base-Base interactions energy: -696.499 where: short stacking energy: -270.458 Base-Backbone interact. energy: -0.526 local terms energy: -315.265537 where: bonds (distance) C4'-P energy: -59.192 bonds (distance) P-C4' energy: -62.237 flat angles C4'-P-C4' energy: -63.146 flat angles P-C4'-P energy: -46.030 tors. eta vs tors. theta energy: -84.660 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -954.798915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.798915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.840077 (E_RNA) where: Base-Base interactions energy: -644.522 where: short stacking energy: -262.574 Base-Backbone interact. energy: -1.944 local terms energy: -309.374133 where: bonds (distance) C4'-P energy: -63.560 bonds (distance) P-C4' energy: -47.976 flat angles C4'-P-C4' energy: -67.113 flat angles P-C4'-P energy: -48.076 tors. eta vs tors. theta energy: -82.649 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -910.511740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.511740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.118150 (E_RNA) where: Base-Base interactions energy: -629.136 where: short stacking energy: -253.648 Base-Backbone interact. energy: -1.781 local terms energy: -280.201093 where: bonds (distance) C4'-P energy: -51.963 bonds (distance) P-C4' energy: -57.492 flat angles C4'-P-C4' energy: -68.709 flat angles P-C4'-P energy: -31.343 tors. eta vs tors. theta energy: -70.694 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -841.548639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.548639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.330777 (E_RNA) where: Base-Base interactions energy: -581.618 where: short stacking energy: -226.440 Base-Backbone interact. energy: -2.011 local terms energy: -258.702176 where: bonds (distance) C4'-P energy: -52.814 bonds (distance) P-C4' energy: -44.708 flat angles C4'-P-C4' energy: -64.613 flat angles P-C4'-P energy: -34.512 tors. eta vs tors. theta energy: -62.054 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -807.518631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.518631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.424983 (E_RNA) where: Base-Base interactions energy: -563.984 where: short stacking energy: -214.351 Base-Backbone interact. energy: -1.045 local terms energy: -243.396386 where: bonds (distance) C4'-P energy: -44.067 bonds (distance) P-C4' energy: -46.702 flat angles C4'-P-C4' energy: -55.298 flat angles P-C4'-P energy: -34.828 tors. eta vs tors. theta energy: -62.502 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -760.202933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.202933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.948824 (E_RNA) where: Base-Base interactions energy: -516.805 where: short stacking energy: -205.723 Base-Backbone interact. energy: -0.661 local terms energy: -244.483065 where: bonds (distance) C4'-P energy: -54.103 bonds (distance) P-C4' energy: -44.731 flat angles C4'-P-C4' energy: -57.940 flat angles P-C4'-P energy: -29.270 tors. eta vs tors. theta energy: -58.440 Dist. restrs. and SS energy: 1.746 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -733.587704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.587704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.281597 (E_RNA) where: Base-Base interactions energy: -511.834 where: short stacking energy: -204.892 Base-Backbone interact. energy: 10.164 local terms energy: -233.611599 where: bonds (distance) C4'-P energy: -60.517 bonds (distance) P-C4' energy: -52.658 flat angles C4'-P-C4' energy: -43.219 flat angles P-C4'-P energy: -31.572 tors. eta vs tors. theta energy: -45.645 Dist. restrs. and SS energy: 1.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -1088.213476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.213476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.359740 (E_RNA) where: Base-Base interactions energy: -742.501 where: short stacking energy: -306.374 Base-Backbone interact. energy: -0.642 local terms energy: -346.216165 where: bonds (distance) C4'-P energy: -66.727 bonds (distance) P-C4' energy: -62.648 flat angles C4'-P-C4' energy: -68.819 flat angles P-C4'-P energy: -54.759 tors. eta vs tors. theta energy: -93.263 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -1071.399979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.399979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.525960 (E_RNA) where: Base-Base interactions energy: -745.097 where: short stacking energy: -312.624 Base-Backbone interact. energy: 0.443 local terms energy: -327.872195 where: bonds (distance) C4'-P energy: -61.985 bonds (distance) P-C4' energy: -61.073 flat angles C4'-P-C4' energy: -66.025 flat angles P-C4'-P energy: -49.590 tors. eta vs tors. theta energy: -89.200 Dist. restrs. and SS energy: 1.126 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -1042.806682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.806682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.099962 (E_RNA) where: Base-Base interactions energy: -705.507 where: short stacking energy: -301.462 Base-Backbone interact. energy: 0.335 local terms energy: -339.928476 where: bonds (distance) C4'-P energy: -60.031 bonds (distance) P-C4' energy: -61.880 flat angles C4'-P-C4' energy: -67.020 flat angles P-C4'-P energy: -51.481 tors. eta vs tors. theta energy: -99.517 Dist. restrs. and SS energy: 2.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -982.709883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.709883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.765802 (E_RNA) where: Base-Base interactions energy: -681.950 where: short stacking energy: -270.471 Base-Backbone interact. energy: -3.540 local terms energy: -298.275946 where: bonds (distance) C4'-P energy: -51.754 bonds (distance) P-C4' energy: -58.149 flat angles C4'-P-C4' energy: -62.801 flat angles P-C4'-P energy: -43.020 tors. eta vs tors. theta energy: -82.551 Dist. restrs. and SS energy: 1.056 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -931.728323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.728323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.864871 (E_RNA) where: Base-Base interactions energy: -635.349 where: short stacking energy: -265.583 Base-Backbone interact. energy: -3.732 local terms energy: -293.783593 where: bonds (distance) C4'-P energy: -50.272 bonds (distance) P-C4' energy: -59.353 flat angles C4'-P-C4' energy: -63.550 flat angles P-C4'-P energy: -43.152 tors. eta vs tors. theta energy: -77.456 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -920.059787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.059787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.390245 (E_RNA) where: Base-Base interactions energy: -636.169 where: short stacking energy: -268.182 Base-Backbone interact. energy: -3.666 local terms energy: -281.555370 where: bonds (distance) C4'-P energy: -57.901 bonds (distance) P-C4' energy: -55.528 flat angles C4'-P-C4' energy: -62.520 flat angles P-C4'-P energy: -37.590 tors. eta vs tors. theta energy: -68.017 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -813.394509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.394509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.910289 (E_RNA) where: Base-Base interactions energy: -545.130 where: short stacking energy: -223.921 Base-Backbone interact. energy: 1.942 local terms energy: -271.722206 where: bonds (distance) C4'-P energy: -51.665 bonds (distance) P-C4' energy: -58.591 flat angles C4'-P-C4' energy: -61.660 flat angles P-C4'-P energy: -46.037 tors. eta vs tors. theta energy: -53.769 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -815.335854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.335854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.784672 (E_RNA) where: Base-Base interactions energy: -550.287 where: short stacking energy: -223.625 Base-Backbone interact. energy: -2.774 local terms energy: -262.723355 where: bonds (distance) C4'-P energy: -55.008 bonds (distance) P-C4' energy: -49.746 flat angles C4'-P-C4' energy: -57.908 flat angles P-C4'-P energy: -47.968 tors. eta vs tors. theta energy: -52.093 Dist. restrs. and SS energy: 0.449 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -782.839981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.839981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.648511 (E_RNA) where: Base-Base interactions energy: -509.277 where: short stacking energy: -201.452 Base-Backbone interact. energy: 0.723 local terms energy: -275.093801 where: bonds (distance) C4'-P energy: -55.640 bonds (distance) P-C4' energy: -48.276 flat angles C4'-P-C4' energy: -66.133 flat angles P-C4'-P energy: -43.759 tors. eta vs tors. theta energy: -61.286 Dist. restrs. and SS energy: 0.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -735.909130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.909130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.609076 (E_RNA) where: Base-Base interactions energy: -516.729 where: short stacking energy: -203.386 Base-Backbone interact. energy: 1.181 local terms energy: -221.060744 where: bonds (distance) C4'-P energy: -55.802 bonds (distance) P-C4' energy: -45.999 flat angles C4'-P-C4' energy: -40.478 flat angles P-C4'-P energy: -28.904 tors. eta vs tors. theta energy: -49.879 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -1074.460821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.460821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.866432 (E_RNA) where: Base-Base interactions energy: -730.235 where: short stacking energy: -310.728 Base-Backbone interact. energy: -1.782 local terms energy: -343.850190 where: bonds (distance) C4'-P energy: -63.174 bonds (distance) P-C4' energy: -68.829 flat angles C4'-P-C4' energy: -68.671 flat angles P-C4'-P energy: -44.198 tors. eta vs tors. theta energy: -98.979 Dist. restrs. and SS energy: 1.406 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -1061.876978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.876978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.997792 (E_RNA) where: Base-Base interactions energy: -720.772 where: short stacking energy: -297.771 Base-Backbone interact. energy: -1.855 local terms energy: -341.370873 where: bonds (distance) C4'-P energy: -68.003 bonds (distance) P-C4' energy: -58.506 flat angles C4'-P-C4' energy: -71.919 flat angles P-C4'-P energy: -52.531 tors. eta vs tors. theta energy: -90.411 Dist. restrs. and SS energy: 2.121 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -1037.962474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.962474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.510045 (E_RNA) where: Base-Base interactions energy: -702.499 where: short stacking energy: -299.060 Base-Backbone interact. energy: -0.116 local terms energy: -336.894651 where: bonds (distance) C4'-P energy: -59.352 bonds (distance) P-C4' energy: -66.188 flat angles C4'-P-C4' energy: -65.960 flat angles P-C4'-P energy: -51.181 tors. eta vs tors. theta energy: -94.214 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -1003.991959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.991959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.079043 (E_RNA) where: Base-Base interactions energy: -705.858 where: short stacking energy: -286.820 Base-Backbone interact. energy: -2.683 local terms energy: -296.537196 where: bonds (distance) C4'-P energy: -53.546 bonds (distance) P-C4' energy: -51.511 flat angles C4'-P-C4' energy: -63.094 flat angles P-C4'-P energy: -40.525 tors. eta vs tors. theta energy: -87.860 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -953.275271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.275271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.113725 (E_RNA) where: Base-Base interactions energy: -641.690 where: short stacking energy: -246.409 Base-Backbone interact. energy: 2.864 local terms energy: -316.288532 where: bonds (distance) C4'-P energy: -57.073 bonds (distance) P-C4' energy: -58.572 flat angles C4'-P-C4' energy: -70.723 flat angles P-C4'-P energy: -43.427 tors. eta vs tors. theta energy: -86.494 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -924.110030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -924.110030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.681805 (E_RNA) where: Base-Base interactions energy: -618.309 where: short stacking energy: -261.996 Base-Backbone interact. energy: -0.052 local terms energy: -306.321472 where: bonds (distance) C4'-P energy: -50.855 bonds (distance) P-C4' energy: -63.641 flat angles C4'-P-C4' energy: -66.599 flat angles P-C4'-P energy: -43.290 tors. eta vs tors. theta energy: -81.936 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -812.568699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.568699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.854109 (E_RNA) where: Base-Base interactions energy: -544.633 where: short stacking energy: -222.236 Base-Backbone interact. energy: -1.118 local terms energy: -267.102790 where: bonds (distance) C4'-P energy: -50.353 bonds (distance) P-C4' energy: -55.650 flat angles C4'-P-C4' energy: -60.824 flat angles P-C4'-P energy: -37.130 tors. eta vs tors. theta energy: -63.147 Dist. restrs. and SS energy: 0.285 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -808.566768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.566768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.310769 (E_RNA) where: Base-Base interactions energy: -554.563 where: short stacking energy: -225.141 Base-Backbone interact. energy: -1.202 local terms energy: -254.545421 where: bonds (distance) C4'-P energy: -39.056 bonds (distance) P-C4' energy: -58.396 flat angles C4'-P-C4' energy: -57.316 flat angles P-C4'-P energy: -34.990 tors. eta vs tors. theta energy: -64.787 Dist. restrs. and SS energy: 1.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -764.125989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.125989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.818220 (E_RNA) where: Base-Base interactions energy: -506.836 where: short stacking energy: -220.389 Base-Backbone interact. energy: -0.996 local terms energy: -257.986108 where: bonds (distance) C4'-P energy: -45.565 bonds (distance) P-C4' energy: -57.011 flat angles C4'-P-C4' energy: -56.369 flat angles P-C4'-P energy: -39.137 tors. eta vs tors. theta energy: -59.904 Dist. restrs. and SS energy: 1.692 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -807.679843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.679843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.435746 (E_RNA) where: Base-Base interactions energy: -556.634 where: short stacking energy: -221.051 Base-Backbone interact. energy: 1.915 local terms energy: -253.716598 where: bonds (distance) C4'-P energy: -58.449 bonds (distance) P-C4' energy: -38.131 flat angles C4'-P-C4' energy: -66.125 flat angles P-C4'-P energy: -32.655 tors. eta vs tors. theta energy: -58.356 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -1105.439177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.439177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.379294 (E_RNA) where: Base-Base interactions energy: -763.709 where: short stacking energy: -310.738 Base-Backbone interact. energy: -2.007 local terms energy: -340.663209 where: bonds (distance) C4'-P energy: -66.977 bonds (distance) P-C4' energy: -59.583 flat angles C4'-P-C4' energy: -68.819 flat angles P-C4'-P energy: -48.120 tors. eta vs tors. theta energy: -97.164 Dist. restrs. and SS energy: 0.940 (S_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: 333 Temperature: 0.950000 Total energy: -1083.417156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.417156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.704222 (E_RNA) where: Base-Base interactions energy: -727.264 where: short stacking energy: -295.077 Base-Backbone interact. energy: -1.376 local terms energy: -355.063871 where: bonds (distance) C4'-P energy: -57.522 bonds (distance) P-C4' energy: -72.135 flat angles C4'-P-C4' energy: -72.003 flat angles P-C4'-P energy: -54.069 tors. eta vs tors. theta energy: -99.334 Dist. restrs. and SS energy: 0.287 (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: 1 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -1050.165180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.165180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.295863 (E_RNA) where: Base-Base interactions energy: -729.726 where: short stacking energy: -298.239 Base-Backbone interact. energy: -0.661 local terms energy: -320.909073 where: bonds (distance) C4'-P energy: -59.756 bonds (distance) P-C4' energy: -50.942 flat angles C4'-P-C4' energy: -64.701 flat angles P-C4'-P energy: -43.737 tors. eta vs tors. theta energy: -101.774 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -983.871685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.871685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.834477 (E_RNA) where: Base-Base interactions energy: -683.259 where: short stacking energy: -281.018 Base-Backbone interact. energy: -0.316 local terms energy: -301.260106 where: bonds (distance) C4'-P energy: -66.015 bonds (distance) P-C4' energy: -49.998 flat angles C4'-P-C4' energy: -69.440 flat angles P-C4'-P energy: -43.419 tors. eta vs tors. theta energy: -72.389 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -966.640239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.640239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.176240 (E_RNA) where: Base-Base interactions energy: -660.754 where: short stacking energy: -275.382 Base-Backbone interact. energy: -0.716 local terms energy: -306.707089 where: bonds (distance) C4'-P energy: -61.123 bonds (distance) P-C4' energy: -55.937 flat angles C4'-P-C4' energy: -67.602 flat angles P-C4'-P energy: -45.062 tors. eta vs tors. theta energy: -76.983 Dist. restrs. and SS energy: 1.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -935.700774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.700774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.381165 (E_RNA) where: Base-Base interactions energy: -641.083 where: short stacking energy: -269.380 Base-Backbone interact. energy: 1.411 local terms energy: -297.709062 where: bonds (distance) C4'-P energy: -57.604 bonds (distance) P-C4' energy: -49.566 flat angles C4'-P-C4' energy: -69.536 flat angles P-C4'-P energy: -43.699 tors. eta vs tors. theta energy: -77.304 Dist. restrs. and SS energy: 1.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -833.943096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.943096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.193370 (E_RNA) where: Base-Base interactions energy: -553.085 where: short stacking energy: -237.165 Base-Backbone interact. energy: -1.225 local terms energy: -280.884178 where: bonds (distance) C4'-P energy: -56.385 bonds (distance) P-C4' energy: -54.386 flat angles C4'-P-C4' energy: -64.523 flat angles P-C4'-P energy: -43.944 tors. eta vs tors. theta energy: -61.646 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -832.977748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.977748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.583130 (E_RNA) where: Base-Base interactions energy: -575.273 where: short stacking energy: -232.056 Base-Backbone interact. energy: -2.327 local terms energy: -255.983309 where: bonds (distance) C4'-P energy: -40.257 bonds (distance) P-C4' energy: -47.530 flat angles C4'-P-C4' energy: -63.043 flat angles P-C4'-P energy: -43.350 tors. eta vs tors. theta energy: -61.804 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -771.195763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.195763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.001215 (E_RNA) where: Base-Base interactions energy: -527.831 where: short stacking energy: -211.517 Base-Backbone interact. energy: -0.504 local terms energy: -243.666132 where: bonds (distance) C4'-P energy: -47.087 bonds (distance) P-C4' energy: -50.269 flat angles C4'-P-C4' energy: -47.020 flat angles P-C4'-P energy: -40.207 tors. eta vs tors. theta energy: -59.083 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -775.308763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.308763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.658777 (E_RNA) where: Base-Base interactions energy: -537.591 where: short stacking energy: -210.703 Base-Backbone interact. energy: 5.961 local terms energy: -246.028475 where: bonds (distance) C4'-P energy: -50.130 bonds (distance) P-C4' energy: -44.331 flat angles C4'-P-C4' energy: -64.874 flat angles P-C4'-P energy: -29.921 tors. eta vs tors. theta energy: -56.773 Dist. restrs. and SS energy: 2.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -1100.222607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.222607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.012304 (E_RNA) where: Base-Base interactions energy: -750.301 where: short stacking energy: -313.772 Base-Backbone interact. energy: -1.044 local terms energy: -349.667625 where: bonds (distance) C4'-P energy: -64.914 bonds (distance) P-C4' energy: -70.065 flat angles C4'-P-C4' energy: -72.440 flat angles P-C4'-P energy: -42.707 tors. eta vs tors. theta energy: -99.540 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -1111.812217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.812217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1112.630209 (E_RNA) where: Base-Base interactions energy: -764.887 where: short stacking energy: -313.324 Base-Backbone interact. energy: -2.502 local terms energy: -345.241275 where: bonds (distance) C4'-P energy: -61.528 bonds (distance) P-C4' energy: -65.473 flat angles C4'-P-C4' energy: -75.893 flat angles P-C4'-P energy: -45.390 tors. eta vs tors. theta energy: -96.957 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -1048.858272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.858272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.295340 (E_RNA) where: Base-Base interactions energy: -728.165 where: short stacking energy: -292.413 Base-Backbone interact. energy: -0.973 local terms energy: -321.157534 where: bonds (distance) C4'-P energy: -58.977 bonds (distance) P-C4' energy: -62.402 flat angles C4'-P-C4' energy: -69.671 flat angles P-C4'-P energy: -39.765 tors. eta vs tors. theta energy: -90.343 Dist. restrs. and SS energy: 1.437 (S_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: 334 Temperature: 1.050000 Total energy: -992.380566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.380566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.774620 (E_RNA) where: Base-Base interactions energy: -668.612 where: short stacking energy: -258.089 Base-Backbone interact. energy: -2.885 local terms energy: -321.277966 where: bonds (distance) C4'-P energy: -54.512 bonds (distance) P-C4' energy: -69.800 flat angles C4'-P-C4' energy: -71.735 flat angles P-C4'-P energy: -46.177 tors. eta vs tors. theta energy: -79.054 Dist. restrs. and SS energy: 0.394 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -967.667221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.667221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.120117 (E_RNA) where: Base-Base interactions energy: -658.287 where: short stacking energy: -271.603 Base-Backbone interact. energy: -1.799 local terms energy: -309.034448 where: bonds (distance) C4'-P energy: -59.634 bonds (distance) P-C4' energy: -52.860 flat angles C4'-P-C4' energy: -73.207 flat angles P-C4'-P energy: -43.558 tors. eta vs tors. theta energy: -79.775 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -952.521136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.521136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.856574 (E_RNA) where: Base-Base interactions energy: -639.856 where: short stacking energy: -268.096 Base-Backbone interact. energy: -1.949 local terms energy: -311.050814 where: bonds (distance) C4'-P energy: -60.293 bonds (distance) P-C4' energy: -62.297 flat angles C4'-P-C4' energy: -69.777 flat angles P-C4'-P energy: -39.998 tors. eta vs tors. theta energy: -78.686 Dist. restrs. and SS energy: 0.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -816.302163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.302163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.388723 (E_RNA) where: Base-Base interactions energy: -542.402 where: short stacking energy: -218.251 Base-Backbone interact. energy: -0.246 local terms energy: -275.740248 where: bonds (distance) C4'-P energy: -60.184 bonds (distance) P-C4' energy: -55.709 flat angles C4'-P-C4' energy: -54.978 flat angles P-C4'-P energy: -41.577 tors. eta vs tors. theta energy: -63.293 Dist. restrs. and SS energy: 2.087 (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: 6 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -873.395323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.395323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.283535 (E_RNA) where: Base-Base interactions energy: -607.650 where: short stacking energy: -245.055 Base-Backbone interact. energy: 0.262 local terms energy: -267.895211 where: bonds (distance) C4'-P energy: -57.023 bonds (distance) P-C4' energy: -45.629 flat angles C4'-P-C4' energy: -54.894 flat angles P-C4'-P energy: -41.310 tors. eta vs tors. theta energy: -69.039 Dist. restrs. and SS energy: 1.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -805.177658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.177658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.931231 (E_RNA) where: Base-Base interactions energy: -526.136 where: short stacking energy: -217.011 Base-Backbone interact. energy: -0.577 local terms energy: -279.218743 where: bonds (distance) C4'-P energy: -64.525 bonds (distance) P-C4' energy: -55.712 flat angles C4'-P-C4' energy: -60.065 flat angles P-C4'-P energy: -35.227 tors. eta vs tors. theta energy: -63.690 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -777.019543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.019543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.655414 (E_RNA) where: Base-Base interactions energy: -550.334 where: short stacking energy: -196.446 Base-Backbone interact. energy: 0.331 local terms energy: -227.652915 where: bonds (distance) C4'-P energy: -51.645 bonds (distance) P-C4' energy: -47.396 flat angles C4'-P-C4' energy: -55.275 flat angles P-C4'-P energy: -32.245 tors. eta vs tors. theta energy: -41.092 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -1105.910910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.910910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.658588 (E_RNA) where: Base-Base interactions energy: -744.662 where: short stacking energy: -331.003 Base-Backbone interact. energy: -1.281 local terms energy: -360.714862 where: bonds (distance) C4'-P energy: -61.326 bonds (distance) P-C4' energy: -70.182 flat angles C4'-P-C4' energy: -73.600 flat angles P-C4'-P energy: -52.020 tors. eta vs tors. theta energy: -103.587 Dist. restrs. and SS energy: 0.748 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -1107.237090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.237090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.223152 (E_RNA) where: Base-Base interactions energy: -757.621 where: short stacking energy: -309.992 Base-Backbone interact. energy: -2.259 local terms energy: -348.343799 where: bonds (distance) C4'-P energy: -64.627 bonds (distance) P-C4' energy: -66.051 flat angles C4'-P-C4' energy: -65.051 flat angles P-C4'-P energy: -53.232 tors. eta vs tors. theta energy: -99.383 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -1036.800939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.800939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.824043 (E_RNA) where: Base-Base interactions energy: -702.619 where: short stacking energy: -301.342 Base-Backbone interact. energy: -2.291 local terms energy: -332.913257 where: bonds (distance) C4'-P energy: -60.671 bonds (distance) P-C4' energy: -58.951 flat angles C4'-P-C4' energy: -75.413 flat angles P-C4'-P energy: -46.706 tors. eta vs tors. theta energy: -91.173 Dist. restrs. and SS energy: 1.023 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -1013.085643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.085643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.844555 (E_RNA) where: Base-Base interactions energy: -686.827 where: short stacking energy: -306.606 Base-Backbone interact. energy: -0.712 local terms energy: -326.305536 where: bonds (distance) C4'-P energy: -64.643 bonds (distance) P-C4' energy: -58.119 flat angles C4'-P-C4' energy: -69.654 flat angles P-C4'-P energy: -37.471 tors. eta vs tors. theta energy: -96.419 Dist. restrs. and SS energy: 0.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -974.107146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.107146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.402945 (E_RNA) where: Base-Base interactions energy: -666.086 where: short stacking energy: -279.305 Base-Backbone interact. energy: -0.941 local terms energy: -308.375659 where: bonds (distance) C4'-P energy: -56.491 bonds (distance) P-C4' energy: -54.911 flat angles C4'-P-C4' energy: -71.587 flat angles P-C4'-P energy: -37.621 tors. eta vs tors. theta energy: -87.765 Dist. restrs. and SS energy: 1.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -958.929566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.929566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.748502 (E_RNA) where: Base-Base interactions energy: -663.409 where: short stacking energy: -279.172 Base-Backbone interact. energy: -1.734 local terms energy: -294.605480 where: bonds (distance) C4'-P energy: -52.986 bonds (distance) P-C4' energy: -52.475 flat angles C4'-P-C4' energy: -62.517 flat angles P-C4'-P energy: -43.110 tors. eta vs tors. theta energy: -83.517 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -818.728891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.728891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.186450 (E_RNA) where: Base-Base interactions energy: -552.044 where: short stacking energy: -216.160 Base-Backbone interact. energy: 2.348 local terms energy: -269.489710 where: bonds (distance) C4'-P energy: -55.340 bonds (distance) P-C4' energy: -60.160 flat angles C4'-P-C4' energy: -53.408 flat angles P-C4'-P energy: -37.989 tors. eta vs tors. theta energy: -62.593 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -828.870699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.870699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.899579 (E_RNA) where: Base-Base interactions energy: -583.933 where: short stacking energy: -238.824 Base-Backbone interact. energy: 1.351 local terms energy: -248.318297 where: bonds (distance) C4'-P energy: -45.131 bonds (distance) P-C4' energy: -43.945 flat angles C4'-P-C4' energy: -55.138 flat angles P-C4'-P energy: -37.144 tors. eta vs tors. theta energy: -66.960 Dist. restrs. and SS energy: 2.029 (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: 6 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -776.352358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.352358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.369598 (E_RNA) where: Base-Base interactions energy: -519.592 where: short stacking energy: -223.783 Base-Backbone interact. energy: -1.923 local terms energy: -255.855195 where: bonds (distance) C4'-P energy: -48.710 bonds (distance) P-C4' energy: -55.568 flat angles C4'-P-C4' energy: -63.882 flat angles P-C4'-P energy: -21.758 tors. eta vs tors. theta energy: -65.936 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -742.038717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.038717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.193461 (E_RNA) where: Base-Base interactions energy: -507.165 where: short stacking energy: -194.054 Base-Backbone interact. energy: -1.355 local terms energy: -234.673518 where: bonds (distance) C4'-P energy: -45.263 bonds (distance) P-C4' energy: -48.633 flat angles C4'-P-C4' energy: -47.241 flat angles P-C4'-P energy: -33.465 tors. eta vs tors. theta energy: -60.072 Dist. restrs. and SS energy: 1.155 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -1095.334216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.334216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.365123 (E_RNA) where: Base-Base interactions energy: -758.522 where: short stacking energy: -317.529 Base-Backbone interact. energy: -2.653 local terms energy: -335.190339 where: bonds (distance) C4'-P energy: -63.504 bonds (distance) P-C4' energy: -64.847 flat angles C4'-P-C4' energy: -70.978 flat angles P-C4'-P energy: -41.583 tors. eta vs tors. theta energy: -94.279 Dist. restrs. and SS energy: 1.031 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -1092.785414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.785414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.756301 (E_RNA) where: Base-Base interactions energy: -750.242 where: short stacking energy: -299.361 Base-Backbone interact. energy: -2.781 local terms energy: -340.734070 where: bonds (distance) C4'-P energy: -60.655 bonds (distance) P-C4' energy: -64.848 flat angles C4'-P-C4' energy: -70.511 flat angles P-C4'-P energy: -50.070 tors. eta vs tors. theta energy: -94.650 Dist. restrs. and SS energy: 0.971 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -1030.557125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.557125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1031.730260 (E_RNA) where: Base-Base interactions energy: -686.435 where: short stacking energy: -302.859 Base-Backbone interact. energy: 0.797 local terms energy: -346.092069 where: bonds (distance) C4'-P energy: -67.794 bonds (distance) P-C4' energy: -65.990 flat angles C4'-P-C4' energy: -67.212 flat angles P-C4'-P energy: -50.043 tors. eta vs tors. theta energy: -95.053 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -1012.575487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.575487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.467911 (E_RNA) where: Base-Base interactions energy: -698.699 where: short stacking energy: -296.752 Base-Backbone interact. energy: -1.350 local terms energy: -313.419356 where: bonds (distance) C4'-P energy: -59.443 bonds (distance) P-C4' energy: -57.947 flat angles C4'-P-C4' energy: -62.877 flat angles P-C4'-P energy: -46.509 tors. eta vs tors. theta energy: -86.644 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -1005.987571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.987571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.540192 (E_RNA) where: Base-Base interactions energy: -694.389 where: short stacking energy: -275.371 Base-Backbone interact. energy: -2.297 local terms energy: -309.853645 where: bonds (distance) C4'-P energy: -53.949 bonds (distance) P-C4' energy: -56.530 flat angles C4'-P-C4' energy: -67.729 flat angles P-C4'-P energy: -39.886 tors. eta vs tors. theta energy: -91.759 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -933.535988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.535988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.946211 (E_RNA) where: Base-Base interactions energy: -636.242 where: short stacking energy: -256.547 Base-Backbone interact. energy: -0.889 local terms energy: -297.815768 where: bonds (distance) C4'-P energy: -66.252 bonds (distance) P-C4' energy: -52.437 flat angles C4'-P-C4' energy: -64.233 flat angles P-C4'-P energy: -36.606 tors. eta vs tors. theta energy: -78.287 Dist. restrs. and SS energy: 1.410 (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: 5 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -856.732519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.732519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.065512 (E_RNA) where: Base-Base interactions energy: -568.708 where: short stacking energy: -229.883 Base-Backbone interact. energy: -0.652 local terms energy: -289.705467 where: bonds (distance) C4'-P energy: -52.338 bonds (distance) P-C4' energy: -60.224 flat angles C4'-P-C4' energy: -53.983 flat angles P-C4'-P energy: -46.787 tors. eta vs tors. theta energy: -76.373 Dist. restrs. and SS energy: 2.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -841.447717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.447717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.996842 (E_RNA) where: Base-Base interactions energy: -588.398 where: short stacking energy: -246.641 Base-Backbone interact. energy: -1.012 local terms energy: -254.586287 where: bonds (distance) C4'-P energy: -48.330 bonds (distance) P-C4' energy: -35.298 flat angles C4'-P-C4' energy: -54.847 flat angles P-C4'-P energy: -41.203 tors. eta vs tors. theta energy: -74.907 Dist. restrs. and SS energy: 2.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -793.701828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.701828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.592974 (E_RNA) where: Base-Base interactions energy: -519.395 where: short stacking energy: -201.907 Base-Backbone interact. energy: -1.939 local terms energy: -273.258388 where: bonds (distance) C4'-P energy: -57.140 bonds (distance) P-C4' energy: -46.551 flat angles C4'-P-C4' energy: -66.496 flat angles P-C4'-P energy: -35.461 tors. eta vs tors. theta energy: -67.610 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -717.812384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.812384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.302824 (E_RNA) where: Base-Base interactions energy: -477.665 where: short stacking energy: -185.905 Base-Backbone interact. energy: -0.458 local terms energy: -241.180002 where: bonds (distance) C4'-P energy: -53.924 bonds (distance) P-C4' energy: -48.334 flat angles C4'-P-C4' energy: -59.691 flat angles P-C4'-P energy: -27.206 tors. eta vs tors. theta energy: -52.026 Dist. restrs. and SS energy: 1.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -1107.241624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.241624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.543773 (E_RNA) where: Base-Base interactions energy: -772.057 where: short stacking energy: -317.098 Base-Backbone interact. energy: 0.127 local terms energy: -336.613553 where: bonds (distance) C4'-P energy: -59.583 bonds (distance) P-C4' energy: -64.287 flat angles C4'-P-C4' energy: -70.760 flat angles P-C4'-P energy: -45.956 tors. eta vs tors. theta energy: -96.027 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -1097.891119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.891119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.916477 (E_RNA) where: Base-Base interactions energy: -755.077 where: short stacking energy: -317.932 Base-Backbone interact. energy: -0.257 local terms energy: -343.582669 where: bonds (distance) C4'-P energy: -64.008 bonds (distance) P-C4' energy: -64.139 flat angles C4'-P-C4' energy: -70.600 flat angles P-C4'-P energy: -42.972 tors. eta vs tors. theta energy: -101.864 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -1031.667039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.667039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.038563 (E_RNA) where: Base-Base interactions energy: -687.827 where: short stacking energy: -290.949 Base-Backbone interact. energy: -3.086 local terms energy: -342.124970 where: bonds (distance) C4'-P energy: -64.646 bonds (distance) P-C4' energy: -59.399 flat angles C4'-P-C4' energy: -72.595 flat angles P-C4'-P energy: -48.914 tors. eta vs tors. theta energy: -96.571 Dist. restrs. and SS energy: 1.372 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -1029.587304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.587304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.958794 (E_RNA) where: Base-Base interactions energy: -699.639 where: short stacking energy: -287.601 Base-Backbone interact. energy: -1.528 local terms energy: -329.792692 where: bonds (distance) C4'-P energy: -62.520 bonds (distance) P-C4' energy: -58.613 flat angles C4'-P-C4' energy: -70.802 flat angles P-C4'-P energy: -41.503 tors. eta vs tors. theta energy: -96.355 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -983.023203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.023203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.917587 (E_RNA) where: Base-Base interactions energy: -680.220 where: short stacking energy: -268.681 Base-Backbone interact. energy: -2.166 local terms energy: -302.531690 where: bonds (distance) C4'-P energy: -52.194 bonds (distance) P-C4' energy: -59.190 flat angles C4'-P-C4' energy: -68.868 flat angles P-C4'-P energy: -46.405 tors. eta vs tors. theta energy: -75.875 Dist. restrs. and SS energy: 1.894 (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: 5 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -855.590052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.590052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.954569 (E_RNA) where: Base-Base interactions energy: -576.625 where: short stacking energy: -234.785 Base-Backbone interact. energy: 1.135 local terms energy: -280.464016 where: bonds (distance) C4'-P energy: -58.141 bonds (distance) P-C4' energy: -55.584 flat angles C4'-P-C4' energy: -65.853 flat angles P-C4'-P energy: -36.448 tors. eta vs tors. theta energy: -64.437 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -889.914465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.914465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.984091 (E_RNA) where: Base-Base interactions energy: -607.116 where: short stacking energy: -268.163 Base-Backbone interact. energy: -0.489 local terms energy: -283.378157 where: bonds (distance) C4'-P energy: -51.863 bonds (distance) P-C4' energy: -44.979 flat angles C4'-P-C4' energy: -65.858 flat angles P-C4'-P energy: -39.752 tors. eta vs tors. theta energy: -80.925 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -780.698312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.698312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.741379 (E_RNA) where: Base-Base interactions energy: -524.618 where: short stacking energy: -215.451 Base-Backbone interact. energy: -1.116 local terms energy: -256.007660 where: bonds (distance) C4'-P energy: -51.296 bonds (distance) P-C4' energy: -55.788 flat angles C4'-P-C4' energy: -62.682 flat angles P-C4'-P energy: -32.139 tors. eta vs tors. theta energy: -54.102 Dist. restrs. and SS energy: 1.043 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -782.000888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.000888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.288559 (E_RNA) where: Base-Base interactions energy: -557.062 where: short stacking energy: -214.534 Base-Backbone interact. energy: 0.860 local terms energy: -226.087247 where: bonds (distance) C4'-P energy: -33.937 bonds (distance) P-C4' energy: -48.489 flat angles C4'-P-C4' energy: -55.201 flat angles P-C4'-P energy: -44.093 tors. eta vs tors. theta energy: -44.369 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -730.633042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.633042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.136450 (E_RNA) where: Base-Base interactions energy: -488.260 where: short stacking energy: -196.497 Base-Backbone interact. energy: -0.787 local terms energy: -243.089736 where: bonds (distance) C4'-P energy: -44.424 bonds (distance) P-C4' energy: -55.906 flat angles C4'-P-C4' energy: -50.521 flat angles P-C4'-P energy: -44.468 tors. eta vs tors. theta energy: -47.771 Dist. restrs. and SS energy: 1.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -1117.782604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.782604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.636325 (E_RNA) where: Base-Base interactions energy: -769.368 where: short stacking energy: -316.246 Base-Backbone interact. energy: 1.346 local terms energy: -350.614382 where: bonds (distance) C4'-P energy: -61.767 bonds (distance) P-C4' energy: -58.324 flat angles C4'-P-C4' energy: -75.477 flat angles P-C4'-P energy: -53.077 tors. eta vs tors. theta energy: -101.968 Dist. restrs. and SS energy: 0.854 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -1083.592191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.592191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.497770 (E_RNA) where: Base-Base interactions energy: -745.719 where: short stacking energy: -306.476 Base-Backbone interact. energy: -0.576 local terms energy: -338.202880 where: bonds (distance) C4'-P energy: -65.933 bonds (distance) P-C4' energy: -68.833 flat angles C4'-P-C4' energy: -71.283 flat angles P-C4'-P energy: -45.072 tors. eta vs tors. theta energy: -87.081 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -1035.844560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.844560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.417426 (E_RNA) where: Base-Base interactions energy: -697.487 where: short stacking energy: -295.349 Base-Backbone interact. energy: -0.244 local terms energy: -338.686154 where: bonds (distance) C4'-P energy: -69.722 bonds (distance) P-C4' energy: -61.890 flat angles C4'-P-C4' energy: -67.034 flat angles P-C4'-P energy: -41.026 tors. eta vs tors. theta energy: -99.015 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -971.672788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.672788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.938494 (E_RNA) where: Base-Base interactions energy: -656.667 where: short stacking energy: -276.213 Base-Backbone interact. energy: -0.733 local terms energy: -315.538170 where: bonds (distance) C4'-P energy: -58.177 bonds (distance) P-C4' energy: -57.041 flat angles C4'-P-C4' energy: -73.616 flat angles P-C4'-P energy: -48.701 tors. eta vs tors. theta energy: -78.004 Dist. restrs. and SS energy: 1.266 (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: 1 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -983.376763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.376763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.549883 (E_RNA) where: Base-Base interactions energy: -679.547 where: short stacking energy: -272.206 Base-Backbone interact. energy: 1.088 local terms energy: -306.090699 where: bonds (distance) C4'-P energy: -58.766 bonds (distance) P-C4' energy: -59.784 flat angles C4'-P-C4' energy: -59.749 flat angles P-C4'-P energy: -39.447 tors. eta vs tors. theta energy: -88.345 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -886.887776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.887776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.260658 (E_RNA) where: Base-Base interactions energy: -621.298 where: short stacking energy: -256.090 Base-Backbone interact. energy: -0.886 local terms energy: -265.077289 where: bonds (distance) C4'-P energy: -56.537 bonds (distance) P-C4' energy: -47.762 flat angles C4'-P-C4' energy: -54.188 flat angles P-C4'-P energy: -31.961 tors. eta vs tors. theta energy: -74.629 Dist. restrs. and SS energy: 0.373 (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: 2 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -870.901460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.901460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.832330 (E_RNA) where: Base-Base interactions energy: -605.926 where: short stacking energy: -246.450 Base-Backbone interact. energy: -1.408 local terms energy: -264.498561 where: bonds (distance) C4'-P energy: -53.396 bonds (distance) P-C4' energy: -46.079 flat angles C4'-P-C4' energy: -66.983 flat angles P-C4'-P energy: -28.244 tors. eta vs tors. theta energy: -69.797 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -817.869468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.869468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.262340 (E_RNA) where: Base-Base interactions energy: -534.735 where: short stacking energy: -228.141 Base-Backbone interact. energy: 0.396 local terms energy: -284.923126 where: bonds (distance) C4'-P energy: -55.885 bonds (distance) P-C4' energy: -62.145 flat angles C4'-P-C4' energy: -56.488 flat angles P-C4'-P energy: -38.239 tors. eta vs tors. theta energy: -72.166 Dist. restrs. and SS energy: 1.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -769.759791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.759791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.634953 (E_RNA) where: Base-Base interactions energy: -531.824 where: short stacking energy: -208.192 Base-Backbone interact. energy: -0.444 local terms energy: -238.366783 where: bonds (distance) C4'-P energy: -54.732 bonds (distance) P-C4' energy: -54.510 flat angles C4'-P-C4' energy: -47.301 flat angles P-C4'-P energy: -37.335 tors. eta vs tors. theta energy: -44.489 Dist. restrs. and SS energy: 0.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -723.582291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.582291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.397385 (E_RNA) where: Base-Base interactions energy: -517.668 where: short stacking energy: -206.874 Base-Backbone interact. energy: 5.029 local terms energy: -216.757962 where: bonds (distance) C4'-P energy: -42.867 bonds (distance) P-C4' energy: -42.289 flat angles C4'-P-C4' energy: -57.072 flat angles P-C4'-P energy: -26.868 tors. eta vs tors. theta energy: -47.662 Dist. restrs. and SS energy: 5.815 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -1096.552087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.552087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.791608 (E_RNA) where: Base-Base interactions energy: -747.701 where: short stacking energy: -319.164 Base-Backbone interact. energy: -0.636 local terms energy: -349.453802 where: bonds (distance) C4'-P energy: -65.170 bonds (distance) P-C4' energy: -62.689 flat angles C4'-P-C4' energy: -67.861 flat angles P-C4'-P energy: -53.022 tors. eta vs tors. theta energy: -100.712 Dist. restrs. and SS energy: 1.240 (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: 339 Temperature: 0.950000 Total energy: -1083.532342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.532342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.827276 (E_RNA) where: Base-Base interactions energy: -732.860 where: short stacking energy: -308.303 Base-Backbone interact. energy: 0.635 local terms energy: -352.602720 where: bonds (distance) C4'-P energy: -53.136 bonds (distance) P-C4' energy: -70.419 flat angles C4'-P-C4' energy: -78.468 flat angles P-C4'-P energy: -52.567 tors. eta vs tors. theta energy: -98.013 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -1047.198507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.198507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.378907 (E_RNA) where: Base-Base interactions energy: -713.804 where: short stacking energy: -303.996 Base-Backbone interact. energy: -1.820 local terms energy: -332.754752 where: bonds (distance) C4'-P energy: -56.695 bonds (distance) P-C4' energy: -57.621 flat angles C4'-P-C4' energy: -69.768 flat angles P-C4'-P energy: -57.313 tors. eta vs tors. theta energy: -91.359 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -982.103122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.103122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.975268 (E_RNA) where: Base-Base interactions energy: -672.444 where: short stacking energy: -266.169 Base-Backbone interact. energy: -1.918 local terms energy: -308.613290 where: bonds (distance) C4'-P energy: -52.833 bonds (distance) P-C4' energy: -62.605 flat angles C4'-P-C4' energy: -63.865 flat angles P-C4'-P energy: -46.989 tors. eta vs tors. theta energy: -82.321 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -977.110906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.110906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.617337 (E_RNA) where: Base-Base interactions energy: -656.661 where: short stacking energy: -280.153 Base-Backbone interact. energy: -2.758 local terms energy: -319.198373 where: bonds (distance) C4'-P energy: -64.721 bonds (distance) P-C4' energy: -56.597 flat angles C4'-P-C4' energy: -68.978 flat angles P-C4'-P energy: -42.547 tors. eta vs tors. theta energy: -86.355 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -896.845392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.845392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.490470 (E_RNA) where: Base-Base interactions energy: -607.992 where: short stacking energy: -240.458 Base-Backbone interact. energy: -1.471 local terms energy: -288.027787 where: bonds (distance) C4'-P energy: -59.520 bonds (distance) P-C4' energy: -63.677 flat angles C4'-P-C4' energy: -49.376 flat angles P-C4'-P energy: -45.094 tors. eta vs tors. theta energy: -70.359 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -878.438224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.438224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.948809 (E_RNA) where: Base-Base interactions energy: -589.635 where: short stacking energy: -232.100 Base-Backbone interact. energy: 2.168 local terms energy: -292.481750 where: bonds (distance) C4'-P energy: -57.845 bonds (distance) P-C4' energy: -58.467 flat angles C4'-P-C4' energy: -59.574 flat angles P-C4'-P energy: -39.401 tors. eta vs tors. theta energy: -77.195 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -800.682540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.682540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.360858 (E_RNA) where: Base-Base interactions energy: -532.107 where: short stacking energy: -221.057 Base-Backbone interact. energy: 0.046 local terms energy: -269.299803 where: bonds (distance) C4'-P energy: -62.142 bonds (distance) P-C4' energy: -56.034 flat angles C4'-P-C4' energy: -57.860 flat angles P-C4'-P energy: -36.951 tors. eta vs tors. theta energy: -56.313 Dist. restrs. and SS energy: 0.678 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -717.711660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.711660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.870687 (E_RNA) where: Base-Base interactions energy: -503.435 where: short stacking energy: -184.488 Base-Backbone interact. energy: 0.419 local terms energy: -215.854695 where: bonds (distance) C4'-P energy: -39.733 bonds (distance) P-C4' energy: -60.061 flat angles C4'-P-C4' energy: -43.273 flat angles P-C4'-P energy: -29.984 tors. eta vs tors. theta energy: -42.803 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -767.732933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.732933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.646572 (E_RNA) where: Base-Base interactions energy: -524.281 where: short stacking energy: -203.124 Base-Backbone interact. energy: -0.386 local terms energy: -243.980143 where: bonds (distance) C4'-P energy: -58.321 bonds (distance) P-C4' energy: -38.357 flat angles C4'-P-C4' energy: -52.907 flat angles P-C4'-P energy: -39.697 tors. eta vs tors. theta energy: -54.699 Dist. restrs. and SS energy: 0.914 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -1108.393877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.393877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.357280 (E_RNA) where: Base-Base interactions energy: -770.575 where: short stacking energy: -301.391 Base-Backbone interact. energy: -0.575 local terms energy: -338.207505 where: bonds (distance) C4'-P energy: -70.078 bonds (distance) P-C4' energy: -60.074 flat angles C4'-P-C4' energy: -70.524 flat angles P-C4'-P energy: -41.278 tors. eta vs tors. theta energy: -96.254 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -1061.677154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.677154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.013619 (E_RNA) where: Base-Base interactions energy: -744.841 where: short stacking energy: -304.281 Base-Backbone interact. energy: -0.811 local terms energy: -316.360811 where: bonds (distance) C4'-P energy: -65.260 bonds (distance) P-C4' energy: -49.637 flat angles C4'-P-C4' energy: -63.074 flat angles P-C4'-P energy: -49.707 tors. eta vs tors. theta energy: -88.682 Dist. restrs. and SS energy: 0.336 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -1039.812990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.812990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.142309 (E_RNA) where: Base-Base interactions energy: -711.089 where: short stacking energy: -295.738 Base-Backbone interact. energy: -1.434 local terms energy: -328.618978 where: bonds (distance) C4'-P energy: -61.752 bonds (distance) P-C4' energy: -56.034 flat angles C4'-P-C4' energy: -73.675 flat angles P-C4'-P energy: -46.117 tors. eta vs tors. theta energy: -91.041 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -984.435873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.435873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.016663 (E_RNA) where: Base-Base interactions energy: -680.665 where: short stacking energy: -290.167 Base-Backbone interact. energy: 0.128 local terms energy: -304.480247 where: bonds (distance) C4'-P energy: -50.839 bonds (distance) P-C4' energy: -56.841 flat angles C4'-P-C4' energy: -67.254 flat angles P-C4'-P energy: -44.740 tors. eta vs tors. theta energy: -84.807 Dist. restrs. and SS energy: 0.581 (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: 5 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -932.891575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -932.891575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.692189 (E_RNA) where: Base-Base interactions energy: -633.143 where: short stacking energy: -273.395 Base-Backbone interact. energy: -0.572 local terms energy: -299.977083 where: bonds (distance) C4'-P energy: -54.871 bonds (distance) P-C4' energy: -53.420 flat angles C4'-P-C4' energy: -71.984 flat angles P-C4'-P energy: -40.487 tors. eta vs tors. theta energy: -79.215 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -928.600951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.600951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.981400 (E_RNA) where: Base-Base interactions energy: -647.685 where: short stacking energy: -276.270 Base-Backbone interact. energy: 0.956 local terms energy: -283.252106 where: bonds (distance) C4'-P energy: -56.646 bonds (distance) P-C4' energy: -41.754 flat angles C4'-P-C4' energy: -67.184 flat angles P-C4'-P energy: -33.483 tors. eta vs tors. theta energy: -84.185 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -880.339499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.339499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.362692 (E_RNA) where: Base-Base interactions energy: -592.498 where: short stacking energy: -232.738 Base-Backbone interact. energy: 0.657 local terms energy: -289.522154 where: bonds (distance) C4'-P energy: -52.292 bonds (distance) P-C4' energy: -57.957 flat angles C4'-P-C4' energy: -62.657 flat angles P-C4'-P energy: -47.858 tors. eta vs tors. theta energy: -68.758 Dist. restrs. and SS energy: 1.023 (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: 6 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -822.129774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.129774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.204280 (E_RNA) where: Base-Base interactions energy: -543.174 where: short stacking energy: -228.056 Base-Backbone interact. energy: -0.631 local terms energy: -279.399334 where: bonds (distance) C4'-P energy: -54.276 bonds (distance) P-C4' energy: -55.789 flat angles C4'-P-C4' energy: -58.444 flat angles P-C4'-P energy: -42.664 tors. eta vs tors. theta energy: -68.226 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -738.203063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.203063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.778537 (E_RNA) where: Base-Base interactions energy: -492.237 where: short stacking energy: -194.383 Base-Backbone interact. energy: 0.339 local terms energy: -246.879619 where: bonds (distance) C4'-P energy: -40.640 bonds (distance) P-C4' energy: -50.808 flat angles C4'-P-C4' energy: -61.659 flat angles P-C4'-P energy: -42.146 tors. eta vs tors. theta energy: -51.626 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -645.602498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.602498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.628544 (E_RNA) where: Base-Base interactions energy: -429.873 where: short stacking energy: -172.409 Base-Backbone interact. energy: 2.325 local terms energy: -220.080970 where: bonds (distance) C4'-P energy: -40.017 bonds (distance) P-C4' energy: -56.587 flat angles C4'-P-C4' energy: -52.384 flat angles P-C4'-P energy: -29.000 tors. eta vs tors. theta energy: -42.093 Dist. restrs. and SS energy: 2.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -1099.200312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.200312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.785200 (E_RNA) where: Base-Base interactions energy: -753.765 where: short stacking energy: -305.785 Base-Backbone interact. energy: -1.873 local terms energy: -345.147423 where: bonds (distance) C4'-P energy: -68.001 bonds (distance) P-C4' energy: -68.221 flat angles C4'-P-C4' energy: -65.474 flat angles P-C4'-P energy: -51.061 tors. eta vs tors. theta energy: -92.390 Dist. restrs. and SS energy: 1.585 (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: 3 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -1084.990248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.990248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.171681 (E_RNA) where: Base-Base interactions energy: -743.844 where: short stacking energy: -313.292 Base-Backbone interact. energy: -0.314 local terms energy: -342.014211 where: bonds (distance) C4'-P energy: -58.324 bonds (distance) P-C4' energy: -60.955 flat angles C4'-P-C4' energy: -74.975 flat angles P-C4'-P energy: -48.374 tors. eta vs tors. theta energy: -99.386 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -1046.705563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.705563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.045422 (E_RNA) where: Base-Base interactions energy: -729.051 where: short stacking energy: -300.378 Base-Backbone interact. energy: -1.124 local terms energy: -317.870394 where: bonds (distance) C4'-P energy: -58.576 bonds (distance) P-C4' energy: -59.697 flat angles C4'-P-C4' energy: -67.979 flat angles P-C4'-P energy: -48.453 tors. eta vs tors. theta energy: -83.165 Dist. restrs. and SS energy: 1.340 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -974.540579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.540579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.392360 (E_RNA) where: Base-Base interactions energy: -672.551 where: short stacking energy: -276.310 Base-Backbone interact. energy: -0.519 local terms energy: -302.322512 where: bonds (distance) C4'-P energy: -65.869 bonds (distance) P-C4' energy: -59.616 flat angles C4'-P-C4' energy: -63.398 flat angles P-C4'-P energy: -30.261 tors. eta vs tors. theta energy: -83.178 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -973.285413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.285413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.481251 (E_RNA) where: Base-Base interactions energy: -671.513 where: short stacking energy: -270.392 Base-Backbone interact. energy: -0.996 local terms energy: -301.971581 where: bonds (distance) C4'-P energy: -53.766 bonds (distance) P-C4' energy: -67.120 flat angles C4'-P-C4' energy: -63.290 flat angles P-C4'-P energy: -43.635 tors. eta vs tors. theta energy: -74.160 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -925.813812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.813812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.767415 (E_RNA) where: Base-Base interactions energy: -621.319 where: short stacking energy: -267.657 Base-Backbone interact. energy: 0.085 local terms energy: -305.533864 where: bonds (distance) C4'-P energy: -47.576 bonds (distance) P-C4' energy: -65.355 flat angles C4'-P-C4' energy: -69.749 flat angles P-C4'-P energy: -45.303 tors. eta vs tors. theta energy: -77.551 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -882.131596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.131596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.010006 (E_RNA) where: Base-Base interactions energy: -601.109 where: short stacking energy: -247.244 Base-Backbone interact. energy: 3.336 local terms energy: -285.237163 where: bonds (distance) C4'-P energy: -63.171 bonds (distance) P-C4' energy: -56.505 flat angles C4'-P-C4' energy: -59.424 flat angles P-C4'-P energy: -36.228 tors. eta vs tors. theta energy: -69.909 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -799.364858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.364858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.494022 (E_RNA) where: Base-Base interactions energy: -535.888 where: short stacking energy: -213.897 Base-Backbone interact. energy: 0.820 local terms energy: -268.426029 where: bonds (distance) C4'-P energy: -51.477 bonds (distance) P-C4' energy: -53.758 flat angles C4'-P-C4' energy: -63.564 flat angles P-C4'-P energy: -35.659 tors. eta vs tors. theta energy: -63.968 Dist. restrs. and SS energy: 4.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -779.630980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.630980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.364888 (E_RNA) where: Base-Base interactions energy: -521.364 where: short stacking energy: -214.610 Base-Backbone interact. energy: -2.186 local terms energy: -256.814085 where: bonds (distance) C4'-P energy: -48.496 bonds (distance) P-C4' energy: -56.328 flat angles C4'-P-C4' energy: -58.640 flat angles P-C4'-P energy: -42.295 tors. eta vs tors. theta energy: -51.054 Dist. restrs. and SS energy: 0.734 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -697.133358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.133358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.709246 (E_RNA) where: Base-Base interactions energy: -468.948 where: short stacking energy: -197.766 Base-Backbone interact. energy: -0.710 local terms energy: -230.051375 where: bonds (distance) C4'-P energy: -44.243 bonds (distance) P-C4' energy: -52.367 flat angles C4'-P-C4' energy: -49.174 flat angles P-C4'-P energy: -36.412 tors. eta vs tors. theta energy: -47.855 Dist. restrs. and SS energy: 2.576 (S_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: 342 Temperature: 0.900000 Total energy: -1125.197813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.197813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.216258 (E_RNA) where: Base-Base interactions energy: -787.259 where: short stacking energy: -324.384 Base-Backbone interact. energy: 0.600 local terms energy: -339.557636 where: bonds (distance) C4'-P energy: -55.637 bonds (distance) P-C4' energy: -68.077 flat angles C4'-P-C4' energy: -69.789 flat angles P-C4'-P energy: -42.863 tors. eta vs tors. theta energy: -103.192 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -1090.529469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.529469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.536359 (E_RNA) where: Base-Base interactions energy: -751.997 where: short stacking energy: -315.384 Base-Backbone interact. energy: -1.730 local terms energy: -337.809238 where: bonds (distance) C4'-P energy: -56.631 bonds (distance) P-C4' energy: -50.436 flat angles C4'-P-C4' energy: -75.511 flat angles P-C4'-P energy: -53.074 tors. eta vs tors. theta energy: -102.158 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -1028.329285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.329285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.036004 (E_RNA) where: Base-Base interactions energy: -717.858 where: short stacking energy: -294.213 Base-Backbone interact. energy: -1.388 local terms energy: -309.790581 where: bonds (distance) C4'-P energy: -53.341 bonds (distance) P-C4' energy: -51.495 flat angles C4'-P-C4' energy: -74.747 flat angles P-C4'-P energy: -49.274 tors. eta vs tors. theta energy: -80.934 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -1016.141368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.141368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.802331 (E_RNA) where: Base-Base interactions energy: -692.823 where: short stacking energy: -287.166 Base-Backbone interact. energy: -2.287 local terms energy: -322.691954 where: bonds (distance) C4'-P energy: -60.022 bonds (distance) P-C4' energy: -60.286 flat angles C4'-P-C4' energy: -68.631 flat angles P-C4'-P energy: -48.842 tors. eta vs tors. theta energy: -84.911 Dist. restrs. and SS energy: 1.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -905.565304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -905.565304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.520069 (E_RNA) where: Base-Base interactions energy: -613.623 where: short stacking energy: -246.511 Base-Backbone interact. energy: -0.767 local terms energy: -293.129790 where: bonds (distance) C4'-P energy: -46.951 bonds (distance) P-C4' energy: -61.694 flat angles C4'-P-C4' energy: -63.103 flat angles P-C4'-P energy: -47.305 tors. eta vs tors. theta energy: -74.076 Dist. restrs. and SS energy: 1.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -927.601789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.601789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.140027 (E_RNA) where: Base-Base interactions energy: -654.121 where: short stacking energy: -269.455 Base-Backbone interact. energy: -3.314 local terms energy: -271.705248 where: bonds (distance) C4'-P energy: -54.659 bonds (distance) P-C4' energy: -51.055 flat angles C4'-P-C4' energy: -64.530 flat angles P-C4'-P energy: -31.441 tors. eta vs tors. theta energy: -70.020 Dist. restrs. and SS energy: 1.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -903.144312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.144312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.429014 (E_RNA) where: Base-Base interactions energy: -628.494 where: short stacking energy: -265.624 Base-Backbone interact. energy: 0.184 local terms energy: -276.118632 where: bonds (distance) C4'-P energy: -55.492 bonds (distance) P-C4' energy: -47.033 flat angles C4'-P-C4' energy: -54.836 flat angles P-C4'-P energy: -43.644 tors. eta vs tors. theta energy: -75.113 Dist. restrs. and SS energy: 1.285 (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: 8 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -827.097605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.097605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.185393 (E_RNA) where: Base-Base interactions energy: -558.750 where: short stacking energy: -221.708 Base-Backbone interact. energy: 1.387 local terms energy: -270.822985 where: bonds (distance) C4'-P energy: -54.495 bonds (distance) P-C4' energy: -49.842 flat angles C4'-P-C4' energy: -65.637 flat angles P-C4'-P energy: -37.429 tors. eta vs tors. theta energy: -63.420 Dist. restrs. and SS energy: 1.088 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -785.844643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.844643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.300055 (E_RNA) where: Base-Base interactions energy: -509.150 where: short stacking energy: -213.483 Base-Backbone interact. energy: -0.762 local terms energy: -277.388217 where: bonds (distance) C4'-P energy: -61.213 bonds (distance) P-C4' energy: -50.847 flat angles C4'-P-C4' energy: -55.237 flat angles P-C4'-P energy: -46.587 tors. eta vs tors. theta energy: -63.504 Dist. restrs. and SS energy: 1.455 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -786.169642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.169642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.016326 (E_RNA) where: Base-Base interactions energy: -529.669 where: short stacking energy: -202.970 Base-Backbone interact. energy: -0.172 local terms energy: -258.175461 where: bonds (distance) C4'-P energy: -39.136 bonds (distance) P-C4' energy: -52.205 flat angles C4'-P-C4' energy: -61.798 flat angles P-C4'-P energy: -41.750 tors. eta vs tors. theta energy: -63.287 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -1125.292480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.292480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.776085 (E_RNA) where: Base-Base interactions energy: -775.983 where: short stacking energy: -310.542 Base-Backbone interact. energy: -0.764 local terms energy: -350.029121 where: bonds (distance) C4'-P energy: -66.402 bonds (distance) P-C4' energy: -61.136 flat angles C4'-P-C4' energy: -71.375 flat angles P-C4'-P energy: -52.613 tors. eta vs tors. theta energy: -98.502 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -1106.559504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.559504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.294074 (E_RNA) where: Base-Base interactions energy: -747.576 where: short stacking energy: -322.680 Base-Backbone interact. energy: -0.523 local terms energy: -359.195564 where: bonds (distance) C4'-P energy: -65.461 bonds (distance) P-C4' energy: -62.527 flat angles C4'-P-C4' energy: -72.379 flat angles P-C4'-P energy: -57.178 tors. eta vs tors. theta energy: -101.651 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -1039.379278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.379278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.292260 (E_RNA) where: Base-Base interactions energy: -705.259 where: short stacking energy: -312.262 Base-Backbone interact. energy: -0.911 local terms energy: -334.122457 where: bonds (distance) C4'-P energy: -60.706 bonds (distance) P-C4' energy: -61.026 flat angles C4'-P-C4' energy: -68.775 flat angles P-C4'-P energy: -49.640 tors. eta vs tors. theta energy: -93.975 Dist. restrs. and SS energy: 0.913 (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: 1 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -989.380236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.380236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.896814 (E_RNA) where: Base-Base interactions energy: -671.562 where: short stacking energy: -289.019 Base-Backbone interact. energy: -0.518 local terms energy: -317.816660 where: bonds (distance) C4'-P energy: -55.926 bonds (distance) P-C4' energy: -59.057 flat angles C4'-P-C4' energy: -67.293 flat angles P-C4'-P energy: -46.428 tors. eta vs tors. theta energy: -89.113 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -944.545325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.545325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.580029 (E_RNA) where: Base-Base interactions energy: -620.722 where: short stacking energy: -265.800 Base-Backbone interact. energy: -0.598 local terms energy: -324.260596 where: bonds (distance) C4'-P energy: -56.496 bonds (distance) P-C4' energy: -66.991 flat angles C4'-P-C4' energy: -70.229 flat angles P-C4'-P energy: -49.701 tors. eta vs tors. theta energy: -80.844 Dist. restrs. and SS energy: 1.035 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -914.580859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.580859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.364252 (E_RNA) where: Base-Base interactions energy: -617.741 where: short stacking energy: -252.768 Base-Backbone interact. energy: -0.992 local terms energy: -298.630798 where: bonds (distance) C4'-P energy: -55.631 bonds (distance) P-C4' energy: -70.383 flat angles C4'-P-C4' energy: -57.864 flat angles P-C4'-P energy: -35.999 tors. eta vs tors. theta energy: -78.753 Dist. restrs. and SS energy: 2.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -886.162449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.162449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.665776 (E_RNA) where: Base-Base interactions energy: -589.010 where: short stacking energy: -251.345 Base-Backbone interact. energy: -0.903 local terms energy: -301.752862 where: bonds (distance) C4'-P energy: -55.501 bonds (distance) P-C4' energy: -66.054 flat angles C4'-P-C4' energy: -60.552 flat angles P-C4'-P energy: -46.790 tors. eta vs tors. theta energy: -72.856 Dist. restrs. and SS energy: 5.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -807.580365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.580365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.987304 (E_RNA) where: Base-Base interactions energy: -548.003 where: short stacking energy: -214.387 Base-Backbone interact. energy: 2.487 local terms energy: -262.471260 where: bonds (distance) C4'-P energy: -51.917 bonds (distance) P-C4' energy: -45.087 flat angles C4'-P-C4' energy: -64.224 flat angles P-C4'-P energy: -35.965 tors. eta vs tors. theta energy: -65.279 Dist. restrs. and SS energy: 0.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -792.662537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.662537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.920741 (E_RNA) where: Base-Base interactions energy: -528.162 where: short stacking energy: -210.927 Base-Backbone interact. energy: -0.905 local terms energy: -264.853728 where: bonds (distance) C4'-P energy: -41.116 bonds (distance) P-C4' energy: -66.015 flat angles C4'-P-C4' energy: -56.968 flat angles P-C4'-P energy: -35.088 tors. eta vs tors. theta energy: -65.666 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -772.811958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.811958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.877579 (E_RNA) where: Base-Base interactions energy: -531.841 where: short stacking energy: -215.728 Base-Backbone interact. energy: 3.374 local terms energy: -245.410548 where: bonds (distance) C4'-P energy: -53.505 bonds (distance) P-C4' energy: -53.928 flat angles C4'-P-C4' energy: -55.919 flat angles P-C4'-P energy: -17.669 tors. eta vs tors. theta energy: -64.389 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -1115.280772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.280772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.218888 (E_RNA) where: Base-Base interactions energy: -778.595 where: short stacking energy: -304.135 Base-Backbone interact. energy: -2.303 local terms energy: -335.320878 where: bonds (distance) C4'-P energy: -64.298 bonds (distance) P-C4' energy: -61.316 flat angles C4'-P-C4' energy: -70.553 flat angles P-C4'-P energy: -47.475 tors. eta vs tors. theta energy: -91.679 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -1082.976388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.976388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.631649 (E_RNA) where: Base-Base interactions energy: -747.520 where: short stacking energy: -314.786 Base-Backbone interact. energy: -0.661 local terms energy: -336.450533 where: bonds (distance) C4'-P energy: -58.147 bonds (distance) P-C4' energy: -60.300 flat angles C4'-P-C4' energy: -68.464 flat angles P-C4'-P energy: -57.414 tors. eta vs tors. theta energy: -92.125 Dist. restrs. and SS energy: 1.655 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -1017.695565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.695565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.028668 (E_RNA) where: Base-Base interactions energy: -695.485 where: short stacking energy: -299.798 Base-Backbone interact. energy: -0.157 local terms energy: -323.386344 where: bonds (distance) C4'-P energy: -62.803 bonds (distance) P-C4' energy: -58.652 flat angles C4'-P-C4' energy: -58.976 flat angles P-C4'-P energy: -51.239 tors. eta vs tors. theta energy: -91.716 Dist. restrs. and SS energy: 1.333 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -1003.314708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.314708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.570125 (E_RNA) where: Base-Base interactions energy: -682.847 where: short stacking energy: -286.225 Base-Backbone interact. energy: -1.943 local terms energy: -319.781073 where: bonds (distance) C4'-P energy: -62.400 bonds (distance) P-C4' energy: -61.523 flat angles C4'-P-C4' energy: -65.323 flat angles P-C4'-P energy: -34.897 tors. eta vs tors. theta energy: -95.638 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -977.539830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.539830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.190013 (E_RNA) where: Base-Base interactions energy: -667.498 where: short stacking energy: -265.282 Base-Backbone interact. energy: -0.997 local terms energy: -309.695175 where: bonds (distance) C4'-P energy: -53.657 bonds (distance) P-C4' energy: -63.788 flat angles C4'-P-C4' energy: -58.809 flat angles P-C4'-P energy: -44.086 tors. eta vs tors. theta energy: -89.355 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -925.863739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.863739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.574204 (E_RNA) where: Base-Base interactions energy: -632.898 where: short stacking energy: -252.125 Base-Backbone interact. energy: -1.765 local terms energy: -291.911480 where: bonds (distance) C4'-P energy: -65.092 bonds (distance) P-C4' energy: -57.380 flat angles C4'-P-C4' energy: -53.715 flat angles P-C4'-P energy: -37.375 tors. eta vs tors. theta energy: -78.350 Dist. restrs. and SS energy: 0.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -873.473981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.473981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.202799 (E_RNA) where: Base-Base interactions energy: -588.589 where: short stacking energy: -250.683 Base-Backbone interact. energy: -1.300 local terms energy: -284.313666 where: bonds (distance) C4'-P energy: -59.713 bonds (distance) P-C4' energy: -54.057 flat angles C4'-P-C4' energy: -55.350 flat angles P-C4'-P energy: -41.480 tors. eta vs tors. theta energy: -73.714 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -791.789784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.789784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.880386 (E_RNA) where: Base-Base interactions energy: -518.848 where: short stacking energy: -200.767 Base-Backbone interact. energy: 0.484 local terms energy: -275.516876 where: bonds (distance) C4'-P energy: -54.911 bonds (distance) P-C4' energy: -62.678 flat angles C4'-P-C4' energy: -62.908 flat angles P-C4'-P energy: -40.788 tors. eta vs tors. theta energy: -54.232 Dist. restrs. and SS energy: 2.091 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -779.683250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.683250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.001520 (E_RNA) where: Base-Base interactions energy: -534.442 where: short stacking energy: -185.141 Base-Backbone interact. energy: 2.920 local terms energy: -253.479747 where: bonds (distance) C4'-P energy: -46.517 bonds (distance) P-C4' energy: -63.067 flat angles C4'-P-C4' energy: -60.119 flat angles P-C4'-P energy: -36.029 tors. eta vs tors. theta energy: -47.747 Dist. restrs. and SS energy: 5.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -703.186594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.186594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.657178 (E_RNA) where: Base-Base interactions energy: -458.177 where: short stacking energy: -172.261 Base-Backbone interact. energy: -1.018 local terms energy: -247.461884 where: bonds (distance) C4'-P energy: -58.698 bonds (distance) P-C4' energy: -54.744 flat angles C4'-P-C4' energy: -66.846 flat angles P-C4'-P energy: -28.744 tors. eta vs tors. theta energy: -38.430 Dist. restrs. and SS energy: 3.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -1112.898563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.898563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.716354 (E_RNA) where: Base-Base interactions energy: -760.585 where: short stacking energy: -308.571 Base-Backbone interact. energy: -0.777 local terms energy: -352.354261 where: bonds (distance) C4'-P energy: -65.341 bonds (distance) P-C4' energy: -61.271 flat angles C4'-P-C4' energy: -76.711 flat angles P-C4'-P energy: -55.122 tors. eta vs tors. theta energy: -93.909 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -1071.022963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.022963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.845722 (E_RNA) where: Base-Base interactions energy: -747.420 where: short stacking energy: -298.065 Base-Backbone interact. energy: -1.430 local terms energy: -323.995227 where: bonds (distance) C4'-P energy: -59.550 bonds (distance) P-C4' energy: -67.198 flat angles C4'-P-C4' energy: -63.355 flat angles P-C4'-P energy: -39.845 tors. eta vs tors. theta energy: -94.047 Dist. restrs. and SS energy: 1.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -1042.039294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.039294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.547076 (E_RNA) where: Base-Base interactions energy: -720.498 where: short stacking energy: -293.241 Base-Backbone interact. energy: 0.802 local terms energy: -322.851039 where: bonds (distance) C4'-P energy: -62.033 bonds (distance) P-C4' energy: -52.341 flat angles C4'-P-C4' energy: -67.299 flat angles P-C4'-P energy: -46.873 tors. eta vs tors. theta energy: -94.305 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -1007.058423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.058423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.361388 (E_RNA) where: Base-Base interactions energy: -686.980 where: short stacking energy: -288.243 Base-Backbone interact. energy: -0.184 local terms energy: -322.197920 where: bonds (distance) C4'-P energy: -63.433 bonds (distance) P-C4' energy: -57.704 flat angles C4'-P-C4' energy: -68.613 flat angles P-C4'-P energy: -45.547 tors. eta vs tors. theta energy: -86.900 Dist. restrs. and SS energy: 2.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -954.952166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.952166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.966272 (E_RNA) where: Base-Base interactions energy: -648.701 where: short stacking energy: -254.692 Base-Backbone interact. energy: 0.086 local terms energy: -307.351315 where: bonds (distance) C4'-P energy: -65.149 bonds (distance) P-C4' energy: -60.472 flat angles C4'-P-C4' energy: -56.384 flat angles P-C4'-P energy: -52.168 tors. eta vs tors. theta energy: -73.178 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -894.630333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.630333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.744045 (E_RNA) where: Base-Base interactions energy: -615.665 where: short stacking energy: -248.680 Base-Backbone interact. energy: -1.875 local terms energy: -278.204027 where: bonds (distance) C4'-P energy: -51.351 bonds (distance) P-C4' energy: -43.178 flat angles C4'-P-C4' energy: -61.051 flat angles P-C4'-P energy: -40.793 tors. eta vs tors. theta energy: -81.831 Dist. restrs. and SS energy: 1.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -848.723277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.723277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.167900 (E_RNA) where: Base-Base interactions energy: -576.124 where: short stacking energy: -235.291 Base-Backbone interact. energy: -0.125 local terms energy: -273.918654 where: bonds (distance) C4'-P energy: -41.271 bonds (distance) P-C4' energy: -57.650 flat angles C4'-P-C4' energy: -68.081 flat angles P-C4'-P energy: -40.133 tors. eta vs tors. theta energy: -66.784 Dist. restrs. and SS energy: 1.445 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -804.045207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.045207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.253715 (E_RNA) where: Base-Base interactions energy: -562.545 where: short stacking energy: -223.759 Base-Backbone interact. energy: -1.973 local terms energy: -240.735013 where: bonds (distance) C4'-P energy: -41.776 bonds (distance) P-C4' energy: -44.716 flat angles C4'-P-C4' energy: -57.101 flat angles P-C4'-P energy: -35.164 tors. eta vs tors. theta energy: -61.979 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -760.773400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.773400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.311082 (E_RNA) where: Base-Base interactions energy: -509.073 where: short stacking energy: -209.392 Base-Backbone interact. energy: 0.283 local terms energy: -254.521500 where: bonds (distance) C4'-P energy: -61.180 bonds (distance) P-C4' energy: -50.593 flat angles C4'-P-C4' energy: -54.363 flat angles P-C4'-P energy: -36.689 tors. eta vs tors. theta energy: -51.696 Dist. restrs. and SS energy: 2.538 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -676.251286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.251286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.744917 (E_RNA) where: Base-Base interactions energy: -466.347 where: short stacking energy: -184.078 Base-Backbone interact. energy: 0.093 local terms energy: -212.491647 where: bonds (distance) C4'-P energy: -47.891 bonds (distance) P-C4' energy: -55.660 flat angles C4'-P-C4' energy: -50.684 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -32.657 Dist. restrs. and SS energy: 2.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -1104.233582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.233582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.294350 (E_RNA) where: Base-Base interactions energy: -777.845 where: short stacking energy: -326.847 Base-Backbone interact. energy: 1.293 local terms energy: -329.742823 where: bonds (distance) C4'-P energy: -63.186 bonds (distance) P-C4' energy: -48.140 flat angles C4'-P-C4' energy: -68.727 flat angles P-C4'-P energy: -47.892 tors. eta vs tors. theta energy: -101.799 Dist. restrs. and SS energy: 2.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -1081.454326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.454326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.554227 (E_RNA) where: Base-Base interactions energy: -737.206 where: short stacking energy: -293.000 Base-Backbone interact. energy: -2.664 local terms energy: -342.684363 where: bonds (distance) C4'-P energy: -63.694 bonds (distance) P-C4' energy: -63.133 flat angles C4'-P-C4' energy: -69.213 flat angles P-C4'-P energy: -51.494 tors. eta vs tors. theta energy: -95.150 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -1015.725862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.725862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.943279 (E_RNA) where: Base-Base interactions energy: -713.093 where: short stacking energy: -285.072 Base-Backbone interact. energy: -1.590 local terms energy: -302.260532 where: bonds (distance) C4'-P energy: -55.869 bonds (distance) P-C4' energy: -51.391 flat angles C4'-P-C4' energy: -68.631 flat angles P-C4'-P energy: -39.228 tors. eta vs tors. theta energy: -87.142 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -984.792547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.792547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.680236 (E_RNA) where: Base-Base interactions energy: -678.778 where: short stacking energy: -276.341 Base-Backbone interact. energy: -1.515 local terms energy: -305.387268 where: bonds (distance) C4'-P energy: -52.637 bonds (distance) P-C4' energy: -58.306 flat angles C4'-P-C4' energy: -67.303 flat angles P-C4'-P energy: -38.741 tors. eta vs tors. theta energy: -88.399 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -935.955572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.955572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.571351 (E_RNA) where: Base-Base interactions energy: -643.812 where: short stacking energy: -271.345 Base-Backbone interact. energy: -0.392 local terms energy: -292.367325 where: bonds (distance) C4'-P energy: -53.065 bonds (distance) P-C4' energy: -55.981 flat angles C4'-P-C4' energy: -70.328 flat angles P-C4'-P energy: -42.568 tors. eta vs tors. theta energy: -70.425 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -875.422326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.422326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.531789 (E_RNA) where: Base-Base interactions energy: -588.806 where: short stacking energy: -234.292 Base-Backbone interact. energy: -1.743 local terms energy: -285.982394 where: bonds (distance) C4'-P energy: -47.863 bonds (distance) P-C4' energy: -59.381 flat angles C4'-P-C4' energy: -62.489 flat angles P-C4'-P energy: -48.719 tors. eta vs tors. theta energy: -67.531 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -835.205356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.205356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.420735 (E_RNA) where: Base-Base interactions energy: -567.175 where: short stacking energy: -231.878 Base-Backbone interact. energy: -0.634 local terms energy: -268.611347 where: bonds (distance) C4'-P energy: -45.034 bonds (distance) P-C4' energy: -52.643 flat angles C4'-P-C4' energy: -65.626 flat angles P-C4'-P energy: -36.839 tors. eta vs tors. theta energy: -68.470 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -843.747338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.747338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.652918 (E_RNA) where: Base-Base interactions energy: -562.368 where: short stacking energy: -231.549 Base-Backbone interact. energy: -0.275 local terms energy: -282.009678 where: bonds (distance) C4'-P energy: -46.127 bonds (distance) P-C4' energy: -49.971 flat angles C4'-P-C4' energy: -68.511 flat angles P-C4'-P energy: -45.931 tors. eta vs tors. theta energy: -71.470 Dist. restrs. and SS energy: 0.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -785.497510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.497510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.339647 (E_RNA) where: Base-Base interactions energy: -533.965 where: short stacking energy: -227.061 Base-Backbone interact. energy: -0.805 local terms energy: -251.570285 where: bonds (distance) C4'-P energy: -41.567 bonds (distance) P-C4' energy: -50.570 flat angles C4'-P-C4' energy: -56.441 flat angles P-C4'-P energy: -39.129 tors. eta vs tors. theta energy: -63.863 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -706.423972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.423972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.803766 (E_RNA) where: Base-Base interactions energy: -480.449 where: short stacking energy: -197.501 Base-Backbone interact. energy: 2.428 local terms energy: -229.782894 where: bonds (distance) C4'-P energy: -45.141 bonds (distance) P-C4' energy: -54.139 flat angles C4'-P-C4' energy: -59.676 flat angles P-C4'-P energy: -33.920 tors. eta vs tors. theta energy: -36.907 Dist. restrs. and SS energy: 1.380 (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: 3 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -1107.751034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.751034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.702378 (E_RNA) where: Base-Base interactions energy: -744.990 where: short stacking energy: -326.591 Base-Backbone interact. energy: -0.448 local terms energy: -363.264046 where: bonds (distance) C4'-P energy: -68.541 bonds (distance) P-C4' energy: -66.633 flat angles C4'-P-C4' energy: -71.752 flat angles P-C4'-P energy: -52.320 tors. eta vs tors. theta energy: -104.019 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -1081.379605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.379605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.801370 (E_RNA) where: Base-Base interactions energy: -751.120 where: short stacking energy: -291.320 Base-Backbone interact. energy: -0.949 local terms energy: -329.732131 where: bonds (distance) C4'-P energy: -61.830 bonds (distance) P-C4' energy: -64.252 flat angles C4'-P-C4' energy: -59.753 flat angles P-C4'-P energy: -50.631 tors. eta vs tors. theta energy: -93.267 Dist. restrs. and SS energy: 0.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -1026.904603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.904603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.205207 (E_RNA) where: Base-Base interactions energy: -704.481 where: short stacking energy: -298.008 Base-Backbone interact. energy: -0.884 local terms energy: -322.840873 where: bonds (distance) C4'-P energy: -62.316 bonds (distance) P-C4' energy: -61.458 flat angles C4'-P-C4' energy: -65.926 flat angles P-C4'-P energy: -46.121 tors. eta vs tors. theta energy: -87.020 Dist. restrs. and SS energy: 1.301 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -1032.273184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.273184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.218871 (E_RNA) where: Base-Base interactions energy: -708.306 where: short stacking energy: -290.173 Base-Backbone interact. energy: -1.077 local terms energy: -323.835886 where: bonds (distance) C4'-P energy: -58.963 bonds (distance) P-C4' energy: -60.770 flat angles C4'-P-C4' energy: -71.076 flat angles P-C4'-P energy: -39.937 tors. eta vs tors. theta energy: -93.091 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -946.993079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -946.993079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.855253 (E_RNA) where: Base-Base interactions energy: -651.821 where: short stacking energy: -267.591 Base-Backbone interact. energy: -1.904 local terms energy: -294.130197 where: bonds (distance) C4'-P energy: -58.668 bonds (distance) P-C4' energy: -47.497 flat angles C4'-P-C4' energy: -69.762 flat angles P-C4'-P energy: -36.448 tors. eta vs tors. theta energy: -81.755 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -880.376798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.376798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.973737 (E_RNA) where: Base-Base interactions energy: -606.059 where: short stacking energy: -247.325 Base-Backbone interact. energy: 0.694 local terms energy: -275.607860 where: bonds (distance) C4'-P energy: -58.696 bonds (distance) P-C4' energy: -51.891 flat angles C4'-P-C4' energy: -67.987 flat angles P-C4'-P energy: -37.362 tors. eta vs tors. theta energy: -59.671 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -864.874628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.874628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -865.920981 (E_RNA) where: Base-Base interactions energy: -590.163 where: short stacking energy: -239.681 Base-Backbone interact. energy: -0.363 local terms energy: -275.394813 where: bonds (distance) C4'-P energy: -55.904 bonds (distance) P-C4' energy: -48.014 flat angles C4'-P-C4' energy: -56.400 flat angles P-C4'-P energy: -44.939 tors. eta vs tors. theta energy: -70.138 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -800.177466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.177466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.166202 (E_RNA) where: Base-Base interactions energy: -556.812 where: short stacking energy: -211.091 Base-Backbone interact. energy: 2.478 local terms energy: -246.832398 where: bonds (distance) C4'-P energy: -40.061 bonds (distance) P-C4' energy: -43.534 flat angles C4'-P-C4' energy: -65.016 flat angles P-C4'-P energy: -38.507 tors. eta vs tors. theta energy: -59.714 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -831.738733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.738733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.603776 (E_RNA) where: Base-Base interactions energy: -589.517 where: short stacking energy: -233.455 Base-Backbone interact. energy: -0.504 local terms energy: -243.583164 where: bonds (distance) C4'-P energy: -42.087 bonds (distance) P-C4' energy: -59.138 flat angles C4'-P-C4' energy: -44.201 flat angles P-C4'-P energy: -36.986 tors. eta vs tors. theta energy: -61.171 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -681.879682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.879682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.546893 (E_RNA) where: Base-Base interactions energy: -447.373 where: short stacking energy: -174.586 Base-Backbone interact. energy: -0.978 local terms energy: -234.195489 where: bonds (distance) C4'-P energy: -49.911 bonds (distance) P-C4' energy: -58.036 flat angles C4'-P-C4' energy: -53.077 flat angles P-C4'-P energy: -34.677 tors. eta vs tors. theta energy: -38.494 Dist. restrs. and SS energy: 0.667 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -1084.951658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.951658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.611763 (E_RNA) where: Base-Base interactions energy: -745.908 where: short stacking energy: -298.173 Base-Backbone interact. energy: -3.503 local terms energy: -336.200589 where: bonds (distance) C4'-P energy: -62.259 bonds (distance) P-C4' energy: -69.891 flat angles C4'-P-C4' energy: -63.721 flat angles P-C4'-P energy: -49.992 tors. eta vs tors. theta energy: -90.337 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -1068.138599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.138599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.602637 (E_RNA) where: Base-Base interactions energy: -737.940 where: short stacking energy: -325.355 Base-Backbone interact. energy: -0.234 local terms energy: -330.428286 where: bonds (distance) C4'-P energy: -53.110 bonds (distance) P-C4' energy: -59.805 flat angles C4'-P-C4' energy: -66.493 flat angles P-C4'-P energy: -54.457 tors. eta vs tors. theta energy: -96.563 Dist. restrs. and SS energy: 0.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -1045.707041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.707041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.494009 (E_RNA) where: Base-Base interactions energy: -723.472 where: short stacking energy: -294.291 Base-Backbone interact. energy: -2.582 local terms energy: -320.439880 where: bonds (distance) C4'-P energy: -52.687 bonds (distance) P-C4' energy: -61.853 flat angles C4'-P-C4' energy: -65.486 flat angles P-C4'-P energy: -48.900 tors. eta vs tors. theta energy: -91.514 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -983.784284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.784284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.122079 (E_RNA) where: Base-Base interactions energy: -666.681 where: short stacking energy: -280.370 Base-Backbone interact. energy: -1.971 local terms energy: -316.470114 where: bonds (distance) C4'-P energy: -53.047 bonds (distance) P-C4' energy: -62.786 flat angles C4'-P-C4' energy: -65.168 flat angles P-C4'-P energy: -46.364 tors. eta vs tors. theta energy: -89.106 Dist. restrs. and SS energy: 1.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -892.644889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.644889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.247161 (E_RNA) where: Base-Base interactions energy: -584.958 where: short stacking energy: -236.002 Base-Backbone interact. energy: -0.858 local terms energy: -307.431031 where: bonds (distance) C4'-P energy: -65.526 bonds (distance) P-C4' energy: -63.599 flat angles C4'-P-C4' energy: -72.285 flat angles P-C4'-P energy: -46.901 tors. eta vs tors. theta energy: -59.119 Dist. restrs. and SS energy: 0.602 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -952.120363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.120363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.990073 (E_RNA) where: Base-Base interactions energy: -664.815 where: short stacking energy: -275.109 Base-Backbone interact. energy: 3.851 local terms energy: -293.025944 where: bonds (distance) C4'-P energy: -60.149 bonds (distance) P-C4' energy: -46.857 flat angles C4'-P-C4' energy: -65.809 flat angles P-C4'-P energy: -40.786 tors. eta vs tors. theta energy: -79.425 Dist. restrs. and SS energy: 1.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -891.662446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.662446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.533481 (E_RNA) where: Base-Base interactions energy: -618.638 where: short stacking energy: -263.164 Base-Backbone interact. energy: -0.877 local terms energy: -273.018087 where: bonds (distance) C4'-P energy: -35.771 bonds (distance) P-C4' energy: -55.250 flat angles C4'-P-C4' energy: -66.168 flat angles P-C4'-P energy: -46.428 tors. eta vs tors. theta energy: -69.400 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -824.310793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.310793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.244863 (E_RNA) where: Base-Base interactions energy: -558.533 where: short stacking energy: -247.696 Base-Backbone interact. energy: 1.580 local terms energy: -268.292286 where: bonds (distance) C4'-P energy: -43.252 bonds (distance) P-C4' energy: -57.713 flat angles C4'-P-C4' energy: -64.070 flat angles P-C4'-P energy: -33.434 tors. eta vs tors. theta energy: -69.823 Dist. restrs. and SS energy: 0.934 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -786.998999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.998999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.380601 (E_RNA) where: Base-Base interactions energy: -554.942 where: short stacking energy: -222.703 Base-Backbone interact. energy: 3.480 local terms energy: -236.918618 where: bonds (distance) C4'-P energy: -44.469 bonds (distance) P-C4' energy: -60.072 flat angles C4'-P-C4' energy: -57.204 flat angles P-C4'-P energy: -25.304 tors. eta vs tors. theta energy: -49.869 Dist. restrs. and SS energy: 1.382 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -686.244967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.244967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.124624 (E_RNA) where: Base-Base interactions energy: -482.680 where: short stacking energy: -187.351 Base-Backbone interact. energy: -1.721 local terms energy: -203.724073 where: bonds (distance) C4'-P energy: -43.446 bonds (distance) P-C4' energy: -49.629 flat angles C4'-P-C4' energy: -45.949 flat angles P-C4'-P energy: -26.132 tors. eta vs tors. theta energy: -38.568 Dist. restrs. and SS energy: 1.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -1089.924996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.924996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.876349 (E_RNA) where: Base-Base interactions energy: -758.673 where: short stacking energy: -313.104 Base-Backbone interact. energy: -5.232 local terms energy: -326.972054 where: bonds (distance) C4'-P energy: -50.312 bonds (distance) P-C4' energy: -60.879 flat angles C4'-P-C4' energy: -76.382 flat angles P-C4'-P energy: -48.817 tors. eta vs tors. theta energy: -90.583 Dist. restrs. and SS energy: 0.951 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -1074.565641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.565641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.272729 (E_RNA) where: Base-Base interactions energy: -740.003 where: short stacking energy: -318.306 Base-Backbone interact. energy: -0.136 local terms energy: -335.133205 where: bonds (distance) C4'-P energy: -55.991 bonds (distance) P-C4' energy: -55.634 flat angles C4'-P-C4' energy: -72.446 flat angles P-C4'-P energy: -51.125 tors. eta vs tors. theta energy: -99.938 Dist. restrs. and SS energy: 0.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -1031.771150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.771150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.377288 (E_RNA) where: Base-Base interactions energy: -703.779 where: short stacking energy: -285.049 Base-Backbone interact. energy: -1.173 local terms energy: -327.424838 where: bonds (distance) C4'-P energy: -63.229 bonds (distance) P-C4' energy: -67.740 flat angles C4'-P-C4' energy: -64.311 flat angles P-C4'-P energy: -42.087 tors. eta vs tors. theta energy: -90.057 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -998.512231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.512231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.936932 (E_RNA) where: Base-Base interactions energy: -684.131 where: short stacking energy: -285.411 Base-Backbone interact. energy: -1.347 local terms energy: -314.458801 where: bonds (distance) C4'-P energy: -54.873 bonds (distance) P-C4' energy: -59.812 flat angles C4'-P-C4' energy: -65.068 flat angles P-C4'-P energy: -46.517 tors. eta vs tors. theta energy: -88.190 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -919.896122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.896122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.518299 (E_RNA) where: Base-Base interactions energy: -621.072 where: short stacking energy: -265.694 Base-Backbone interact. energy: -1.145 local terms energy: -298.301831 where: bonds (distance) C4'-P energy: -56.220 bonds (distance) P-C4' energy: -63.643 flat angles C4'-P-C4' energy: -58.197 flat angles P-C4'-P energy: -46.728 tors. eta vs tors. theta energy: -73.514 Dist. restrs. and SS energy: 0.622 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -909.100737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.100737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.007397 (E_RNA) where: Base-Base interactions energy: -617.652 where: short stacking energy: -241.372 Base-Backbone interact. energy: -0.665 local terms energy: -291.690832 where: bonds (distance) C4'-P energy: -52.518 bonds (distance) P-C4' energy: -65.104 flat angles C4'-P-C4' energy: -56.049 flat angles P-C4'-P energy: -39.549 tors. eta vs tors. theta energy: -78.471 Dist. restrs. and SS energy: 0.907 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -888.835268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.835268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.387283 (E_RNA) where: Base-Base interactions energy: -606.039 where: short stacking energy: -263.367 Base-Backbone interact. energy: -1.157 local terms energy: -282.191076 where: bonds (distance) C4'-P energy: -57.329 bonds (distance) P-C4' energy: -55.934 flat angles C4'-P-C4' energy: -56.593 flat angles P-C4'-P energy: -39.765 tors. eta vs tors. theta energy: -72.570 Dist. restrs. and SS energy: 0.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -811.976056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.976056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.801428 (E_RNA) where: Base-Base interactions energy: -548.938 where: short stacking energy: -239.361 Base-Backbone interact. energy: -0.702 local terms energy: -264.161088 where: bonds (distance) C4'-P energy: -48.180 bonds (distance) P-C4' energy: -44.986 flat angles C4'-P-C4' energy: -60.106 flat angles P-C4'-P energy: -40.523 tors. eta vs tors. theta energy: -70.366 Dist. restrs. and SS energy: 1.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -777.458758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.458758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.323584 (E_RNA) where: Base-Base interactions energy: -516.344 where: short stacking energy: -225.637 Base-Backbone interact. energy: -0.165 local terms energy: -262.815042 where: bonds (distance) C4'-P energy: -47.758 bonds (distance) P-C4' energy: -47.354 flat angles C4'-P-C4' energy: -61.790 flat angles P-C4'-P energy: -42.309 tors. eta vs tors. theta energy: -63.605 Dist. restrs. and SS energy: 1.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -665.600463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.600463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.624373 (E_RNA) where: Base-Base interactions energy: -464.247 where: short stacking energy: -186.347 Base-Backbone interact. energy: 1.339 local terms energy: -203.715962 where: bonds (distance) C4'-P energy: -36.123 bonds (distance) P-C4' energy: -46.069 flat angles C4'-P-C4' energy: -50.740 flat angles P-C4'-P energy: -30.410 tors. eta vs tors. theta energy: -40.375 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -1121.034370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.034370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.208518 (E_RNA) where: Base-Base interactions energy: -755.643 where: short stacking energy: -333.632 Base-Backbone interact. energy: -1.995 local terms energy: -364.570718 where: bonds (distance) C4'-P energy: -66.553 bonds (distance) P-C4' energy: -68.445 flat angles C4'-P-C4' energy: -77.230 flat angles P-C4'-P energy: -47.498 tors. eta vs tors. theta energy: -104.844 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -1106.913780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.913780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.837764 (E_RNA) where: Base-Base interactions energy: -768.973 where: short stacking energy: -316.363 Base-Backbone interact. energy: -1.178 local terms energy: -337.687581 where: bonds (distance) C4'-P energy: -64.351 bonds (distance) P-C4' energy: -62.432 flat angles C4'-P-C4' energy: -64.583 flat angles P-C4'-P energy: -48.092 tors. eta vs tors. theta energy: -98.230 Dist. restrs. and SS energy: 0.924 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -1037.147016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.147016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.637386 (E_RNA) where: Base-Base interactions energy: -711.832 where: short stacking energy: -311.376 Base-Backbone interact. energy: -2.333 local terms energy: -325.472130 where: bonds (distance) C4'-P energy: -59.793 bonds (distance) P-C4' energy: -55.334 flat angles C4'-P-C4' energy: -72.487 flat angles P-C4'-P energy: -47.815 tors. eta vs tors. theta energy: -90.045 Dist. restrs. and SS energy: 2.490 (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: 7 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -1005.990902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.990902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.213399 (E_RNA) where: Base-Base interactions energy: -697.706 where: short stacking energy: -301.875 Base-Backbone interact. energy: -0.285 local terms energy: -309.222716 where: bonds (distance) C4'-P energy: -54.801 bonds (distance) P-C4' energy: -58.023 flat angles C4'-P-C4' energy: -65.994 flat angles P-C4'-P energy: -39.273 tors. eta vs tors. theta energy: -91.131 Dist. restrs. and SS energy: 1.222 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -922.648802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.648802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.125371 (E_RNA) where: Base-Base interactions energy: -626.166 where: short stacking energy: -258.558 Base-Backbone interact. energy: -0.771 local terms energy: -297.188425 where: bonds (distance) C4'-P energy: -59.090 bonds (distance) P-C4' energy: -55.633 flat angles C4'-P-C4' energy: -63.564 flat angles P-C4'-P energy: -44.469 tors. eta vs tors. theta energy: -74.432 Dist. restrs. and SS energy: 1.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -920.535395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.535395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.315752 (E_RNA) where: Base-Base interactions energy: -638.032 where: short stacking energy: -256.662 Base-Backbone interact. energy: -0.319 local terms energy: -282.965029 where: bonds (distance) C4'-P energy: -42.747 bonds (distance) P-C4' energy: -58.283 flat angles C4'-P-C4' energy: -66.175 flat angles P-C4'-P energy: -45.656 tors. eta vs tors. theta energy: -70.103 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -910.339592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.339592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.313897 (E_RNA) where: Base-Base interactions energy: -614.531 where: short stacking energy: -254.303 Base-Backbone interact. energy: -1.791 local terms energy: -294.992466 where: bonds (distance) C4'-P energy: -56.377 bonds (distance) P-C4' energy: -50.852 flat angles C4'-P-C4' energy: -63.618 flat angles P-C4'-P energy: -41.748 tors. eta vs tors. theta energy: -82.397 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -891.559786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.559786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.817450 (E_RNA) where: Base-Base interactions energy: -588.799 where: short stacking energy: -245.108 Base-Backbone interact. energy: -1.665 local terms energy: -303.353670 where: bonds (distance) C4'-P energy: -61.416 bonds (distance) P-C4' energy: -61.027 flat angles C4'-P-C4' energy: -63.550 flat angles P-C4'-P energy: -40.780 tors. eta vs tors. theta energy: -76.581 Dist. restrs. and SS energy: 2.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -707.499989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.499989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.128912 (E_RNA) where: Base-Base interactions energy: -501.824 where: short stacking energy: -188.908 Base-Backbone interact. energy: -0.656 local terms energy: -206.648548 where: bonds (distance) C4'-P energy: -51.273 bonds (distance) P-C4' energy: -56.210 flat angles C4'-P-C4' energy: -36.543 flat angles P-C4'-P energy: -29.119 tors. eta vs tors. theta energy: -33.504 Dist. restrs. and SS energy: 1.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -738.477945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.477945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.854547 (E_RNA) where: Base-Base interactions energy: -503.285 where: short stacking energy: -202.989 Base-Backbone interact. energy: -0.437 local terms energy: -236.132619 where: bonds (distance) C4'-P energy: -47.962 bonds (distance) P-C4' energy: -64.669 flat angles C4'-P-C4' energy: -57.134 flat angles P-C4'-P energy: -16.926 tors. eta vs tors. theta energy: -49.442 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -1125.461066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.461066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.702587 (E_RNA) where: Base-Base interactions energy: -760.667 where: short stacking energy: -323.721 Base-Backbone interact. energy: -4.310 local terms energy: -360.725505 where: bonds (distance) C4'-P energy: -66.741 bonds (distance) P-C4' energy: -68.711 flat angles C4'-P-C4' energy: -82.002 flat angles P-C4'-P energy: -41.528 tors. eta vs tors. theta energy: -101.744 Dist. restrs. and SS energy: 0.242 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -1101.204441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.204441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.909558 (E_RNA) where: Base-Base interactions energy: -757.196 where: short stacking energy: -319.207 Base-Backbone interact. energy: -0.421 local terms energy: -345.292300 where: bonds (distance) C4'-P energy: -63.677 bonds (distance) P-C4' energy: -63.288 flat angles C4'-P-C4' energy: -74.632 flat angles P-C4'-P energy: -44.564 tors. eta vs tors. theta energy: -99.131 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -1051.057560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.057560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.209552 (E_RNA) where: Base-Base interactions energy: -721.400 where: short stacking energy: -297.309 Base-Backbone interact. energy: -1.011 local terms energy: -329.798828 where: bonds (distance) C4'-P energy: -53.816 bonds (distance) P-C4' energy: -57.019 flat angles C4'-P-C4' energy: -77.457 flat angles P-C4'-P energy: -45.069 tors. eta vs tors. theta energy: -96.438 Dist. restrs. and SS energy: 1.152 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -1015.519522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.519522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.948473 (E_RNA) where: Base-Base interactions energy: -691.712 where: short stacking energy: -311.618 Base-Backbone interact. energy: -0.678 local terms energy: -324.559002 where: bonds (distance) C4'-P energy: -55.381 bonds (distance) P-C4' energy: -61.583 flat angles C4'-P-C4' energy: -69.035 flat angles P-C4'-P energy: -48.130 tors. eta vs tors. theta energy: -90.430 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -960.669301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.669301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.328768 (E_RNA) where: Base-Base interactions energy: -669.909 where: short stacking energy: -264.358 Base-Backbone interact. energy: -1.399 local terms energy: -290.021030 where: bonds (distance) C4'-P energy: -48.987 bonds (distance) P-C4' energy: -55.631 flat angles C4'-P-C4' energy: -56.033 flat angles P-C4'-P energy: -45.835 tors. eta vs tors. theta energy: -83.535 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -909.512294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.512294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.834905 (E_RNA) where: Base-Base interactions energy: -627.569 where: short stacking energy: -260.938 Base-Backbone interact. energy: -1.197 local terms energy: -282.068316 where: bonds (distance) C4'-P energy: -54.259 bonds (distance) P-C4' energy: -50.176 flat angles C4'-P-C4' energy: -68.183 flat angles P-C4'-P energy: -39.100 tors. eta vs tors. theta energy: -70.349 Dist. restrs. and SS energy: 1.323 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -859.536531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.536531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.915903 (E_RNA) where: Base-Base interactions energy: -592.765 where: short stacking energy: -223.290 Base-Backbone interact. energy: -2.718 local terms energy: -265.432331 where: bonds (distance) C4'-P energy: -59.396 bonds (distance) P-C4' energy: -44.808 flat angles C4'-P-C4' energy: -58.563 flat angles P-C4'-P energy: -46.658 tors. eta vs tors. theta energy: -56.008 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -902.623186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.623186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.805997 (E_RNA) where: Base-Base interactions energy: -600.611 where: short stacking energy: -236.282 Base-Backbone interact. energy: -1.111 local terms energy: -302.084351 where: bonds (distance) C4'-P energy: -60.534 bonds (distance) P-C4' energy: -65.980 flat angles C4'-P-C4' energy: -57.494 flat angles P-C4'-P energy: -43.082 tors. eta vs tors. theta energy: -74.995 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -806.492051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.492051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.818243 (E_RNA) where: Base-Base interactions energy: -560.498 where: short stacking energy: -205.385 Base-Backbone interact. energy: 1.623 local terms energy: -248.943489 where: bonds (distance) C4'-P energy: -60.332 bonds (distance) P-C4' energy: -44.464 flat angles C4'-P-C4' energy: -48.512 flat angles P-C4'-P energy: -37.053 tors. eta vs tors. theta energy: -58.583 Dist. restrs. and SS energy: 1.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -744.802843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.802843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.008247 (E_RNA) where: Base-Base interactions energy: -485.241 where: short stacking energy: -195.888 Base-Backbone interact. energy: -1.342 local terms energy: -259.424561 where: bonds (distance) C4'-P energy: -52.841 bonds (distance) P-C4' energy: -55.050 flat angles C4'-P-C4' energy: -61.864 flat angles P-C4'-P energy: -35.105 tors. eta vs tors. theta energy: -54.564 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -1104.059862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.059862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.609965 (E_RNA) where: Base-Base interactions energy: -752.033 where: short stacking energy: -315.599 Base-Backbone interact. energy: -1.034 local terms energy: -351.542444 where: bonds (distance) C4'-P energy: -60.311 bonds (distance) P-C4' energy: -58.722 flat angles C4'-P-C4' energy: -75.891 flat angles P-C4'-P energy: -51.472 tors. eta vs tors. theta energy: -105.147 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -1089.924021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.924021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.979427 (E_RNA) where: Base-Base interactions energy: -727.829 where: short stacking energy: -306.738 Base-Backbone interact. energy: -2.903 local terms energy: -360.247149 where: bonds (distance) C4'-P energy: -66.973 bonds (distance) P-C4' energy: -66.839 flat angles C4'-P-C4' energy: -79.162 flat angles P-C4'-P energy: -49.362 tors. eta vs tors. theta energy: -97.912 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -1058.872787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.872787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.940177 (E_RNA) where: Base-Base interactions energy: -731.910 where: short stacking energy: -297.275 Base-Backbone interact. energy: -0.529 local terms energy: -327.500614 where: bonds (distance) C4'-P energy: -59.302 bonds (distance) P-C4' energy: -53.626 flat angles C4'-P-C4' energy: -75.986 flat angles P-C4'-P energy: -46.297 tors. eta vs tors. theta energy: -92.290 Dist. restrs. and SS energy: 1.067 (S_DIST_RNA) chem. 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: -991.999742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.999742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.787298 (E_RNA) where: Base-Base interactions energy: -704.513 where: short stacking energy: -267.474 Base-Backbone interact. energy: 0.220 local terms energy: -288.493947 where: bonds (distance) C4'-P energy: -49.491 bonds (distance) P-C4' energy: -59.234 flat angles C4'-P-C4' energy: -61.451 flat angles P-C4'-P energy: -42.183 tors. eta vs tors. theta energy: -76.136 Dist. restrs. and SS energy: 0.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -940.219544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.219544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.424800 (E_RNA) where: Base-Base interactions energy: -646.496 where: short stacking energy: -248.739 Base-Backbone interact. energy: -2.743 local terms energy: -292.185673 where: bonds (distance) C4'-P energy: -53.818 bonds (distance) P-C4' energy: -58.826 flat angles C4'-P-C4' energy: -66.586 flat angles P-C4'-P energy: -36.501 tors. eta vs tors. theta energy: -76.454 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -930.020059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.020059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.555835 (E_RNA) where: Base-Base interactions energy: -632.449 where: short stacking energy: -271.916 Base-Backbone interact. energy: 0.827 local terms energy: -300.934174 where: bonds (distance) C4'-P energy: -57.975 bonds (distance) P-C4' energy: -61.412 flat angles C4'-P-C4' energy: -69.999 flat angles P-C4'-P energy: -34.379 tors. eta vs tors. theta energy: -77.169 Dist. restrs. and SS energy: 2.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -854.602145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.602145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.284298 (E_RNA) where: Base-Base interactions energy: -578.006 where: short stacking energy: -245.275 Base-Backbone interact. energy: 0.210 local terms energy: -277.488445 where: bonds (distance) C4'-P energy: -62.283 bonds (distance) P-C4' energy: -52.739 flat angles C4'-P-C4' energy: -55.021 flat angles P-C4'-P energy: -46.069 tors. eta vs tors. theta energy: -61.376 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -828.517864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.517864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.103782 (E_RNA) where: Base-Base interactions energy: -563.564 where: short stacking energy: -250.099 Base-Backbone interact. energy: -0.196 local terms energy: -265.344032 where: bonds (distance) C4'-P energy: -45.915 bonds (distance) P-C4' energy: -58.304 flat angles C4'-P-C4' energy: -60.221 flat angles P-C4'-P energy: -35.368 tors. eta vs tors. theta energy: -65.537 Dist. restrs. and SS energy: 0.586 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -807.717006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.717006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.314575 (E_RNA) where: Base-Base interactions energy: -565.498 where: short stacking energy: -221.974 Base-Backbone interact. energy: 1.108 local terms energy: -243.924839 where: bonds (distance) C4'-P energy: -52.907 bonds (distance) P-C4' energy: -42.661 flat angles C4'-P-C4' energy: -54.059 flat angles P-C4'-P energy: -29.298 tors. eta vs tors. theta energy: -65.000 Dist. restrs. and SS energy: 0.598 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -690.846752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.846752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.429716 (E_RNA) where: Base-Base interactions energy: -476.357 where: short stacking energy: -187.128 Base-Backbone interact. energy: -1.815 local terms energy: -214.257994 where: bonds (distance) C4'-P energy: -39.798 bonds (distance) P-C4' energy: -51.914 flat angles C4'-P-C4' energy: -56.217 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -42.194 Dist. restrs. and SS energy: 1.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -1115.250314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.250314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1115.797316 (E_RNA) where: Base-Base interactions energy: -776.179 where: short stacking energy: -320.089 Base-Backbone interact. energy: -1.328 local terms energy: -338.290223 where: bonds (distance) C4'-P energy: -70.890 bonds (distance) P-C4' energy: -54.050 flat angles C4'-P-C4' energy: -67.437 flat angles P-C4'-P energy: -48.678 tors. eta vs tors. theta energy: -97.236 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -1083.677750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.677750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1084.225034 (E_RNA) where: Base-Base interactions energy: -739.384 where: short stacking energy: -311.584 Base-Backbone interact. energy: -2.146 local terms energy: -342.694252 where: bonds (distance) C4'-P energy: -62.455 bonds (distance) P-C4' energy: -59.287 flat angles C4'-P-C4' energy: -70.180 flat angles P-C4'-P energy: -51.530 tors. eta vs tors. theta energy: -99.243 Dist. restrs. and SS energy: 0.547 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -1056.004383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.004383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.859219 (E_RNA) where: Base-Base interactions energy: -718.887 where: short stacking energy: -304.985 Base-Backbone interact. energy: -0.814 local terms energy: -337.158506 where: bonds (distance) C4'-P energy: -58.271 bonds (distance) P-C4' energy: -65.568 flat angles C4'-P-C4' energy: -75.285 flat angles P-C4'-P energy: -44.797 tors. eta vs tors. theta energy: -93.237 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -1017.509389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.509389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.117118 (E_RNA) where: Base-Base interactions energy: -706.530 where: short stacking energy: -296.142 Base-Backbone interact. energy: -0.072 local terms energy: -311.514484 where: bonds (distance) C4'-P energy: -48.692 bonds (distance) P-C4' energy: -62.057 flat angles C4'-P-C4' energy: -64.469 flat angles P-C4'-P energy: -47.227 tors. eta vs tors. theta energy: -89.069 Dist. restrs. and SS energy: 0.608 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -929.204740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.204740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.914719 (E_RNA) where: Base-Base interactions energy: -638.740 where: short stacking energy: -277.103 Base-Backbone interact. energy: 1.089 local terms energy: -293.263007 where: bonds (distance) C4'-P energy: -52.868 bonds (distance) P-C4' energy: -53.916 flat angles C4'-P-C4' energy: -68.664 flat angles P-C4'-P energy: -41.419 tors. eta vs tors. theta energy: -76.397 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -871.099281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.099281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.104066 (E_RNA) where: Base-Base interactions energy: -583.552 where: short stacking energy: -260.065 Base-Backbone interact. energy: -0.782 local terms energy: -287.770343 where: bonds (distance) C4'-P energy: -56.536 bonds (distance) P-C4' energy: -53.924 flat angles C4'-P-C4' energy: -59.627 flat angles P-C4'-P energy: -34.871 tors. eta vs tors. theta energy: -82.812 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -862.177714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.177714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.815221 (E_RNA) where: Base-Base interactions energy: -597.764 where: short stacking energy: -239.158 Base-Backbone interact. energy: -1.187 local terms energy: -263.863935 where: bonds (distance) C4'-P energy: -62.229 bonds (distance) P-C4' energy: -35.075 flat angles C4'-P-C4' energy: -59.783 flat angles P-C4'-P energy: -40.857 tors. eta vs tors. theta energy: -65.920 Dist. restrs. and SS energy: 0.638 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -806.478686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.478686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.496553 (E_RNA) where: Base-Base interactions energy: -562.676 where: short stacking energy: -230.742 Base-Backbone interact. energy: -1.199 local terms energy: -243.621244 where: bonds (distance) C4'-P energy: -46.999 bonds (distance) P-C4' energy: -37.033 flat angles C4'-P-C4' energy: -65.895 flat angles P-C4'-P energy: -42.256 tors. eta vs tors. theta energy: -51.439 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -807.517648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.517648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.595951 (E_RNA) where: Base-Base interactions energy: -546.500 where: short stacking energy: -203.892 Base-Backbone interact. energy: 2.409 local terms energy: -264.505860 where: bonds (distance) C4'-P energy: -46.124 bonds (distance) P-C4' energy: -61.120 flat angles C4'-P-C4' energy: -58.407 flat angles P-C4'-P energy: -40.157 tors. eta vs tors. theta energy: -58.698 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -720.153339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.153339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.668043 (E_RNA) where: Base-Base interactions energy: -490.616 where: short stacking energy: -183.801 Base-Backbone interact. energy: -0.105 local terms energy: -229.947302 where: bonds (distance) C4'-P energy: -43.165 bonds (distance) P-C4' energy: -49.317 flat angles C4'-P-C4' energy: -49.175 flat angles P-C4'-P energy: -38.765 tors. eta vs tors. theta energy: -49.524 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -1108.719739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.719739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.901979 (E_RNA) where: Base-Base interactions energy: -756.482 where: short stacking energy: -322.834 Base-Backbone interact. energy: -0.610 local terms energy: -352.810113 where: bonds (distance) C4'-P energy: -65.462 bonds (distance) P-C4' energy: -70.017 flat angles C4'-P-C4' energy: -67.726 flat angles P-C4'-P energy: -51.003 tors. eta vs tors. theta energy: -98.603 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -1088.883607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.883607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.946927 (E_RNA) where: Base-Base interactions energy: -751.604 where: short stacking energy: -304.928 Base-Backbone interact. energy: -5.986 local terms energy: -332.357345 where: bonds (distance) C4'-P energy: -57.294 bonds (distance) P-C4' energy: -61.654 flat angles C4'-P-C4' energy: -70.546 flat angles P-C4'-P energy: -46.418 tors. eta vs tors. theta energy: -96.445 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -1035.197778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.197778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.933106 (E_RNA) where: Base-Base interactions energy: -711.489 where: short stacking energy: -305.104 Base-Backbone interact. energy: -1.577 local terms energy: -322.867321 where: bonds (distance) C4'-P energy: -64.847 bonds (distance) P-C4' energy: -52.998 flat angles C4'-P-C4' energy: -72.699 flat angles P-C4'-P energy: -43.143 tors. eta vs tors. theta energy: -89.181 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -1030.602274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.602274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.436501 (E_RNA) where: Base-Base interactions energy: -721.450 where: short stacking energy: -291.932 Base-Backbone interact. energy: -1.799 local terms energy: -309.187521 where: bonds (distance) C4'-P energy: -55.928 bonds (distance) P-C4' energy: -52.919 flat angles C4'-P-C4' energy: -62.015 flat angles P-C4'-P energy: -46.485 tors. eta vs tors. theta energy: -91.841 Dist. restrs. and SS energy: 1.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -915.377710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.377710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.020737 (E_RNA) where: Base-Base interactions energy: -620.841 where: short stacking energy: -260.839 Base-Backbone interact. energy: -0.306 local terms energy: -294.873274 where: bonds (distance) C4'-P energy: -58.547 bonds (distance) P-C4' energy: -62.727 flat angles C4'-P-C4' energy: -65.508 flat angles P-C4'-P energy: -41.136 tors. eta vs tors. theta energy: -66.955 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -895.477652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.477652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.770665 (E_RNA) where: Base-Base interactions energy: -609.669 where: short stacking energy: -253.471 Base-Backbone interact. energy: 1.912 local terms energy: -288.013322 where: bonds (distance) C4'-P energy: -46.726 bonds (distance) P-C4' energy: -59.034 flat angles C4'-P-C4' energy: -64.076 flat angles P-C4'-P energy: -42.334 tors. eta vs tors. theta energy: -75.843 Dist. restrs. and SS energy: 0.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -880.414406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.414406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.942514 (E_RNA) where: Base-Base interactions energy: -583.385 where: short stacking energy: -246.832 Base-Backbone interact. energy: -0.363 local terms energy: -297.193887 where: bonds (distance) C4'-P energy: -61.224 bonds (distance) P-C4' energy: -56.653 flat angles C4'-P-C4' energy: -56.590 flat angles P-C4'-P energy: -45.491 tors. eta vs tors. theta energy: -77.235 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -798.194494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.194494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.651105 (E_RNA) where: Base-Base interactions energy: -524.512 where: short stacking energy: -209.861 Base-Backbone interact. energy: 1.867 local terms energy: -276.006673 where: bonds (distance) C4'-P energy: -49.163 bonds (distance) P-C4' energy: -57.194 flat angles C4'-P-C4' energy: -68.259 flat angles P-C4'-P energy: -45.866 tors. eta vs tors. theta energy: -55.524 Dist. restrs. and SS energy: 0.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -799.055769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.055769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.981884 (E_RNA) where: Base-Base interactions energy: -535.129 where: short stacking energy: -209.378 Base-Backbone interact. energy: -2.011 local terms energy: -262.842115 where: bonds (distance) C4'-P energy: -51.598 bonds (distance) P-C4' energy: -54.474 flat angles C4'-P-C4' energy: -56.876 flat angles P-C4'-P energy: -44.093 tors. eta vs tors. theta energy: -55.802 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -724.542874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.542874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.994910 (E_RNA) where: Base-Base interactions energy: -484.209 where: short stacking energy: -189.562 Base-Backbone interact. energy: -1.285 local terms energy: -240.500965 where: bonds (distance) C4'-P energy: -52.583 bonds (distance) P-C4' energy: -57.652 flat angles C4'-P-C4' energy: -57.932 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -50.284 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -1109.840558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.840558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.068197 (E_RNA) where: Base-Base interactions energy: -759.156 where: short stacking energy: -309.875 Base-Backbone interact. energy: -1.651 local terms energy: -350.261777 where: bonds (distance) C4'-P energy: -66.966 bonds (distance) P-C4' energy: -63.771 flat angles C4'-P-C4' energy: -74.742 flat angles P-C4'-P energy: -42.206 tors. eta vs tors. theta energy: -102.578 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -1090.324081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.324081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.637902 (E_RNA) where: Base-Base interactions energy: -756.840 where: short stacking energy: -307.973 Base-Backbone interact. energy: 0.467 local terms energy: -335.264984 where: bonds (distance) C4'-P energy: -63.707 bonds (distance) P-C4' energy: -62.934 flat angles C4'-P-C4' energy: -74.739 flat angles P-C4'-P energy: -39.846 tors. eta vs tors. theta energy: -94.039 Dist. restrs. and SS energy: 1.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -1033.387466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.387466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.568400 (E_RNA) where: Base-Base interactions energy: -700.206 where: short stacking energy: -294.364 Base-Backbone interact. energy: -0.818 local terms energy: -333.544270 where: bonds (distance) C4'-P energy: -62.931 bonds (distance) P-C4' energy: -68.732 flat angles C4'-P-C4' energy: -66.842 flat angles P-C4'-P energy: -48.475 tors. eta vs tors. theta energy: -86.565 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -972.881552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.881552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.008510 (E_RNA) where: Base-Base interactions energy: -646.844 where: short stacking energy: -272.534 Base-Backbone interact. energy: 2.314 local terms energy: -329.478247 where: bonds (distance) C4'-P energy: -57.114 bonds (distance) P-C4' energy: -62.663 flat angles C4'-P-C4' energy: -70.571 flat angles P-C4'-P energy: -51.567 tors. eta vs tors. theta energy: -87.563 Dist. restrs. and SS energy: 1.127 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -912.023518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.023518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.459521 (E_RNA) where: Base-Base interactions energy: -612.830 where: short stacking energy: -252.780 Base-Backbone interact. energy: 0.592 local terms energy: -301.221936 where: bonds (distance) C4'-P energy: -59.054 bonds (distance) P-C4' energy: -60.727 flat angles C4'-P-C4' energy: -59.929 flat angles P-C4'-P energy: -47.087 tors. eta vs tors. theta energy: -74.425 Dist. restrs. and SS energy: 1.436 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -911.276251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.276251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.606451 (E_RNA) where: Base-Base interactions energy: -612.678 where: short stacking energy: -259.580 Base-Backbone interact. energy: -1.878 local terms energy: -297.050358 where: bonds (distance) C4'-P energy: -56.698 bonds (distance) P-C4' energy: -57.303 flat angles C4'-P-C4' energy: -65.716 flat angles P-C4'-P energy: -40.993 tors. eta vs tors. theta energy: -76.340 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -911.595468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.595468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.680214 (E_RNA) where: Base-Base interactions energy: -621.729 where: short stacking energy: -255.672 Base-Backbone interact. energy: 0.044 local terms energy: -290.994389 where: bonds (distance) C4'-P energy: -43.197 bonds (distance) P-C4' energy: -50.108 flat angles C4'-P-C4' energy: -65.589 flat angles P-C4'-P energy: -49.699 tors. eta vs tors. theta energy: -82.401 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -812.002685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.002685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.632927 (E_RNA) where: Base-Base interactions energy: -554.403 where: short stacking energy: -226.583 Base-Backbone interact. energy: -0.037 local terms energy: -258.192116 where: bonds (distance) C4'-P energy: -51.119 bonds (distance) P-C4' energy: -54.339 flat angles C4'-P-C4' energy: -43.237 flat angles P-C4'-P energy: -47.697 tors. eta vs tors. theta energy: -61.801 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -803.048252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.048252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.707412 (E_RNA) where: Base-Base interactions energy: -528.756 where: short stacking energy: -216.080 Base-Backbone interact. energy: -0.084 local terms energy: -274.867511 where: bonds (distance) C4'-P energy: -46.322 bonds (distance) P-C4' energy: -53.058 flat angles C4'-P-C4' energy: -60.688 flat angles P-C4'-P energy: -40.343 tors. eta vs tors. theta energy: -74.456 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -751.393497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.393497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.901257 (E_RNA) where: Base-Base interactions energy: -517.706 where: short stacking energy: -208.892 Base-Backbone interact. energy: -2.823 local terms energy: -231.372124 where: bonds (distance) C4'-P energy: -37.013 bonds (distance) P-C4' energy: -51.229 flat angles C4'-P-C4' energy: -55.906 flat angles P-C4'-P energy: -37.435 tors. eta vs tors. theta energy: -49.789 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -1096.332866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.332866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.407104 (E_RNA) where: Base-Base interactions energy: -744.975 where: short stacking energy: -330.828 Base-Backbone interact. energy: 0.537 local terms energy: -352.969481 where: bonds (distance) C4'-P energy: -59.777 bonds (distance) P-C4' energy: -67.988 flat angles C4'-P-C4' energy: -74.078 flat angles P-C4'-P energy: -51.705 tors. eta vs tors. theta energy: -99.421 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -1108.116454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.116454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.506713 (E_RNA) where: Base-Base interactions energy: -773.017 where: short stacking energy: -321.102 Base-Backbone interact. energy: 0.038 local terms energy: -336.527060 where: bonds (distance) C4'-P energy: -61.381 bonds (distance) P-C4' energy: -61.528 flat angles C4'-P-C4' energy: -73.092 flat angles P-C4'-P energy: -48.919 tors. eta vs tors. theta energy: -91.607 Dist. restrs. and SS energy: 1.390 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -1055.591832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.591832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.309319 (E_RNA) where: Base-Base interactions energy: -718.193 where: short stacking energy: -314.168 Base-Backbone interact. energy: -0.747 local terms energy: -337.369794 where: bonds (distance) C4'-P energy: -52.969 bonds (distance) P-C4' energy: -62.553 flat angles C4'-P-C4' energy: -73.782 flat angles P-C4'-P energy: -46.501 tors. eta vs tors. theta energy: -101.565 Dist. restrs. and SS energy: 0.717 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -987.202905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.202905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.731814 (E_RNA) where: Base-Base interactions energy: -668.813 where: short stacking energy: -267.786 Base-Backbone interact. energy: -0.601 local terms energy: -318.317619 where: bonds (distance) C4'-P energy: -58.150 bonds (distance) P-C4' energy: -56.674 flat angles C4'-P-C4' energy: -68.646 flat angles P-C4'-P energy: -48.952 tors. eta vs tors. theta energy: -85.896 Dist. restrs. and SS energy: 0.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -969.518438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.518438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.422480 (E_RNA) where: Base-Base interactions energy: -663.704 where: short stacking energy: -271.052 Base-Backbone interact. energy: -1.279 local terms energy: -305.439772 where: bonds (distance) C4'-P energy: -51.611 bonds (distance) P-C4' energy: -70.505 flat angles C4'-P-C4' energy: -70.104 flat angles P-C4'-P energy: -31.671 tors. eta vs tors. theta energy: -81.548 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -973.623988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -973.623988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -973.961960 (E_RNA) where: Base-Base interactions energy: -664.882 where: short stacking energy: -284.344 Base-Backbone interact. energy: -1.834 local terms energy: -307.245804 where: bonds (distance) C4'-P energy: -58.239 bonds (distance) P-C4' energy: -52.889 flat angles C4'-P-C4' energy: -66.145 flat angles P-C4'-P energy: -43.114 tors. eta vs tors. theta energy: -86.858 Dist. restrs. and SS energy: 0.338 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -895.649011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -895.649011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.826825 (E_RNA) where: Base-Base interactions energy: -598.458 where: short stacking energy: -257.811 Base-Backbone interact. energy: 0.519 local terms energy: -299.887683 where: bonds (distance) C4'-P energy: -61.219 bonds (distance) P-C4' energy: -44.013 flat angles C4'-P-C4' energy: -66.556 flat angles P-C4'-P energy: -46.381 tors. eta vs tors. theta energy: -81.718 Dist. restrs. and SS energy: 2.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -823.863236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.863236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.610492 (E_RNA) where: Base-Base interactions energy: -557.878 where: short stacking energy: -235.524 Base-Backbone interact. energy: -1.316 local terms energy: -266.416788 where: bonds (distance) C4'-P energy: -52.823 bonds (distance) P-C4' energy: -61.084 flat angles C4'-P-C4' energy: -58.272 flat angles P-C4'-P energy: -37.062 tors. eta vs tors. theta energy: -57.176 Dist. restrs. and SS energy: 1.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -791.772186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.772186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.755669 (E_RNA) where: Base-Base interactions energy: -540.749 where: short stacking energy: -218.543 Base-Backbone interact. energy: 2.030 local terms energy: -255.036487 where: bonds (distance) C4'-P energy: -44.438 bonds (distance) P-C4' energy: -57.596 flat angles C4'-P-C4' energy: -56.911 flat angles P-C4'-P energy: -32.665 tors. eta vs tors. theta energy: -63.427 Dist. restrs. and SS energy: 1.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -729.878517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.878517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.752237 (E_RNA) where: Base-Base interactions energy: -497.519 where: short stacking energy: -208.108 Base-Backbone interact. energy: -1.785 local terms energy: -233.447638 where: bonds (distance) C4'-P energy: -43.740 bonds (distance) P-C4' energy: -55.709 flat angles C4'-P-C4' energy: -57.439 flat angles P-C4'-P energy: -19.254 tors. eta vs tors. theta energy: -57.306 Dist. restrs. and SS energy: 2.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -1103.363135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.363135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.895201 (E_RNA) where: Base-Base interactions energy: -738.122 where: short stacking energy: -331.295 Base-Backbone interact. energy: -0.190 local terms energy: -365.582826 where: bonds (distance) C4'-P energy: -64.469 bonds (distance) P-C4' energy: -68.845 flat angles C4'-P-C4' energy: -72.740 flat angles P-C4'-P energy: -53.900 tors. eta vs tors. theta energy: -105.628 Dist. restrs. and SS energy: 0.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -1113.570628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.570628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.945233 (E_RNA) where: Base-Base interactions energy: -766.800 where: short stacking energy: -315.271 Base-Backbone interact. energy: 1.116 local terms energy: -349.261974 where: bonds (distance) C4'-P energy: -57.786 bonds (distance) P-C4' energy: -62.405 flat angles C4'-P-C4' energy: -77.850 flat angles P-C4'-P energy: -52.165 tors. eta vs tors. theta energy: -99.057 Dist. restrs. and SS energy: 1.375 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -1026.919361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.919361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.019165 (E_RNA) where: Base-Base interactions energy: -704.217 where: short stacking energy: -300.011 Base-Backbone interact. energy: -0.257 local terms energy: -324.544500 where: bonds (distance) C4'-P energy: -54.880 bonds (distance) P-C4' energy: -61.586 flat angles C4'-P-C4' energy: -70.550 flat angles P-C4'-P energy: -45.965 tors. eta vs tors. theta energy: -91.564 Dist. restrs. and SS energy: 2.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -992.516278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.516278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.728712 (E_RNA) where: Base-Base interactions energy: -688.193 where: short stacking energy: -283.254 Base-Backbone interact. energy: 1.358 local terms energy: -306.893950 where: bonds (distance) C4'-P energy: -56.155 bonds (distance) P-C4' energy: -59.918 flat angles C4'-P-C4' energy: -61.839 flat angles P-C4'-P energy: -44.433 tors. eta vs tors. theta energy: -84.549 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -947.935390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.935390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.042664 (E_RNA) where: Base-Base interactions energy: -642.912 where: short stacking energy: -262.654 Base-Backbone interact. energy: -0.215 local terms energy: -305.915383 where: bonds (distance) C4'-P energy: -63.930 bonds (distance) P-C4' energy: -58.266 flat angles C4'-P-C4' energy: -67.220 flat angles P-C4'-P energy: -38.739 tors. eta vs tors. theta energy: -77.759 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -965.093418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.093418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.635738 (E_RNA) where: Base-Base interactions energy: -655.790 where: short stacking energy: -258.475 Base-Backbone interact. energy: 4.327 local terms energy: -315.172716 where: bonds (distance) C4'-P energy: -62.622 bonds (distance) P-C4' energy: -60.682 flat angles C4'-P-C4' energy: -60.991 flat angles P-C4'-P energy: -42.030 tors. eta vs tors. theta energy: -88.848 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -896.708376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.708376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.324240 (E_RNA) where: Base-Base interactions energy: -621.287 where: short stacking energy: -277.308 Base-Backbone interact. energy: -0.454 local terms energy: -275.583640 where: bonds (distance) C4'-P energy: -48.893 bonds (distance) P-C4' energy: -46.331 flat angles C4'-P-C4' energy: -60.238 flat angles P-C4'-P energy: -48.879 tors. eta vs tors. theta energy: -71.242 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -767.880692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.880692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.507969 (E_RNA) where: Base-Base interactions energy: -513.831 where: short stacking energy: -208.688 Base-Backbone interact. energy: 0.621 local terms energy: -256.298739 where: bonds (distance) C4'-P energy: -50.278 bonds (distance) P-C4' energy: -55.378 flat angles C4'-P-C4' energy: -56.186 flat angles P-C4'-P energy: -42.328 tors. eta vs tors. theta energy: -52.128 Dist. restrs. and SS energy: 1.627 (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: 5 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -782.559002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.559002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.450647 (E_RNA) where: Base-Base interactions energy: -530.729 where: short stacking energy: -211.334 Base-Backbone interact. energy: -0.587 local terms energy: -252.134631 where: bonds (distance) C4'-P energy: -46.108 bonds (distance) P-C4' energy: -48.895 flat angles C4'-P-C4' energy: -60.002 flat angles P-C4'-P energy: -30.047 tors. eta vs tors. theta energy: -67.083 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -733.126624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.126624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.272613 (E_RNA) where: Base-Base interactions energy: -491.910 where: short stacking energy: -193.504 Base-Backbone interact. energy: -1.074 local terms energy: -241.289087 where: bonds (distance) C4'-P energy: -57.192 bonds (distance) P-C4' energy: -53.396 flat angles C4'-P-C4' energy: -56.507 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: -50.520 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -1120.724668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.724668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.504385 (E_RNA) where: Base-Base interactions energy: -759.769 where: short stacking energy: -327.563 Base-Backbone interact. energy: -2.939 local terms energy: -358.796642 where: bonds (distance) C4'-P energy: -60.224 bonds (distance) P-C4' energy: -60.105 flat angles C4'-P-C4' energy: -75.591 flat angles P-C4'-P energy: -57.906 tors. eta vs tors. theta energy: -104.970 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -1085.900944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.900944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.830587 (E_RNA) where: Base-Base interactions energy: -745.180 where: short stacking energy: -299.444 Base-Backbone interact. energy: -0.853 local terms energy: -340.798274 where: bonds (distance) C4'-P energy: -68.663 bonds (distance) P-C4' energy: -64.230 flat angles C4'-P-C4' energy: -71.017 flat angles P-C4'-P energy: -45.754 tors. eta vs tors. theta energy: -91.134 Dist. restrs. and SS energy: 0.930 (S_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: 358 Temperature: 1.000000 Total energy: -1054.158505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.158505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.360907 (E_RNA) where: Base-Base interactions energy: -737.099 where: short stacking energy: -307.596 Base-Backbone interact. energy: -2.303 local terms energy: -315.958598 where: bonds (distance) C4'-P energy: -44.389 bonds (distance) P-C4' energy: -65.329 flat angles C4'-P-C4' energy: -70.709 flat angles P-C4'-P energy: -49.499 tors. eta vs tors. theta energy: -86.032 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -988.863576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.863576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.412912 (E_RNA) where: Base-Base interactions energy: -674.913 where: short stacking energy: -275.002 Base-Backbone interact. energy: -1.807 local terms energy: -312.692977 where: bonds (distance) C4'-P energy: -55.854 bonds (distance) P-C4' energy: -60.938 flat angles C4'-P-C4' energy: -63.634 flat angles P-C4'-P energy: -47.076 tors. eta vs tors. theta energy: -85.190 Dist. restrs. and SS energy: 0.549 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -977.439166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.439166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.491625 (E_RNA) where: Base-Base interactions energy: -684.293 where: short stacking energy: -271.836 Base-Backbone interact. energy: -0.155 local terms energy: -294.044012 where: bonds (distance) C4'-P energy: -55.955 bonds (distance) P-C4' energy: -56.258 flat angles C4'-P-C4' energy: -57.680 flat angles P-C4'-P energy: -44.703 tors. eta vs tors. theta energy: -79.449 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -939.695854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.695854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.061826 (E_RNA) where: Base-Base interactions energy: -637.991 where: short stacking energy: -272.756 Base-Backbone interact. energy: 0.338 local terms energy: -303.408998 where: bonds (distance) C4'-P energy: -51.137 bonds (distance) P-C4' energy: -64.931 flat angles C4'-P-C4' energy: -61.311 flat angles P-C4'-P energy: -43.932 tors. eta vs tors. theta energy: -82.098 Dist. restrs. and SS energy: 1.366 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -856.686429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.686429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.909596 (E_RNA) where: Base-Base interactions energy: -573.465 where: short stacking energy: -239.087 Base-Backbone interact. energy: -0.592 local terms energy: -284.852007 where: bonds (distance) C4'-P energy: -55.996 bonds (distance) P-C4' energy: -53.744 flat angles C4'-P-C4' energy: -65.735 flat angles P-C4'-P energy: -36.077 tors. eta vs tors. theta energy: -73.300 Dist. restrs. and SS energy: 2.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -780.598707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.598707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.454226 (E_RNA) where: Base-Base interactions energy: -527.180 where: short stacking energy: -216.385 Base-Backbone interact. energy: 0.495 local terms energy: -255.769441 where: bonds (distance) C4'-P energy: -55.575 bonds (distance) P-C4' energy: -56.387 flat angles C4'-P-C4' energy: -45.338 flat angles P-C4'-P energy: -42.173 tors. eta vs tors. theta energy: -56.296 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -757.902808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.902808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.967098 (E_RNA) where: Base-Base interactions energy: -517.486 where: short stacking energy: -204.923 Base-Backbone interact. energy: 1.905 local terms energy: -244.386751 where: bonds (distance) C4'-P energy: -47.537 bonds (distance) P-C4' energy: -47.238 flat angles C4'-P-C4' energy: -58.352 flat angles P-C4'-P energy: -38.206 tors. eta vs tors. theta energy: -53.054 Dist. restrs. and SS energy: 2.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -733.119935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.119935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.632170 (E_RNA) where: Base-Base interactions energy: -487.223 where: short stacking energy: -199.501 Base-Backbone interact. energy: -0.419 local terms energy: -246.990549 where: bonds (distance) C4'-P energy: -53.570 bonds (distance) P-C4' energy: -45.394 flat angles C4'-P-C4' energy: -47.631 flat angles P-C4'-P energy: -49.762 tors. eta vs tors. theta energy: -50.634 Dist. restrs. and SS energy: 1.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -1104.429385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.429385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.812027 (E_RNA) where: Base-Base interactions energy: -741.275 where: short stacking energy: -314.547 Base-Backbone interact. energy: -0.399 local terms energy: -364.138378 where: bonds (distance) C4'-P energy: -64.616 bonds (distance) P-C4' energy: -73.218 flat angles C4'-P-C4' energy: -73.402 flat angles P-C4'-P energy: -50.227 tors. eta vs tors. theta energy: -102.675 Dist. restrs. and SS energy: 1.383 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -1087.672966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.672966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.838184 (E_RNA) where: Base-Base interactions energy: -738.503 where: short stacking energy: -313.301 Base-Backbone interact. energy: -1.664 local terms energy: -348.671358 where: bonds (distance) C4'-P energy: -64.173 bonds (distance) P-C4' energy: -57.388 flat angles C4'-P-C4' energy: -77.284 flat angles P-C4'-P energy: -48.557 tors. eta vs tors. theta energy: -101.270 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -1052.424264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.424264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.657577 (E_RNA) where: Base-Base interactions energy: -732.227 where: short stacking energy: -303.654 Base-Backbone interact. energy: -0.452 local terms energy: -320.978456 where: bonds (distance) C4'-P energy: -57.422 bonds (distance) P-C4' energy: -54.859 flat angles C4'-P-C4' energy: -63.252 flat angles P-C4'-P energy: -52.242 tors. eta vs tors. theta energy: -93.204 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -1008.006334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.006334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.464588 (E_RNA) where: Base-Base interactions energy: -706.291 where: short stacking energy: -276.700 Base-Backbone interact. energy: -1.867 local terms energy: -300.306375 where: bonds (distance) C4'-P energy: -63.931 bonds (distance) P-C4' energy: -54.336 flat angles C4'-P-C4' energy: -61.905 flat angles P-C4'-P energy: -34.623 tors. eta vs tors. theta energy: -85.511 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -976.993390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.993390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.551904 (E_RNA) where: Base-Base interactions energy: -677.533 where: short stacking energy: -283.289 Base-Backbone interact. energy: -0.744 local terms energy: -301.275606 where: bonds (distance) C4'-P energy: -53.281 bonds (distance) P-C4' energy: -55.138 flat angles C4'-P-C4' energy: -65.603 flat angles P-C4'-P energy: -46.017 tors. eta vs tors. theta energy: -81.236 Dist. restrs. and SS energy: 2.559 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -906.306928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -906.306928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -907.703251 (E_RNA) where: Base-Base interactions energy: -603.522 where: short stacking energy: -260.080 Base-Backbone interact. energy: 0.375 local terms energy: -304.556535 where: bonds (distance) C4'-P energy: -63.465 bonds (distance) P-C4' energy: -57.055 flat angles C4'-P-C4' energy: -56.183 flat angles P-C4'-P energy: -46.285 tors. eta vs tors. theta energy: -81.568 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -878.207936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.207936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.076659 (E_RNA) where: Base-Base interactions energy: -592.940 where: short stacking energy: -238.473 Base-Backbone interact. energy: -1.099 local terms energy: -285.037755 where: bonds (distance) C4'-P energy: -53.646 bonds (distance) P-C4' energy: -58.425 flat angles C4'-P-C4' energy: -63.690 flat angles P-C4'-P energy: -38.553 tors. eta vs tors. theta energy: -70.724 Dist. restrs. and SS energy: 0.869 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -828.331543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.331543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.360267 (E_RNA) where: Base-Base interactions energy: -549.625 where: short stacking energy: -235.273 Base-Backbone interact. energy: -1.180 local terms energy: -279.555569 where: bonds (distance) C4'-P energy: -44.546 bonds (distance) P-C4' energy: -60.297 flat angles C4'-P-C4' energy: -64.179 flat angles P-C4'-P energy: -43.955 tors. eta vs tors. theta energy: -66.578 Dist. restrs. and SS energy: 2.029 (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: 359 Temperature: 1.300000 Total energy: -756.293980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.293980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.758665 (E_RNA) where: Base-Base interactions energy: -520.392 where: short stacking energy: -215.441 Base-Backbone interact. energy: -1.853 local terms energy: -235.513365 where: bonds (distance) C4'-P energy: -47.324 bonds (distance) P-C4' energy: -44.189 flat angles C4'-P-C4' energy: -58.685 flat angles P-C4'-P energy: -30.754 tors. eta vs tors. theta energy: -54.561 Dist. restrs. and SS energy: 1.465 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -742.618947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.618947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.667951 (E_RNA) where: Base-Base interactions energy: -516.762 where: short stacking energy: -217.346 Base-Backbone interact. energy: -1.103 local terms energy: -225.802643 where: bonds (distance) C4'-P energy: -46.020 bonds (distance) P-C4' energy: -39.541 flat angles C4'-P-C4' energy: -62.238 flat angles P-C4'-P energy: -18.119 tors. eta vs tors. theta energy: -59.885 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -1116.571319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.571319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.883853 (E_RNA) where: Base-Base interactions energy: -747.312 where: short stacking energy: -320.575 Base-Backbone interact. energy: -3.036 local terms energy: -366.535345 where: bonds (distance) C4'-P energy: -68.716 bonds (distance) P-C4' energy: -65.347 flat angles C4'-P-C4' energy: -75.300 flat angles P-C4'-P energy: -50.422 tors. eta vs tors. theta energy: -106.750 Dist. restrs. and SS energy: 0.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -1088.510122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.510122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.861216 (E_RNA) where: Base-Base interactions energy: -743.899 where: short stacking energy: -299.915 Base-Backbone interact. energy: 0.371 local terms energy: -346.333302 where: bonds (distance) C4'-P energy: -67.854 bonds (distance) P-C4' energy: -66.442 flat angles C4'-P-C4' energy: -72.671 flat angles P-C4'-P energy: -47.498 tors. eta vs tors. theta energy: -91.868 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -1032.092817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.092817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.985007 (E_RNA) where: Base-Base interactions energy: -718.592 where: short stacking energy: -299.349 Base-Backbone interact. energy: 0.099 local terms energy: -315.491174 where: bonds (distance) C4'-P energy: -55.127 bonds (distance) P-C4' energy: -58.632 flat angles C4'-P-C4' energy: -69.462 flat angles P-C4'-P energy: -44.826 tors. eta vs tors. theta energy: -87.445 Dist. restrs. and SS energy: 1.892 (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: 2 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -1007.420047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.420047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.948514 (E_RNA) where: Base-Base interactions energy: -674.752 where: short stacking energy: -278.609 Base-Backbone interact. energy: -1.163 local terms energy: -332.033213 where: bonds (distance) C4'-P energy: -65.217 bonds (distance) P-C4' energy: -59.869 flat angles C4'-P-C4' energy: -70.181 flat angles P-C4'-P energy: -56.706 tors. eta vs tors. theta energy: -80.060 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -968.774855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.774855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.666160 (E_RNA) where: Base-Base interactions energy: -671.587 where: short stacking energy: -271.071 Base-Backbone interact. energy: 0.159 local terms energy: -298.238352 where: bonds (distance) C4'-P energy: -53.539 bonds (distance) P-C4' energy: -54.599 flat angles C4'-P-C4' energy: -69.114 flat angles P-C4'-P energy: -37.293 tors. eta vs tors. theta energy: -83.694 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -885.243602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.243602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.594345 (E_RNA) where: Base-Base interactions energy: -609.788 where: short stacking energy: -241.049 Base-Backbone interact. energy: 0.499 local terms energy: -277.304621 where: bonds (distance) C4'-P energy: -49.723 bonds (distance) P-C4' energy: -48.810 flat angles C4'-P-C4' energy: -68.661 flat angles P-C4'-P energy: -38.030 tors. eta vs tors. theta energy: -72.081 Dist. restrs. and SS energy: 1.351 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -846.499503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.499503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.940902 (E_RNA) where: Base-Base interactions energy: -580.836 where: short stacking energy: -249.858 Base-Backbone interact. energy: -0.311 local terms energy: -265.793451 where: bonds (distance) C4'-P energy: -50.938 bonds (distance) P-C4' energy: -54.625 flat angles C4'-P-C4' energy: -58.531 flat angles P-C4'-P energy: -31.528 tors. eta vs tors. theta energy: -70.172 Dist. restrs. and SS energy: 0.441 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -799.323277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.323277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.784893 (E_RNA) where: Base-Base interactions energy: -540.257 where: short stacking energy: -226.153 Base-Backbone interact. energy: -0.679 local terms energy: -258.849511 where: bonds (distance) C4'-P energy: -47.445 bonds (distance) P-C4' energy: -45.789 flat angles C4'-P-C4' energy: -64.360 flat angles P-C4'-P energy: -40.157 tors. eta vs tors. theta energy: -61.098 Dist. restrs. and SS energy: 0.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -752.039767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.039767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.437188 (E_RNA) where: Base-Base interactions energy: -492.385 where: short stacking energy: -202.065 Base-Backbone interact. energy: -1.052 local terms energy: -259.999579 where: bonds (distance) C4'-P energy: -49.424 bonds (distance) P-C4' energy: -53.378 flat angles C4'-P-C4' energy: -58.599 flat angles P-C4'-P energy: -45.871 tors. eta vs tors. theta energy: -52.729 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -690.512505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.512505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.832860 (E_RNA) where: Base-Base interactions energy: -468.493 where: short stacking energy: -182.619 Base-Backbone interact. energy: 3.020 local terms energy: -225.359856 where: bonds (distance) C4'-P energy: -43.776 bonds (distance) P-C4' energy: -48.535 flat angles C4'-P-C4' energy: -52.560 flat angles P-C4'-P energy: -38.604 tors. eta vs tors. theta energy: -41.884 Dist. restrs. and SS energy: 0.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -1115.233074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.233074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.427296 (E_RNA) where: Base-Base interactions energy: -751.800 where: short stacking energy: -314.993 Base-Backbone interact. energy: -1.709 local terms energy: -362.919156 where: bonds (distance) C4'-P energy: -69.831 bonds (distance) P-C4' energy: -66.841 flat angles C4'-P-C4' energy: -74.879 flat angles P-C4'-P energy: -49.659 tors. eta vs tors. theta energy: -101.709 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -1083.961007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1083.961007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.378830 (E_RNA) where: Base-Base interactions energy: -738.862 where: short stacking energy: -314.066 Base-Backbone interact. energy: -0.240 local terms energy: -346.277278 where: bonds (distance) C4'-P energy: -65.507 bonds (distance) P-C4' energy: -63.788 flat angles C4'-P-C4' energy: -70.581 flat angles P-C4'-P energy: -50.902 tors. eta vs tors. theta energy: -95.499 Dist. restrs. and SS energy: 1.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -1026.529750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.529750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.893308 (E_RNA) where: Base-Base interactions energy: -709.385 where: short stacking energy: -295.666 Base-Backbone interact. energy: -0.961 local terms energy: -316.547146 where: bonds (distance) C4'-P energy: -49.015 bonds (distance) P-C4' energy: -56.458 flat angles C4'-P-C4' energy: -71.881 flat angles P-C4'-P energy: -49.172 tors. eta vs tors. theta energy: -90.022 Dist. restrs. and SS energy: 0.364 (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: 2 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -1014.895085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.895085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.247739 (E_RNA) where: Base-Base interactions energy: -695.161 where: short stacking energy: -286.171 Base-Backbone interact. energy: -0.483 local terms energy: -320.603012 where: bonds (distance) C4'-P energy: -48.627 bonds (distance) P-C4' energy: -60.362 flat angles C4'-P-C4' energy: -69.567 flat angles P-C4'-P energy: -49.884 tors. eta vs tors. theta energy: -92.163 Dist. restrs. and SS energy: 1.353 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -980.648023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.648023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.135332 (E_RNA) where: Base-Base interactions energy: -670.721 where: short stacking energy: -278.161 Base-Backbone interact. energy: -0.968 local terms energy: -310.445907 where: bonds (distance) C4'-P energy: -54.468 bonds (distance) P-C4' energy: -62.880 flat angles C4'-P-C4' energy: -63.064 flat angles P-C4'-P energy: -45.031 tors. eta vs tors. theta energy: -85.003 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -857.543121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.543121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.392235 (E_RNA) where: Base-Base interactions energy: -588.852 where: short stacking energy: -239.609 Base-Backbone interact. energy: 1.551 local terms energy: -271.091005 where: bonds (distance) C4'-P energy: -57.398 bonds (distance) P-C4' energy: -60.855 flat angles C4'-P-C4' energy: -51.051 flat angles P-C4'-P energy: -37.574 tors. eta vs tors. theta energy: -64.213 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -896.914905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.914905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.091198 (E_RNA) where: Base-Base interactions energy: -628.437 where: short stacking energy: -248.662 Base-Backbone interact. energy: 1.470 local terms energy: -272.123945 where: bonds (distance) C4'-P energy: -53.410 bonds (distance) P-C4' energy: -53.383 flat angles C4'-P-C4' energy: -52.858 flat angles P-C4'-P energy: -39.148 tors. eta vs tors. theta energy: -73.325 Dist. restrs. and SS energy: 2.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -835.603580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.603580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.896533 (E_RNA) where: Base-Base interactions energy: -555.191 where: short stacking energy: -222.179 Base-Backbone interact. energy: -0.910 local terms energy: -280.795653 where: bonds (distance) C4'-P energy: -42.143 bonds (distance) P-C4' energy: -58.655 flat angles C4'-P-C4' energy: -68.875 flat angles P-C4'-P energy: -47.945 tors. eta vs tors. theta energy: -63.177 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -774.579295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.579295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.464782 (E_RNA) where: Base-Base interactions energy: -524.532 where: short stacking energy: -220.695 Base-Backbone interact. energy: -0.933 local terms energy: -249.999351 where: bonds (distance) C4'-P energy: -48.432 bonds (distance) P-C4' energy: -54.546 flat angles C4'-P-C4' energy: -55.939 flat angles P-C4'-P energy: -39.744 tors. eta vs tors. theta energy: -51.339 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -733.111686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.111686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.615162 (E_RNA) where: Base-Base interactions energy: -509.357 where: short stacking energy: -199.111 Base-Backbone interact. energy: -0.712 local terms energy: -223.545421 where: bonds (distance) C4'-P energy: -44.005 bonds (distance) P-C4' energy: -57.290 flat angles C4'-P-C4' energy: -44.498 flat angles P-C4'-P energy: -32.262 tors. eta vs tors. theta energy: -45.490 Dist. restrs. and SS energy: 0.503 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -1119.986466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.986466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.073618 (E_RNA) where: Base-Base interactions energy: -771.174 where: short stacking energy: -337.571 Base-Backbone interact. energy: 0.535 local terms energy: -350.434894 where: bonds (distance) C4'-P energy: -67.347 bonds (distance) P-C4' energy: -56.501 flat angles C4'-P-C4' energy: -76.864 flat angles P-C4'-P energy: -45.194 tors. eta vs tors. theta energy: -104.529 Dist. restrs. and SS energy: 1.087 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -1095.044959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1095.044959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.092835 (E_RNA) where: Base-Base interactions energy: -774.438 where: short stacking energy: -318.070 Base-Backbone interact. energy: 1.820 local terms energy: -323.475297 where: bonds (distance) C4'-P energy: -56.598 bonds (distance) P-C4' energy: -52.676 flat angles C4'-P-C4' energy: -67.880 flat angles P-C4'-P energy: -47.598 tors. eta vs tors. theta energy: -98.723 Dist. restrs. and SS energy: 1.048 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -1008.795536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.795536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.845884 (E_RNA) where: Base-Base interactions energy: -681.680 where: short stacking energy: -271.582 Base-Backbone interact. energy: 0.066 local terms energy: -328.231823 where: bonds (distance) C4'-P energy: -58.904 bonds (distance) P-C4' energy: -58.554 flat angles C4'-P-C4' energy: -75.058 flat angles P-C4'-P energy: -50.263 tors. eta vs tors. theta energy: -85.452 Dist. restrs. and SS energy: 1.050 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -1011.708934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.708934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.558302 (E_RNA) where: Base-Base interactions energy: -686.920 where: short stacking energy: -289.126 Base-Backbone interact. energy: 0.668 local terms energy: -326.306126 where: bonds (distance) C4'-P energy: -64.639 bonds (distance) P-C4' energy: -60.694 flat angles C4'-P-C4' energy: -67.460 flat angles P-C4'-P energy: -47.890 tors. eta vs tors. theta energy: -85.623 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -976.249282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.249282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.557764 (E_RNA) where: Base-Base interactions energy: -675.127 where: short stacking energy: -286.329 Base-Backbone interact. energy: 0.302 local terms energy: -303.733249 where: bonds (distance) C4'-P energy: -61.339 bonds (distance) P-C4' energy: -62.922 flat angles C4'-P-C4' energy: -58.786 flat angles P-C4'-P energy: -44.349 tors. eta vs tors. theta energy: -76.338 Dist. restrs. and SS energy: 2.308 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -865.931775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.931775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.158961 (E_RNA) where: Base-Base interactions energy: -594.504 where: short stacking energy: -248.112 Base-Backbone interact. energy: -3.615 local terms energy: -269.040776 where: bonds (distance) C4'-P energy: -46.363 bonds (distance) P-C4' energy: -55.095 flat angles C4'-P-C4' energy: -65.707 flat angles P-C4'-P energy: -39.785 tors. eta vs tors. theta energy: -62.091 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -822.313874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.313874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.864897 (E_RNA) where: Base-Base interactions energy: -554.381 where: short stacking energy: -220.000 Base-Backbone interact. energy: -1.373 local terms energy: -268.110414 where: bonds (distance) C4'-P energy: -53.940 bonds (distance) P-C4' energy: -64.506 flat angles C4'-P-C4' energy: -53.392 flat angles P-C4'-P energy: -43.691 tors. eta vs tors. theta energy: -52.581 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -852.728006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -852.728006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.702919 (E_RNA) where: Base-Base interactions energy: -594.389 where: short stacking energy: -223.537 Base-Backbone interact. energy: -0.809 local terms energy: -260.505000 where: bonds (distance) C4'-P energy: -46.908 bonds (distance) P-C4' energy: -60.096 flat angles C4'-P-C4' energy: -55.469 flat angles P-C4'-P energy: -32.779 tors. eta vs tors. theta energy: -65.254 Dist. restrs. and SS energy: 2.975 (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: 5 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -773.373584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.373584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.571517 (E_RNA) where: Base-Base interactions energy: -517.366 where: short stacking energy: -216.350 Base-Backbone interact. energy: -1.724 local terms energy: -255.480862 where: bonds (distance) C4'-P energy: -55.271 bonds (distance) P-C4' energy: -47.648 flat angles C4'-P-C4' energy: -55.837 flat angles P-C4'-P energy: -44.314 tors. eta vs tors. theta energy: -52.410 Dist. restrs. and SS energy: 1.198 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -744.447000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.447000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.493235 (E_RNA) where: Base-Base interactions energy: -493.111 where: short stacking energy: -207.099 Base-Backbone interact. energy: -2.509 local terms energy: -249.872551 where: bonds (distance) C4'-P energy: -58.829 bonds (distance) P-C4' energy: -42.213 flat angles C4'-P-C4' energy: -57.454 flat angles P-C4'-P energy: -39.495 tors. eta vs tors. theta energy: -51.881 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -1117.182337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.182337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.821706 (E_RNA) where: Base-Base interactions energy: -760.296 where: short stacking energy: -337.256 Base-Backbone interact. energy: -1.937 local terms energy: -356.589132 where: bonds (distance) C4'-P energy: -63.111 bonds (distance) P-C4' energy: -63.763 flat angles C4'-P-C4' energy: -73.390 flat angles P-C4'-P energy: -51.561 tors. eta vs tors. theta energy: -104.765 Dist. restrs. and SS energy: 1.639 (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: 9 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -1094.035589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.035589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.746454 (E_RNA) where: Base-Base interactions energy: -759.520 where: short stacking energy: -314.614 Base-Backbone interact. energy: -0.512 local terms energy: -334.714676 where: bonds (distance) C4'-P energy: -56.583 bonds (distance) P-C4' energy: -58.749 flat angles C4'-P-C4' energy: -71.438 flat angles P-C4'-P energy: -47.703 tors. eta vs tors. theta energy: -100.242 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -1019.262303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.262303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.384187 (E_RNA) where: Base-Base interactions energy: -697.265 where: short stacking energy: -284.078 Base-Backbone interact. energy: -1.416 local terms energy: -323.703046 where: bonds (distance) C4'-P energy: -62.505 bonds (distance) P-C4' energy: -59.334 flat angles C4'-P-C4' energy: -59.714 flat angles P-C4'-P energy: -47.931 tors. eta vs tors. theta energy: -94.219 Dist. restrs. and SS energy: 3.122 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -980.396725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.396725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.434347 (E_RNA) where: Base-Base interactions energy: -684.424 where: short stacking energy: -278.267 Base-Backbone interact. energy: -0.216 local terms energy: -296.793996 where: bonds (distance) C4'-P energy: -54.589 bonds (distance) P-C4' energy: -52.559 flat angles C4'-P-C4' energy: -60.488 flat angles P-C4'-P energy: -45.299 tors. eta vs tors. theta energy: -83.859 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -943.925091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.925091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.477092 (E_RNA) where: Base-Base interactions energy: -634.530 where: short stacking energy: -260.504 Base-Backbone interact. energy: -0.512 local terms energy: -311.435547 where: bonds (distance) C4'-P energy: -55.783 bonds (distance) P-C4' energy: -56.907 flat angles C4'-P-C4' energy: -75.161 flat angles P-C4'-P energy: -43.237 tors. eta vs tors. theta energy: -80.347 Dist. restrs. and SS energy: 2.552 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -897.981061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.981061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.989269 (E_RNA) where: Base-Base interactions energy: -604.193 where: short stacking energy: -243.626 Base-Backbone interact. energy: -0.676 local terms energy: -294.119666 where: bonds (distance) C4'-P energy: -63.763 bonds (distance) P-C4' energy: -53.696 flat angles C4'-P-C4' energy: -61.110 flat angles P-C4'-P energy: -40.130 tors. eta vs tors. theta energy: -75.421 Dist. restrs. and SS energy: 1.008 (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: 363 Temperature: 1.200000 Total energy: -844.294647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.294647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.966308 (E_RNA) where: Base-Base interactions energy: -568.956 where: short stacking energy: -244.493 Base-Backbone interact. energy: -0.619 local terms energy: -276.390755 where: bonds (distance) C4'-P energy: -45.330 bonds (distance) P-C4' energy: -58.918 flat angles C4'-P-C4' energy: -60.691 flat angles P-C4'-P energy: -39.658 tors. eta vs tors. theta energy: -71.794 Dist. restrs. and SS energy: 1.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -793.203533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.203533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.175752 (E_RNA) where: Base-Base interactions energy: -546.242 where: short stacking energy: -231.880 Base-Backbone interact. energy: 2.614 local terms energy: -250.546857 where: bonds (distance) C4'-P energy: -56.458 bonds (distance) P-C4' energy: -42.467 flat angles C4'-P-C4' energy: -45.713 flat angles P-C4'-P energy: -41.132 tors. eta vs tors. theta energy: -64.777 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -789.683112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.683112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.765788 (E_RNA) where: Base-Base interactions energy: -544.213 where: short stacking energy: -215.946 Base-Backbone interact. energy: -0.755 local terms energy: -245.797670 where: bonds (distance) C4'-P energy: -51.845 bonds (distance) P-C4' energy: -43.995 flat angles C4'-P-C4' energy: -60.688 flat angles P-C4'-P energy: -36.603 tors. eta vs tors. theta energy: -52.667 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -724.801843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.801843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.406843 (E_RNA) where: Base-Base interactions energy: -491.281 where: short stacking energy: -200.455 Base-Backbone interact. energy: 0.715 local terms energy: -234.841739 where: bonds (distance) C4'-P energy: -52.796 bonds (distance) P-C4' energy: -61.011 flat angles C4'-P-C4' energy: -49.992 flat angles P-C4'-P energy: -29.459 tors. eta vs tors. theta energy: -41.585 Dist. restrs. and SS energy: 0.605 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -1099.116379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.116379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.545262 (E_RNA) where: Base-Base interactions energy: -743.884 where: short stacking energy: -313.879 Base-Backbone interact. energy: -0.796 local terms energy: -354.865370 where: bonds (distance) C4'-P energy: -65.060 bonds (distance) P-C4' energy: -61.546 flat angles C4'-P-C4' energy: -77.226 flat angles P-C4'-P energy: -48.722 tors. eta vs tors. theta energy: -102.312 Dist. restrs. and SS energy: 0.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -1077.235938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.235938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.522843 (E_RNA) where: Base-Base interactions energy: -745.938 where: short stacking energy: -304.609 Base-Backbone interact. energy: -1.676 local terms energy: -330.909439 where: bonds (distance) C4'-P energy: -62.352 bonds (distance) P-C4' energy: -53.124 flat angles C4'-P-C4' energy: -71.617 flat angles P-C4'-P energy: -47.285 tors. eta vs tors. theta energy: -96.531 Dist. restrs. and SS energy: 1.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -1039.503119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.503119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.729678 (E_RNA) where: Base-Base interactions energy: -712.711 where: short stacking energy: -300.040 Base-Backbone interact. energy: 0.865 local terms energy: -328.883312 where: bonds (distance) C4'-P energy: -63.518 bonds (distance) P-C4' energy: -60.181 flat angles C4'-P-C4' energy: -72.050 flat angles P-C4'-P energy: -40.337 tors. eta vs tors. theta energy: -92.798 Dist. restrs. and SS energy: 1.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -1013.211189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.211189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.130966 (E_RNA) where: Base-Base interactions energy: -706.833 where: short stacking energy: -283.754 Base-Backbone interact. energy: 3.324 local terms energy: -310.621784 where: bonds (distance) C4'-P energy: -64.028 bonds (distance) P-C4' energy: -58.189 flat angles C4'-P-C4' energy: -70.411 flat angles P-C4'-P energy: -34.131 tors. eta vs tors. theta energy: -83.863 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -986.823317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.823317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.178077 (E_RNA) where: Base-Base interactions energy: -668.214 where: short stacking energy: -264.340 Base-Backbone interact. energy: -1.180 local terms energy: -318.784122 where: bonds (distance) C4'-P energy: -65.655 bonds (distance) P-C4' energy: -56.620 flat angles C4'-P-C4' energy: -66.920 flat angles P-C4'-P energy: -48.288 tors. eta vs tors. theta energy: -81.300 Dist. restrs. and SS energy: 1.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -949.762714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.762714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.267488 (E_RNA) where: Base-Base interactions energy: -644.475 where: short stacking energy: -265.632 Base-Backbone interact. energy: -2.420 local terms energy: -304.373291 where: bonds (distance) C4'-P energy: -52.775 bonds (distance) P-C4' energy: -62.422 flat angles C4'-P-C4' energy: -69.647 flat angles P-C4'-P energy: -38.253 tors. eta vs tors. theta energy: -81.276 Dist. restrs. and SS energy: 1.505 (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: 8 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -882.437098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.437098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.666441 (E_RNA) where: Base-Base interactions energy: -621.414 where: short stacking energy: -248.467 Base-Backbone interact. energy: -0.762 local terms energy: -260.490735 where: bonds (distance) C4'-P energy: -57.146 bonds (distance) P-C4' energy: -50.245 flat angles C4'-P-C4' energy: -51.968 flat angles P-C4'-P energy: -35.419 tors. eta vs tors. theta energy: -65.713 Dist. restrs. and SS energy: 0.229 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -802.407990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.407990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.849802 (E_RNA) where: Base-Base interactions energy: -521.500 where: short stacking energy: -219.296 Base-Backbone interact. energy: -0.659 local terms energy: -281.690156 where: bonds (distance) C4'-P energy: -62.426 bonds (distance) P-C4' energy: -67.555 flat angles C4'-P-C4' energy: -50.780 flat angles P-C4'-P energy: -41.753 tors. eta vs tors. theta energy: -59.177 Dist. restrs. and SS energy: 1.442 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -810.253410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.253410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.459339 (E_RNA) where: Base-Base interactions energy: -548.511 where: short stacking energy: -222.274 Base-Backbone interact. energy: 1.699 local terms energy: -264.647395 where: bonds (distance) C4'-P energy: -59.215 bonds (distance) P-C4' energy: -57.173 flat angles C4'-P-C4' energy: -53.424 flat angles P-C4'-P energy: -34.191 tors. eta vs tors. theta energy: -60.645 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -755.652521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.652521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.140340 (E_RNA) where: Base-Base interactions energy: -517.538 where: short stacking energy: -205.607 Base-Backbone interact. energy: -1.529 local terms energy: -238.073835 where: bonds (distance) C4'-P energy: -52.803 bonds (distance) P-C4' energy: -43.792 flat angles C4'-P-C4' energy: -51.157 flat angles P-C4'-P energy: -32.157 tors. eta vs tors. theta energy: -58.165 Dist. restrs. and SS energy: 1.488 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -1113.474158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.474158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.543532 (E_RNA) where: Base-Base interactions energy: -752.089 where: short stacking energy: -315.748 Base-Backbone interact. energy: -1.717 local terms energy: -360.737309 where: bonds (distance) C4'-P energy: -63.494 bonds (distance) P-C4' energy: -68.189 flat angles C4'-P-C4' energy: -76.752 flat angles P-C4'-P energy: -49.931 tors. eta vs tors. theta energy: -102.372 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -1085.051004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.051004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.935915 (E_RNA) where: Base-Base interactions energy: -747.761 where: short stacking energy: -311.853 Base-Backbone interact. energy: -3.369 local terms energy: -334.806868 where: bonds (distance) C4'-P energy: -58.210 bonds (distance) P-C4' energy: -64.876 flat angles C4'-P-C4' energy: -66.467 flat angles P-C4'-P energy: -49.915 tors. eta vs tors. theta energy: -95.339 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -1024.179695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.179695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.899865 (E_RNA) where: Base-Base interactions energy: -703.414 where: short stacking energy: -279.935 Base-Backbone interact. energy: -1.414 local terms energy: -320.071336 where: bonds (distance) C4'-P energy: -64.652 bonds (distance) P-C4' energy: -57.853 flat angles C4'-P-C4' energy: -61.328 flat angles P-C4'-P energy: -46.622 tors. eta vs tors. theta energy: -89.616 Dist. restrs. and SS energy: 0.720 (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: 6 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -1023.483074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.483074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.330178 (E_RNA) where: Base-Base interactions energy: -692.338 where: short stacking energy: -293.543 Base-Backbone interact. energy: -0.961 local terms energy: -331.031206 where: bonds (distance) C4'-P energy: -59.218 bonds (distance) P-C4' energy: -55.402 flat angles C4'-P-C4' energy: -68.761 flat angles P-C4'-P energy: -55.060 tors. eta vs tors. theta energy: -92.591 Dist. restrs. and SS energy: 0.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -994.700724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.700724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.598287 (E_RNA) where: Base-Base interactions energy: -689.541 where: short stacking energy: -279.966 Base-Backbone interact. energy: -1.976 local terms energy: -304.081671 where: bonds (distance) C4'-P energy: -62.802 bonds (distance) P-C4' energy: -56.174 flat angles C4'-P-C4' energy: -62.141 flat angles P-C4'-P energy: -36.591 tors. eta vs tors. theta energy: -86.373 Dist. restrs. and SS energy: 0.898 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -938.084225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.084225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.752316 (E_RNA) where: Base-Base interactions energy: -649.551 where: short stacking energy: -272.486 Base-Backbone interact. energy: -0.490 local terms energy: -288.710828 where: bonds (distance) C4'-P energy: -47.908 bonds (distance) P-C4' energy: -45.291 flat angles C4'-P-C4' energy: -63.592 flat angles P-C4'-P energy: -45.529 tors. eta vs tors. theta energy: -86.391 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -883.067126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.067126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.392288 (E_RNA) where: Base-Base interactions energy: -603.003 where: short stacking energy: -252.500 Base-Backbone interact. energy: -2.438 local terms energy: -278.951117 where: bonds (distance) C4'-P energy: -58.366 bonds (distance) P-C4' energy: -54.473 flat angles C4'-P-C4' energy: -54.411 flat angles P-C4'-P energy: -39.175 tors. eta vs tors. theta energy: -72.526 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -840.155749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.155749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.815967 (E_RNA) where: Base-Base interactions energy: -583.223 where: short stacking energy: -251.712 Base-Backbone interact. energy: 2.804 local terms energy: -260.396652 where: bonds (distance) C4'-P energy: -56.380 bonds (distance) P-C4' energy: -36.092 flat angles C4'-P-C4' energy: -54.361 flat angles P-C4'-P energy: -42.185 tors. eta vs tors. theta energy: -71.379 Dist. restrs. and SS energy: 0.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -777.056372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.056372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.675794 (E_RNA) where: Base-Base interactions energy: -519.103 where: short stacking energy: -208.834 Base-Backbone interact. energy: -0.293 local terms energy: -258.280095 where: bonds (distance) C4'-P energy: -41.692 bonds (distance) P-C4' energy: -58.871 flat angles C4'-P-C4' energy: -63.577 flat angles P-C4'-P energy: -32.794 tors. eta vs tors. theta energy: -61.345 Dist. restrs. and SS energy: 0.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -734.083730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.083730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.200552 (E_RNA) where: Base-Base interactions energy: -505.498 where: short stacking energy: -195.886 Base-Backbone interact. energy: 1.178 local terms energy: -231.880942 where: bonds (distance) C4'-P energy: -50.257 bonds (distance) P-C4' energy: -42.088 flat angles C4'-P-C4' energy: -61.684 flat angles P-C4'-P energy: -29.785 tors. eta vs tors. theta energy: -48.068 Dist. restrs. and SS energy: 2.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -1119.586248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.586248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.970561 (E_RNA) where: Base-Base interactions energy: -786.255 where: short stacking energy: -321.826 Base-Backbone interact. energy: 0.429 local terms energy: -334.144625 where: bonds (distance) C4'-P energy: -59.557 bonds (distance) P-C4' energy: -55.186 flat angles C4'-P-C4' energy: -71.450 flat angles P-C4'-P energy: -51.213 tors. eta vs tors. theta energy: -96.739 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -1112.381587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1112.381587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.470661 (E_RNA) where: Base-Base interactions energy: -752.066 where: short stacking energy: -313.169 Base-Backbone interact. energy: -0.628 local terms energy: -360.776378 where: bonds (distance) C4'-P energy: -68.034 bonds (distance) P-C4' energy: -65.619 flat angles C4'-P-C4' energy: -70.741 flat angles P-C4'-P energy: -51.213 tors. eta vs tors. theta energy: -105.170 Dist. restrs. and SS energy: 1.089 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -1012.499682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.499682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.215709 (E_RNA) where: Base-Base interactions energy: -700.007 where: short stacking energy: -282.398 Base-Backbone interact. energy: -1.684 local terms energy: -311.525054 where: bonds (distance) C4'-P energy: -62.920 bonds (distance) P-C4' energy: -55.729 flat angles C4'-P-C4' energy: -59.768 flat angles P-C4'-P energy: -52.029 tors. eta vs tors. theta energy: -81.080 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -1004.455329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.455329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.800060 (E_RNA) where: Base-Base interactions energy: -678.245 where: short stacking energy: -284.506 Base-Backbone interact. energy: -0.414 local terms energy: -327.141440 where: bonds (distance) C4'-P energy: -59.610 bonds (distance) P-C4' energy: -63.066 flat angles C4'-P-C4' energy: -69.553 flat angles P-C4'-P energy: -44.354 tors. eta vs tors. theta energy: -90.559 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -986.916143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.916143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.161199 (E_RNA) where: Base-Base interactions energy: -669.774 where: short stacking energy: -267.127 Base-Backbone interact. energy: -0.711 local terms energy: -318.675743 where: bonds (distance) C4'-P energy: -60.081 bonds (distance) P-C4' energy: -60.168 flat angles C4'-P-C4' energy: -61.550 flat angles P-C4'-P energy: -51.409 tors. eta vs tors. theta energy: -85.468 Dist. restrs. and SS energy: 2.245 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -937.410931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.410931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -938.254144 (E_RNA) where: Base-Base interactions energy: -643.406 where: short stacking energy: -277.871 Base-Backbone interact. energy: -0.254 local terms energy: -294.594010 where: bonds (distance) C4'-P energy: -46.769 bonds (distance) P-C4' energy: -55.068 flat angles C4'-P-C4' energy: -63.590 flat angles P-C4'-P energy: -42.443 tors. eta vs tors. theta energy: -86.724 Dist. restrs. and SS energy: 0.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -879.993103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.993103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.039670 (E_RNA) where: Base-Base interactions energy: -609.762 where: short stacking energy: -235.339 Base-Backbone interact. energy: -0.240 local terms energy: -272.037373 where: bonds (distance) C4'-P energy: -40.074 bonds (distance) P-C4' energy: -57.678 flat angles C4'-P-C4' energy: -64.478 flat angles P-C4'-P energy: -36.440 tors. eta vs tors. theta energy: -73.366 Dist. restrs. and SS energy: 2.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -856.591383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.591383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.551043 (E_RNA) where: Base-Base interactions energy: -589.760 where: short stacking energy: -251.929 Base-Backbone interact. energy: -1.147 local terms energy: -266.643580 where: bonds (distance) C4'-P energy: -51.869 bonds (distance) P-C4' energy: -48.412 flat angles C4'-P-C4' energy: -60.482 flat angles P-C4'-P energy: -32.395 tors. eta vs tors. theta energy: -73.485 Dist. restrs. and SS energy: 0.960 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -752.734794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.734794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.038005 (E_RNA) where: Base-Base interactions energy: -523.221 where: short stacking energy: -206.839 Base-Backbone interact. energy: 0.355 local terms energy: -231.171861 where: bonds (distance) C4'-P energy: -45.547 bonds (distance) P-C4' energy: -44.961 flat angles C4'-P-C4' energy: -53.077 flat angles P-C4'-P energy: -35.030 tors. eta vs tors. theta energy: -52.557 Dist. restrs. and SS energy: 1.303 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -788.698535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.698535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.571499 (E_RNA) where: Base-Base interactions energy: -559.546 where: short stacking energy: -214.333 Base-Backbone interact. energy: -1.740 local terms energy: -228.285976 where: bonds (distance) C4'-P energy: -43.204 bonds (distance) P-C4' energy: -52.204 flat angles C4'-P-C4' energy: -57.240 flat angles P-C4'-P energy: -15.016 tors. eta vs tors. theta energy: -60.623 Dist. restrs. and SS energy: 0.873 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -1125.823390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.823390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.456817 (E_RNA) where: Base-Base interactions energy: -781.371 where: short stacking energy: -330.070 Base-Backbone interact. energy: -1.611 local terms energy: -343.474650 where: bonds (distance) C4'-P energy: -56.482 bonds (distance) P-C4' energy: -70.550 flat angles C4'-P-C4' energy: -73.327 flat angles P-C4'-P energy: -43.911 tors. eta vs tors. theta energy: -99.205 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -1057.983728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.983728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.739048 (E_RNA) where: Base-Base interactions energy: -737.892 where: short stacking energy: -298.471 Base-Backbone interact. energy: -0.035 local terms energy: -321.811928 where: bonds (distance) C4'-P energy: -50.670 bonds (distance) P-C4' energy: -71.355 flat angles C4'-P-C4' energy: -65.672 flat angles P-C4'-P energy: -35.738 tors. eta vs tors. theta energy: -98.377 Dist. restrs. and SS energy: 1.755 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -1034.062561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.062561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.335317 (E_RNA) where: Base-Base interactions energy: -704.616 where: short stacking energy: -283.231 Base-Backbone interact. energy: -0.803 local terms energy: -329.915679 where: bonds (distance) C4'-P energy: -63.524 bonds (distance) P-C4' energy: -68.198 flat angles C4'-P-C4' energy: -68.857 flat angles P-C4'-P energy: -45.573 tors. eta vs tors. theta energy: -83.764 Dist. restrs. and SS energy: 1.273 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -1017.032049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.032049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.113710 (E_RNA) where: Base-Base interactions energy: -703.922 where: short stacking energy: -293.502 Base-Backbone interact. energy: 0.173 local terms energy: -315.364576 where: bonds (distance) C4'-P energy: -65.248 bonds (distance) P-C4' energy: -63.169 flat angles C4'-P-C4' energy: -58.071 flat angles P-C4'-P energy: -43.895 tors. eta vs tors. theta energy: -84.982 Dist. restrs. and SS energy: 2.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -967.983371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.983371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.782513 (E_RNA) where: Base-Base interactions energy: -662.804 where: short stacking energy: -272.355 Base-Backbone interact. energy: -2.199 local terms energy: -303.778881 where: bonds (distance) C4'-P energy: -43.971 bonds (distance) P-C4' energy: -62.269 flat angles C4'-P-C4' energy: -67.163 flat angles P-C4'-P energy: -47.429 tors. eta vs tors. theta energy: -82.947 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -907.795460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.795460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.559748 (E_RNA) where: Base-Base interactions energy: -628.854 where: short stacking energy: -250.801 Base-Backbone interact. energy: -0.652 local terms energy: -280.053636 where: bonds (distance) C4'-P energy: -57.579 bonds (distance) P-C4' energy: -59.353 flat angles C4'-P-C4' energy: -53.232 flat angles P-C4'-P energy: -37.609 tors. eta vs tors. theta energy: -72.280 Dist. restrs. and SS energy: 1.764 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -916.758283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.758283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.551397 (E_RNA) where: Base-Base interactions energy: -639.224 where: short stacking energy: -250.512 Base-Backbone interact. energy: 1.255 local terms energy: -280.582363 where: bonds (distance) C4'-P energy: -46.875 bonds (distance) P-C4' energy: -52.450 flat angles C4'-P-C4' energy: -64.994 flat angles P-C4'-P energy: -36.994 tors. eta vs tors. theta energy: -79.269 Dist. restrs. and SS energy: 1.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -824.886567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.886567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.852053 (E_RNA) where: Base-Base interactions energy: -571.066 where: short stacking energy: -227.041 Base-Backbone interact. energy: -0.915 local terms energy: -253.870687 where: bonds (distance) C4'-P energy: -54.709 bonds (distance) P-C4' energy: -39.479 flat angles C4'-P-C4' energy: -57.001 flat angles P-C4'-P energy: -30.780 tors. eta vs tors. theta energy: -71.902 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -760.958063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.958063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.620490 (E_RNA) where: Base-Base interactions energy: -518.166 where: short stacking energy: -190.686 Base-Backbone interact. energy: -2.257 local terms energy: -242.197929 where: bonds (distance) C4'-P energy: -48.392 bonds (distance) P-C4' energy: -54.856 flat angles C4'-P-C4' energy: -52.559 flat angles P-C4'-P energy: -32.120 tors. eta vs tors. theta energy: -54.270 Dist. restrs. and SS energy: 1.662 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -762.642076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.642076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.531035 (E_RNA) where: Base-Base interactions energy: -526.814 where: short stacking energy: -211.366 Base-Backbone interact. energy: 0.053 local terms energy: -240.770362 where: bonds (distance) C4'-P energy: -39.358 bonds (distance) P-C4' energy: -56.502 flat angles C4'-P-C4' energy: -54.786 flat angles P-C4'-P energy: -39.603 tors. eta vs tors. theta energy: -50.522 Dist. restrs. and SS energy: 4.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -1107.353229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.353229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.842717 (E_RNA) where: Base-Base interactions energy: -765.738 where: short stacking energy: -303.574 Base-Backbone interact. energy: -1.124 local terms energy: -340.981067 where: bonds (distance) C4'-P energy: -66.061 bonds (distance) P-C4' energy: -71.078 flat angles C4'-P-C4' energy: -68.393 flat angles P-C4'-P energy: -46.938 tors. eta vs tors. theta energy: -88.512 Dist. restrs. and SS energy: 0.489 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -1056.981552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.981552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.882773 (E_RNA) where: Base-Base interactions energy: -709.082 where: short stacking energy: -301.594 Base-Backbone interact. energy: -0.759 local terms energy: -348.041390 where: bonds (distance) C4'-P energy: -65.037 bonds (distance) P-C4' energy: -64.244 flat angles C4'-P-C4' energy: -69.093 flat angles P-C4'-P energy: -50.307 tors. eta vs tors. theta energy: -99.360 Dist. restrs. and SS energy: 0.901 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -1047.169290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.169290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.800174 (E_RNA) where: Base-Base interactions energy: -723.632 where: short stacking energy: -312.464 Base-Backbone interact. energy: -1.130 local terms energy: -323.037723 where: bonds (distance) C4'-P energy: -54.680 bonds (distance) P-C4' energy: -50.917 flat angles C4'-P-C4' energy: -71.909 flat angles P-C4'-P energy: -49.537 tors. eta vs tors. theta energy: -95.995 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -998.873968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.873968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.407364 (E_RNA) where: Base-Base interactions energy: -687.428 where: short stacking energy: -272.455 Base-Backbone interact. energy: -2.255 local terms energy: -310.724199 where: bonds (distance) C4'-P energy: -47.941 bonds (distance) P-C4' energy: -58.735 flat angles C4'-P-C4' energy: -69.615 flat angles P-C4'-P energy: -50.546 tors. eta vs tors. theta energy: -83.888 Dist. restrs. and SS energy: 1.533 (S_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: 368 Temperature: 1.100000 Total energy: -938.473265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.473265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.475213 (E_RNA) where: Base-Base interactions energy: -638.968 where: short stacking energy: -270.949 Base-Backbone interact. energy: 2.732 local terms energy: -303.238935 where: bonds (distance) C4'-P energy: -54.653 bonds (distance) P-C4' energy: -61.398 flat angles C4'-P-C4' energy: -61.548 flat angles P-C4'-P energy: -44.300 tors. eta vs tors. theta energy: -81.340 Dist. restrs. and SS energy: 1.002 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -892.425140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.425140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.022187 (E_RNA) where: Base-Base interactions energy: -615.114 where: short stacking energy: -254.171 Base-Backbone interact. energy: -1.971 local terms energy: -275.936687 where: bonds (distance) C4'-P energy: -46.247 bonds (distance) P-C4' energy: -55.368 flat angles C4'-P-C4' energy: -57.568 flat angles P-C4'-P energy: -42.537 tors. eta vs tors. theta energy: -74.217 Dist. restrs. and SS energy: 0.597 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -891.120375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.120375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -892.783288 (E_RNA) where: Base-Base interactions energy: -599.418 where: short stacking energy: -256.621 Base-Backbone interact. energy: 2.165 local terms energy: -295.530397 where: bonds (distance) C4'-P energy: -42.594 bonds (distance) P-C4' energy: -54.510 flat angles C4'-P-C4' energy: -70.330 flat angles P-C4'-P energy: -43.859 tors. eta vs tors. theta energy: -84.237 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -834.951878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.951878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.556871 (E_RNA) where: Base-Base interactions energy: -563.687 where: short stacking energy: -225.222 Base-Backbone interact. energy: -2.228 local terms energy: -273.642458 where: bonds (distance) C4'-P energy: -62.380 bonds (distance) P-C4' energy: -54.227 flat angles C4'-P-C4' energy: -55.200 flat angles P-C4'-P energy: -39.365 tors. eta vs tors. theta energy: -62.471 Dist. restrs. and SS energy: 4.605 (S_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: 368 Temperature: 1.300000 Total energy: -749.216031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.216031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.997132 (E_RNA) where: Base-Base interactions energy: -512.292 where: short stacking energy: -207.172 Base-Backbone interact. energy: -2.867 local terms energy: -235.837668 where: bonds (distance) C4'-P energy: -45.083 bonds (distance) P-C4' energy: -55.571 flat angles C4'-P-C4' energy: -52.171 flat angles P-C4'-P energy: -29.948 tors. eta vs tors. theta energy: -53.065 Dist. restrs. and SS energy: 1.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -771.357956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.357956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.444635 (E_RNA) where: Base-Base interactions energy: -532.781 where: short stacking energy: -214.883 Base-Backbone interact. energy: -0.349 local terms energy: -240.313695 where: bonds (distance) C4'-P energy: -49.143 bonds (distance) P-C4' energy: -43.998 flat angles C4'-P-C4' energy: -58.519 flat angles P-C4'-P energy: -28.186 tors. eta vs tors. theta energy: -60.468 Dist. restrs. and SS energy: 2.087 (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: 9 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -1106.691519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.691519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.143948 (E_RNA) where: Base-Base interactions energy: -768.327 where: short stacking energy: -308.180 Base-Backbone interact. energy: -2.324 local terms energy: -337.492690 where: bonds (distance) C4'-P energy: -67.728 bonds (distance) P-C4' energy: -64.120 flat angles C4'-P-C4' energy: -70.909 flat angles P-C4'-P energy: -41.240 tors. eta vs tors. theta energy: -93.496 Dist. restrs. and SS energy: 1.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -1078.658165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.658165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.014040 (E_RNA) where: Base-Base interactions energy: -743.479 where: short stacking energy: -321.708 Base-Backbone interact. energy: -0.986 local terms energy: -335.549032 where: bonds (distance) C4'-P energy: -55.725 bonds (distance) P-C4' energy: -67.372 flat angles C4'-P-C4' energy: -70.290 flat angles P-C4'-P energy: -50.060 tors. eta vs tors. theta energy: -92.101 Dist. restrs. and SS energy: 1.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -1022.796120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.796120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.144392 (E_RNA) where: Base-Base interactions energy: -690.666 where: short stacking energy: -284.029 Base-Backbone interact. energy: -2.787 local terms energy: -331.691177 where: bonds (distance) C4'-P energy: -64.995 bonds (distance) P-C4' energy: -61.545 flat angles C4'-P-C4' energy: -69.176 flat angles P-C4'-P energy: -51.952 tors. eta vs tors. theta energy: -84.022 Dist. restrs. and SS energy: 2.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -974.631498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.631498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.412033 (E_RNA) where: Base-Base interactions energy: -663.370 where: short stacking energy: -271.853 Base-Backbone interact. energy: -0.604 local terms energy: -311.437535 where: bonds (distance) C4'-P energy: -63.575 bonds (distance) P-C4' energy: -53.285 flat angles C4'-P-C4' energy: -72.300 flat angles P-C4'-P energy: -41.396 tors. eta vs tors. theta energy: -80.882 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -958.072484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.072484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.332676 (E_RNA) where: Base-Base interactions energy: -663.128 where: short stacking energy: -271.453 Base-Backbone interact. energy: -0.573 local terms energy: -296.631545 where: bonds (distance) C4'-P energy: -53.457 bonds (distance) P-C4' energy: -52.274 flat angles C4'-P-C4' energy: -63.207 flat angles P-C4'-P energy: -39.554 tors. eta vs tors. theta energy: -88.139 Dist. restrs. and SS energy: 2.260 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -914.551353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.551353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.601157 (E_RNA) where: Base-Base interactions energy: -632.935 where: short stacking energy: -270.888 Base-Backbone interact. energy: 0.211 local terms energy: -283.876350 where: bonds (distance) C4'-P energy: -44.289 bonds (distance) P-C4' energy: -58.950 flat angles C4'-P-C4' energy: -57.808 flat angles P-C4'-P energy: -43.053 tors. eta vs tors. theta energy: -79.776 Dist. restrs. and SS energy: 2.050 (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: 8 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -855.360428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.360428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.118885 (E_RNA) where: Base-Base interactions energy: -569.285 where: short stacking energy: -228.542 Base-Backbone interact. energy: 1.244 local terms energy: -289.077661 where: bonds (distance) C4'-P energy: -60.176 bonds (distance) P-C4' energy: -52.095 flat angles C4'-P-C4' energy: -61.841 flat angles P-C4'-P energy: -44.137 tors. eta vs tors. theta energy: -70.829 Dist. restrs. and SS energy: 1.758 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -869.980541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.980541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.917315 (E_RNA) where: Base-Base interactions energy: -600.656 where: short stacking energy: -238.966 Base-Backbone interact. energy: 2.391 local terms energy: -272.652609 where: bonds (distance) C4'-P energy: -51.017 bonds (distance) P-C4' energy: -62.126 flat angles C4'-P-C4' energy: -57.375 flat angles P-C4'-P energy: -33.505 tors. eta vs tors. theta energy: -68.630 Dist. restrs. and SS energy: 0.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -773.320826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.320826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.549273 (E_RNA) where: Base-Base interactions energy: -534.963 where: short stacking energy: -215.457 Base-Backbone interact. energy: -0.321 local terms energy: -239.265480 where: bonds (distance) C4'-P energy: -47.036 bonds (distance) P-C4' energy: -56.725 flat angles C4'-P-C4' energy: -51.935 flat angles P-C4'-P energy: -37.213 tors. eta vs tors. theta energy: -46.357 Dist. restrs. and SS energy: 1.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 369 Temperature: 1.350000 Total energy: -763.443230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.443230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.881342 (E_RNA) where: Base-Base interactions energy: -506.433 where: short stacking energy: -194.746 Base-Backbone interact. energy: 0.109 local terms energy: -259.557719 where: bonds (distance) C4'-P energy: -44.190 bonds (distance) P-C4' energy: -53.790 flat angles C4'-P-C4' energy: -59.752 flat angles P-C4'-P energy: -37.343 tors. eta vs tors. theta energy: -64.482 Dist. restrs. and SS energy: 2.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -1090.651029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.651029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1091.041494 (E_RNA) where: Base-Base interactions energy: -753.208 where: short stacking energy: -293.932 Base-Backbone interact. energy: -1.954 local terms energy: -335.878782 where: bonds (distance) C4'-P energy: -71.018 bonds (distance) P-C4' energy: -57.081 flat angles C4'-P-C4' energy: -64.947 flat angles P-C4'-P energy: -52.008 tors. eta vs tors. theta energy: -90.826 Dist. restrs. and SS energy: 0.390 (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: 3 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -1043.495208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.495208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.629875 (E_RNA) where: Base-Base interactions energy: -712.175 where: short stacking energy: -275.550 Base-Backbone interact. energy: -0.935 local terms energy: -331.519519 where: bonds (distance) C4'-P energy: -59.343 bonds (distance) P-C4' energy: -63.947 flat angles C4'-P-C4' energy: -68.050 flat angles P-C4'-P energy: -51.409 tors. eta vs tors. theta energy: -88.771 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -1008.089394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.089394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.800776 (E_RNA) where: Base-Base interactions energy: -680.711 where: short stacking energy: -282.052 Base-Backbone interact. energy: -1.961 local terms energy: -326.128971 where: bonds (distance) C4'-P energy: -62.103 bonds (distance) P-C4' energy: -66.351 flat angles C4'-P-C4' energy: -62.299 flat angles P-C4'-P energy: -46.663 tors. eta vs tors. theta energy: -88.713 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -988.217859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.217859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.103967 (E_RNA) where: Base-Base interactions energy: -685.008 where: short stacking energy: -275.760 Base-Backbone interact. energy: -0.329 local terms energy: -304.767111 where: bonds (distance) C4'-P energy: -56.424 bonds (distance) P-C4' energy: -64.099 flat angles C4'-P-C4' energy: -70.900 flat angles P-C4'-P energy: -42.540 tors. eta vs tors. theta energy: -70.804 Dist. restrs. and SS energy: 1.886 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -957.289094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.289094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.666503 (E_RNA) where: Base-Base interactions energy: -660.942 where: short stacking energy: -267.742 Base-Backbone interact. energy: 0.500 local terms energy: -298.224103 where: bonds (distance) C4'-P energy: -58.878 bonds (distance) P-C4' energy: -52.824 flat angles C4'-P-C4' energy: -65.765 flat angles P-C4'-P energy: -43.820 tors. eta vs tors. theta energy: -76.937 Dist. restrs. and SS energy: 1.377 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -913.480225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.480225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.903702 (E_RNA) where: Base-Base interactions energy: -617.354 where: short stacking energy: -257.562 Base-Backbone interact. energy: -0.771 local terms energy: -296.778241 where: bonds (distance) C4'-P energy: -53.525 bonds (distance) P-C4' energy: -64.217 flat angles C4'-P-C4' energy: -64.119 flat angles P-C4'-P energy: -42.958 tors. eta vs tors. theta energy: -71.958 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -844.608384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.608384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.351519 (E_RNA) where: Base-Base interactions energy: -565.490 where: short stacking energy: -229.116 Base-Backbone interact. energy: -1.003 local terms energy: -278.858481 where: bonds (distance) C4'-P energy: -61.261 bonds (distance) P-C4' energy: -57.888 flat angles C4'-P-C4' energy: -53.804 flat angles P-C4'-P energy: -40.045 tors. eta vs tors. theta energy: -65.860 Dist. restrs. and SS energy: 0.743 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -835.106365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.106365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.829680 (E_RNA) where: Base-Base interactions energy: -595.490 where: short stacking energy: -251.205 Base-Backbone interact. energy: -0.733 local terms energy: -240.607476 where: bonds (distance) C4'-P energy: -42.908 bonds (distance) P-C4' energy: -37.934 flat angles C4'-P-C4' energy: -56.455 flat angles P-C4'-P energy: -35.297 tors. eta vs tors. theta energy: -68.014 Dist. restrs. and SS energy: 1.723 (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: 1 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -768.084766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.084766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.022855 (E_RNA) where: Base-Base interactions energy: -539.234 where: short stacking energy: -213.547 Base-Backbone interact. energy: -1.158 local terms energy: -228.631354 where: bonds (distance) C4'-P energy: -51.467 bonds (distance) P-C4' energy: -36.872 flat angles C4'-P-C4' energy: -54.765 flat angles P-C4'-P energy: -37.956 tors. eta vs tors. theta energy: -47.572 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -735.391580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.391580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.670048 (E_RNA) where: Base-Base interactions energy: -498.004 where: short stacking energy: -186.848 Base-Backbone interact. energy: -1.774 local terms energy: -237.891663 where: bonds (distance) C4'-P energy: -51.440 bonds (distance) P-C4' energy: -52.394 flat angles C4'-P-C4' energy: -52.971 flat angles P-C4'-P energy: -36.420 tors. eta vs tors. theta energy: -44.667 Dist. restrs. and SS energy: 2.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -1123.075621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.075621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.836527 (E_RNA) where: Base-Base interactions energy: -767.823 where: short stacking energy: -324.444 Base-Backbone interact. energy: -1.825 local terms energy: -354.188748 where: bonds (distance) C4'-P energy: -56.590 bonds (distance) P-C4' energy: -67.285 flat angles C4'-P-C4' energy: -73.965 flat angles P-C4'-P energy: -60.398 tors. eta vs tors. theta energy: -95.952 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -1086.132100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.132100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.937444 (E_RNA) where: Base-Base interactions energy: -746.423 where: short stacking energy: -323.583 Base-Backbone interact. energy: -0.632 local terms energy: -339.882093 where: bonds (distance) C4'-P energy: -60.411 bonds (distance) P-C4' energy: -68.451 flat angles C4'-P-C4' energy: -64.433 flat angles P-C4'-P energy: -42.397 tors. eta vs tors. theta energy: -104.190 Dist. restrs. and SS energy: 0.805 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -1020.895249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.895249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.620212 (E_RNA) where: Base-Base interactions energy: -704.615 where: short stacking energy: -280.991 Base-Backbone interact. energy: -0.307 local terms energy: -316.698496 where: bonds (distance) C4'-P energy: -50.193 bonds (distance) P-C4' energy: -63.616 flat angles C4'-P-C4' energy: -69.440 flat angles P-C4'-P energy: -50.131 tors. eta vs tors. theta energy: -83.318 Dist. restrs. and SS energy: 0.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -979.757889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.757889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.265065 (E_RNA) where: Base-Base interactions energy: -665.258 where: short stacking energy: -274.912 Base-Backbone interact. energy: -0.553 local terms energy: -314.453854 where: bonds (distance) C4'-P energy: -51.101 bonds (distance) P-C4' energy: -65.306 flat angles C4'-P-C4' energy: -71.892 flat angles P-C4'-P energy: -52.373 tors. eta vs tors. theta energy: -73.782 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -971.173928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.173928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.444981 (E_RNA) where: Base-Base interactions energy: -667.387 where: short stacking energy: -259.201 Base-Backbone interact. energy: -0.418 local terms energy: -304.639921 where: bonds (distance) C4'-P energy: -49.765 bonds (distance) P-C4' energy: -59.880 flat angles C4'-P-C4' energy: -62.222 flat angles P-C4'-P energy: -47.252 tors. eta vs tors. theta energy: -85.520 Dist. restrs. and SS energy: 1.271 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -953.782714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.782714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.602011 (E_RNA) where: Base-Base interactions energy: -652.609 where: short stacking energy: -275.863 Base-Backbone interact. energy: 0.431 local terms energy: -303.423956 where: bonds (distance) C4'-P energy: -46.795 bonds (distance) P-C4' energy: -62.377 flat angles C4'-P-C4' energy: -72.126 flat angles P-C4'-P energy: -36.783 tors. eta vs tors. theta energy: -85.342 Dist. restrs. and SS energy: 1.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -824.828285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.828285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.405047 (E_RNA) where: Base-Base interactions energy: -561.524 where: short stacking energy: -243.124 Base-Backbone interact. energy: -0.862 local terms energy: -264.018403 where: bonds (distance) C4'-P energy: -43.108 bonds (distance) P-C4' energy: -53.674 flat angles C4'-P-C4' energy: -58.521 flat angles P-C4'-P energy: -44.530 tors. eta vs tors. theta energy: -64.186 Dist. restrs. and SS energy: 1.577 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -792.434042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.434042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.525998 (E_RNA) where: Base-Base interactions energy: -537.521 where: short stacking energy: -215.082 Base-Backbone interact. energy: -0.822 local terms energy: -255.182403 where: bonds (distance) C4'-P energy: -48.675 bonds (distance) P-C4' energy: -50.067 flat angles C4'-P-C4' energy: -56.058 flat angles P-C4'-P energy: -43.391 tors. eta vs tors. theta energy: -56.990 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -820.738247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.738247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.823384 (E_RNA) where: Base-Base interactions energy: -556.140 where: short stacking energy: -225.194 Base-Backbone interact. energy: 1.857 local terms energy: -267.540998 where: bonds (distance) C4'-P energy: -56.317 bonds (distance) P-C4' energy: -52.638 flat angles C4'-P-C4' energy: -59.234 flat angles P-C4'-P energy: -41.395 tors. eta vs tors. theta energy: -57.956 Dist. restrs. and SS energy: 1.085 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -745.120335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.120335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.508725 (E_RNA) where: Base-Base interactions energy: -521.043 where: short stacking energy: -218.195 Base-Backbone interact. energy: 1.127 local terms energy: -226.592714 where: bonds (distance) C4'-P energy: -45.623 bonds (distance) P-C4' energy: -45.767 flat angles C4'-P-C4' energy: -58.611 flat angles P-C4'-P energy: -25.085 tors. eta vs tors. theta energy: -51.506 Dist. restrs. and SS energy: 1.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -1104.251332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.251332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.638752 (E_RNA) where: Base-Base interactions energy: -757.403 where: short stacking energy: -316.236 Base-Backbone interact. energy: -1.898 local terms energy: -345.337320 where: bonds (distance) C4'-P energy: -63.227 bonds (distance) P-C4' energy: -62.335 flat angles C4'-P-C4' energy: -74.564 flat angles P-C4'-P energy: -52.778 tors. eta vs tors. theta energy: -92.434 Dist. restrs. and SS energy: 0.387 (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: 3 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -1093.020399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.020399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.338153 (E_RNA) where: Base-Base interactions energy: -746.346 where: short stacking energy: -325.566 Base-Backbone interact. energy: -0.846 local terms energy: -347.146002 where: bonds (distance) C4'-P energy: -56.584 bonds (distance) P-C4' energy: -66.274 flat angles C4'-P-C4' energy: -72.639 flat angles P-C4'-P energy: -51.288 tors. eta vs tors. theta energy: -100.360 Dist. restrs. and SS energy: 1.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -1045.908798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1045.908798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.960821 (E_RNA) where: Base-Base interactions energy: -716.756 where: short stacking energy: -310.299 Base-Backbone interact. energy: 1.841 local terms energy: -332.045644 where: bonds (distance) C4'-P energy: -65.194 bonds (distance) P-C4' energy: -59.631 flat angles C4'-P-C4' energy: -79.198 flat angles P-C4'-P energy: -34.386 tors. eta vs tors. theta energy: -93.637 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -949.104624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.104624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.795872 (E_RNA) where: Base-Base interactions energy: -641.666 where: short stacking energy: -273.989 Base-Backbone interact. energy: -0.344 local terms energy: -307.785461 where: bonds (distance) C4'-P energy: -57.380 bonds (distance) P-C4' energy: -55.415 flat angles C4'-P-C4' energy: -71.615 flat angles P-C4'-P energy: -47.737 tors. eta vs tors. theta energy: -75.640 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. 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: -992.502009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.502009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.431458 (E_RNA) where: Base-Base interactions energy: -678.255 where: short stacking energy: -280.234 Base-Backbone interact. energy: 0.182 local terms energy: -315.357825 where: bonds (distance) C4'-P energy: -61.299 bonds (distance) P-C4' energy: -54.996 flat angles C4'-P-C4' energy: -63.297 flat angles P-C4'-P energy: -49.518 tors. eta vs tors. theta energy: -86.247 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -967.036634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.036634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.394613 (E_RNA) where: Base-Base interactions energy: -671.108 where: short stacking energy: -274.322 Base-Backbone interact. energy: -1.150 local terms energy: -296.136756 where: bonds (distance) C4'-P energy: -48.818 bonds (distance) P-C4' energy: -52.433 flat angles C4'-P-C4' energy: -64.948 flat angles P-C4'-P energy: -40.682 tors. eta vs tors. theta energy: -89.257 Dist. restrs. and SS energy: 1.358 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -892.802176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.802176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.840689 (E_RNA) where: Base-Base interactions energy: -609.310 where: short stacking energy: -253.032 Base-Backbone interact. energy: -0.793 local terms energy: -283.737870 where: bonds (distance) C4'-P energy: -43.193 bonds (distance) P-C4' energy: -51.777 flat angles C4'-P-C4' energy: -69.536 flat angles P-C4'-P energy: -37.414 tors. eta vs tors. theta energy: -81.817 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -774.643172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.643172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.178588 (E_RNA) where: Base-Base interactions energy: -532.618 where: short stacking energy: -221.988 Base-Backbone interact. energy: -1.378 local terms energy: -242.182960 where: bonds (distance) C4'-P energy: -48.205 bonds (distance) P-C4' energy: -45.129 flat angles C4'-P-C4' energy: -62.332 flat angles P-C4'-P energy: -30.086 tors. eta vs tors. theta energy: -56.431 Dist. restrs. and SS energy: 1.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -764.931984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.931984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.987257 (E_RNA) where: Base-Base interactions energy: -535.086 where: short stacking energy: -209.382 Base-Backbone interact. energy: 1.722 local terms energy: -233.622828 where: bonds (distance) C4'-P energy: -45.890 bonds (distance) P-C4' energy: -55.742 flat angles C4'-P-C4' energy: -49.684 flat angles P-C4'-P energy: -25.025 tors. eta vs tors. theta energy: -57.282 Dist. restrs. and SS energy: 2.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -743.453470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.453470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.062332 (E_RNA) where: Base-Base interactions energy: -527.070 where: short stacking energy: -203.990 Base-Backbone interact. energy: -0.752 local terms energy: -217.239917 where: bonds (distance) C4'-P energy: -30.539 bonds (distance) P-C4' energy: -53.352 flat angles C4'-P-C4' energy: -53.606 flat angles P-C4'-P energy: -36.859 tors. eta vs tors. theta energy: -42.885 Dist. restrs. and SS energy: 1.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -1106.697108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.697108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.725455 (E_RNA) where: Base-Base interactions energy: -746.735 where: short stacking energy: -324.818 Base-Backbone interact. energy: -0.922 local terms energy: -360.069421 where: bonds (distance) C4'-P energy: -70.223 bonds (distance) P-C4' energy: -65.252 flat angles C4'-P-C4' energy: -80.249 flat angles P-C4'-P energy: -44.532 tors. eta vs tors. theta energy: -99.813 Dist. restrs. and SS energy: 1.028 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -1090.175054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1090.175054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.118159 (E_RNA) where: Base-Base interactions energy: -749.683 where: short stacking energy: -335.869 Base-Backbone interact. energy: -1.760 local terms energy: -340.675358 where: bonds (distance) C4'-P energy: -54.922 bonds (distance) P-C4' energy: -55.688 flat angles C4'-P-C4' energy: -73.074 flat angles P-C4'-P energy: -51.447 tors. eta vs tors. theta energy: -105.545 Dist. restrs. and SS energy: 1.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -1022.857542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.857542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.609213 (E_RNA) where: Base-Base interactions energy: -693.612 where: short stacking energy: -294.129 Base-Backbone interact. energy: 1.767 local terms energy: -331.764614 where: bonds (distance) C4'-P energy: -66.650 bonds (distance) P-C4' energy: -63.435 flat angles C4'-P-C4' energy: -71.109 flat angles P-C4'-P energy: -36.119 tors. eta vs tors. theta energy: -94.452 Dist. restrs. and SS energy: 0.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -957.667610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.667610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -958.768609 (E_RNA) where: Base-Base interactions energy: -650.295 where: short stacking energy: -273.447 Base-Backbone interact. energy: -0.345 local terms energy: -308.128355 where: bonds (distance) C4'-P energy: -55.858 bonds (distance) P-C4' energy: -61.391 flat angles C4'-P-C4' energy: -66.782 flat angles P-C4'-P energy: -44.438 tors. eta vs tors. theta energy: -79.660 Dist. restrs. and SS energy: 1.101 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -965.613394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.613394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.673031 (E_RNA) where: Base-Base interactions energy: -666.782 where: short stacking energy: -275.149 Base-Backbone interact. energy: -0.673 local terms energy: -299.218489 where: bonds (distance) C4'-P energy: -54.545 bonds (distance) P-C4' energy: -50.649 flat angles C4'-P-C4' energy: -62.032 flat angles P-C4'-P energy: -43.317 tors. eta vs tors. theta energy: -88.675 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -933.137652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.137652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.246239 (E_RNA) where: Base-Base interactions energy: -639.188 where: short stacking energy: -263.764 Base-Backbone interact. energy: -0.915 local terms energy: -294.143832 where: bonds (distance) C4'-P energy: -57.088 bonds (distance) P-C4' energy: -50.044 flat angles C4'-P-C4' energy: -68.988 flat angles P-C4'-P energy: -42.339 tors. eta vs tors. theta energy: -75.685 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -834.093902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.093902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.002022 (E_RNA) where: Base-Base interactions energy: -582.698 where: short stacking energy: -220.915 Base-Backbone interact. energy: -0.424 local terms energy: -252.880346 where: bonds (distance) C4'-P energy: -40.687 bonds (distance) P-C4' energy: -57.946 flat angles C4'-P-C4' energy: -49.632 flat angles P-C4'-P energy: -42.675 tors. eta vs tors. theta energy: -61.940 Dist. restrs. and SS energy: 1.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -832.083644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.083644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.153586 (E_RNA) where: Base-Base interactions energy: -583.906 where: short stacking energy: -256.618 Base-Backbone interact. energy: -1.042 local terms energy: -248.205454 where: bonds (distance) C4'-P energy: -43.671 bonds (distance) P-C4' energy: -42.849 flat angles C4'-P-C4' energy: -62.612 flat angles P-C4'-P energy: -32.873 tors. eta vs tors. theta energy: -66.200 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -784.091028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.091028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.086588 (E_RNA) where: Base-Base interactions energy: -529.730 where: short stacking energy: -221.898 Base-Backbone interact. energy: -0.762 local terms energy: -254.594490 where: bonds (distance) C4'-P energy: -50.284 bonds (distance) P-C4' energy: -49.569 flat angles C4'-P-C4' energy: -60.452 flat angles P-C4'-P energy: -28.153 tors. eta vs tors. theta energy: -66.137 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -763.772214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.772214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.931697 (E_RNA) where: Base-Base interactions energy: -535.676 where: short stacking energy: -214.616 Base-Backbone interact. energy: 0.738 local terms energy: -229.994028 where: bonds (distance) C4'-P energy: -36.531 bonds (distance) P-C4' energy: -47.634 flat angles C4'-P-C4' energy: -44.354 flat angles P-C4'-P energy: -42.124 tors. eta vs tors. theta energy: -59.351 Dist. restrs. and SS energy: 1.159 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -1114.641253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.641253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1116.518209 (E_RNA) where: Base-Base interactions energy: -778.874 where: short stacking energy: -322.644 Base-Backbone interact. energy: -1.308 local terms energy: -336.336389 where: bonds (distance) C4'-P energy: -61.731 bonds (distance) P-C4' energy: -57.829 flat angles C4'-P-C4' energy: -66.130 flat angles P-C4'-P energy: -49.953 tors. eta vs tors. theta energy: -100.693 Dist. restrs. and SS energy: 1.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -1098.897410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1098.897410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1099.353119 (E_RNA) where: Base-Base interactions energy: -768.968 where: short stacking energy: -324.139 Base-Backbone interact. energy: -0.407 local terms energy: -329.978189 where: bonds (distance) C4'-P energy: -53.352 bonds (distance) P-C4' energy: -60.387 flat angles C4'-P-C4' energy: -73.046 flat angles P-C4'-P energy: -42.746 tors. eta vs tors. theta energy: -100.447 Dist. restrs. and SS energy: 0.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -1038.890178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.890178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.562676 (E_RNA) where: Base-Base interactions energy: -711.564 where: short stacking energy: -298.331 Base-Backbone interact. energy: -1.280 local terms energy: -327.718520 where: bonds (distance) C4'-P energy: -53.100 bonds (distance) P-C4' energy: -64.946 flat angles C4'-P-C4' energy: -74.778 flat angles P-C4'-P energy: -44.071 tors. eta vs tors. theta energy: -90.824 Dist. restrs. and SS energy: 1.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -1014.753910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.753910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.560273 (E_RNA) where: Base-Base interactions energy: -700.826 where: short stacking energy: -294.623 Base-Backbone interact. energy: -0.820 local terms energy: -314.914334 where: bonds (distance) C4'-P energy: -67.754 bonds (distance) P-C4' energy: -50.608 flat angles C4'-P-C4' energy: -64.691 flat angles P-C4'-P energy: -43.831 tors. eta vs tors. theta energy: -88.030 Dist. restrs. and SS energy: 1.806 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -954.909017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.909017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.092821 (E_RNA) where: Base-Base interactions energy: -650.008 where: short stacking energy: -257.179 Base-Backbone interact. energy: -1.295 local terms energy: -304.789941 where: bonds (distance) C4'-P energy: -53.747 bonds (distance) P-C4' energy: -59.585 flat angles C4'-P-C4' energy: -67.630 flat angles P-C4'-P energy: -49.400 tors. eta vs tors. theta energy: -74.428 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -933.106145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.106145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -933.771410 (E_RNA) where: Base-Base interactions energy: -657.451 where: short stacking energy: -265.105 Base-Backbone interact. energy: 2.688 local terms energy: -279.007921 where: bonds (distance) C4'-P energy: -44.026 bonds (distance) P-C4' energy: -64.037 flat angles C4'-P-C4' energy: -66.455 flat angles P-C4'-P energy: -30.825 tors. eta vs tors. theta energy: -73.665 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -854.115441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.115441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.796597 (E_RNA) where: Base-Base interactions energy: -579.879 where: short stacking energy: -232.842 Base-Backbone interact. energy: -0.213 local terms energy: -277.704552 where: bonds (distance) C4'-P energy: -43.812 bonds (distance) P-C4' energy: -54.611 flat angles C4'-P-C4' energy: -61.281 flat angles P-C4'-P energy: -46.705 tors. eta vs tors. theta energy: -71.295 Dist. restrs. and SS energy: 3.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -813.636778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.636778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.144544 (E_RNA) where: Base-Base interactions energy: -546.351 where: short stacking energy: -220.416 Base-Backbone interact. energy: 1.813 local terms energy: -269.606474 where: bonds (distance) C4'-P energy: -52.786 bonds (distance) P-C4' energy: -55.075 flat angles C4'-P-C4' energy: -53.724 flat angles P-C4'-P energy: -41.784 tors. eta vs tors. theta energy: -66.239 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -762.624308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.624308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.326737 (E_RNA) where: Base-Base interactions energy: -525.531 where: short stacking energy: -221.995 Base-Backbone interact. energy: -1.157 local terms energy: -236.638537 where: bonds (distance) C4'-P energy: -37.639 bonds (distance) P-C4' energy: -54.090 flat angles C4'-P-C4' energy: -44.860 flat angles P-C4'-P energy: -39.767 tors. eta vs tors. theta energy: -60.283 Dist. restrs. and SS energy: 0.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -729.928682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.928682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.292253 (E_RNA) where: Base-Base interactions energy: -498.403 where: short stacking energy: -199.231 Base-Backbone interact. energy: -2.203 local terms energy: -230.686912 where: bonds (distance) C4'-P energy: -53.347 bonds (distance) P-C4' energy: -39.297 flat angles C4'-P-C4' energy: -54.032 flat angles P-C4'-P energy: -35.872 tors. eta vs tors. theta energy: -48.139 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -1096.288700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.288700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.567578 (E_RNA) where: Base-Base interactions energy: -742.623 where: short stacking energy: -305.922 Base-Backbone interact. energy: -0.993 local terms energy: -353.951858 where: bonds (distance) C4'-P energy: -67.641 bonds (distance) P-C4' energy: -68.956 flat angles C4'-P-C4' energy: -73.095 flat angles P-C4'-P energy: -46.749 tors. eta vs tors. theta energy: -97.511 Dist. restrs. and SS energy: 1.279 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -1072.997339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.997339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.193180 (E_RNA) where: Base-Base interactions energy: -712.814 where: short stacking energy: -310.226 Base-Backbone interact. energy: 1.026 local terms energy: -362.405088 where: bonds (distance) C4'-P energy: -70.674 bonds (distance) P-C4' energy: -64.216 flat angles C4'-P-C4' energy: -74.061 flat angles P-C4'-P energy: -47.608 tors. eta vs tors. theta energy: -105.846 Dist. restrs. and SS energy: 1.196 (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: 6 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -1043.666733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.666733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.296835 (E_RNA) where: Base-Base interactions energy: -715.483 where: short stacking energy: -304.341 Base-Backbone interact. energy: -0.853 local terms energy: -327.960470 where: bonds (distance) C4'-P energy: -57.067 bonds (distance) P-C4' energy: -60.877 flat angles C4'-P-C4' energy: -65.992 flat angles P-C4'-P energy: -50.427 tors. eta vs tors. theta energy: -93.598 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -997.618861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.618861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.353751 (E_RNA) where: Base-Base interactions energy: -685.145 where: short stacking energy: -280.394 Base-Backbone interact. energy: -1.243 local terms energy: -311.965739 where: bonds (distance) C4'-P energy: -64.517 bonds (distance) P-C4' energy: -61.143 flat angles C4'-P-C4' energy: -62.016 flat angles P-C4'-P energy: -40.221 tors. eta vs tors. theta energy: -84.069 Dist. restrs. and SS energy: 0.735 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -944.700652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -944.700652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.080142 (E_RNA) where: Base-Base interactions energy: -643.390 where: short stacking energy: -287.195 Base-Backbone interact. energy: -0.018 local terms energy: -304.672769 where: bonds (distance) C4'-P energy: -53.055 bonds (distance) P-C4' energy: -58.200 flat angles C4'-P-C4' energy: -60.399 flat angles P-C4'-P energy: -52.091 tors. eta vs tors. theta energy: -80.928 Dist. restrs. and SS energy: 3.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -945.380313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.380313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.915970 (E_RNA) where: Base-Base interactions energy: -647.458 where: short stacking energy: -257.563 Base-Backbone interact. energy: -0.299 local terms energy: -298.159774 where: bonds (distance) C4'-P energy: -63.727 bonds (distance) P-C4' energy: -48.130 flat angles C4'-P-C4' energy: -58.726 flat angles P-C4'-P energy: -42.859 tors. eta vs tors. theta energy: -84.717 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -855.373228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.373228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.364053 (E_RNA) where: Base-Base interactions energy: -586.585 where: short stacking energy: -228.679 Base-Backbone interact. energy: -2.334 local terms energy: -267.445115 where: bonds (distance) C4'-P energy: -54.120 bonds (distance) P-C4' energy: -56.938 flat angles C4'-P-C4' energy: -55.004 flat angles P-C4'-P energy: -37.312 tors. eta vs tors. theta energy: -64.071 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -795.601612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.601612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.798449 (E_RNA) where: Base-Base interactions energy: -545.723 where: short stacking energy: -212.339 Base-Backbone interact. energy: -0.775 local terms energy: -250.300155 where: bonds (distance) C4'-P energy: -37.415 bonds (distance) P-C4' energy: -55.191 flat angles C4'-P-C4' energy: -59.369 flat angles P-C4'-P energy: -38.555 tors. eta vs tors. theta energy: -59.769 Dist. restrs. and SS energy: 1.197 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -791.754926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.754926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.299779 (E_RNA) where: Base-Base interactions energy: -526.789 where: short stacking energy: -210.434 Base-Backbone interact. energy: -1.453 local terms energy: -264.057663 where: bonds (distance) C4'-P energy: -47.536 bonds (distance) P-C4' energy: -50.346 flat angles C4'-P-C4' energy: -55.635 flat angles P-C4'-P energy: -48.336 tors. eta vs tors. theta energy: -62.205 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -725.555585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.555585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.321168 (E_RNA) where: Base-Base interactions energy: -478.026 where: short stacking energy: -197.541 Base-Backbone interact. energy: -0.612 local terms energy: -247.682608 where: bonds (distance) C4'-P energy: -48.490 bonds (distance) P-C4' energy: -51.677 flat angles C4'-P-C4' energy: -59.641 flat angles P-C4'-P energy: -43.239 tors. eta vs tors. theta energy: -44.636 Dist. restrs. and SS energy: 0.766 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -1092.174002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.174002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1092.853489 (E_RNA) where: Base-Base interactions energy: -733.931 where: short stacking energy: -320.991 Base-Backbone interact. energy: 0.392 local terms energy: -359.315215 where: bonds (distance) C4'-P energy: -63.686 bonds (distance) P-C4' energy: -60.860 flat angles C4'-P-C4' energy: -77.188 flat angles P-C4'-P energy: -51.286 tors. eta vs tors. theta energy: -106.295 Dist. restrs. and SS energy: 0.679 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -1057.323324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.323324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.684801 (E_RNA) where: Base-Base interactions energy: -750.735 where: short stacking energy: -312.657 Base-Backbone interact. energy: 0.197 local terms energy: -309.146564 where: bonds (distance) C4'-P energy: -53.482 bonds (distance) P-C4' energy: -45.706 flat angles C4'-P-C4' energy: -71.231 flat angles P-C4'-P energy: -45.645 tors. eta vs tors. theta energy: -93.083 Dist. restrs. and SS energy: 2.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -1008.916633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.916633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.968820 (E_RNA) where: Base-Base interactions energy: -700.207 where: short stacking energy: -311.634 Base-Backbone interact. energy: -0.453 local terms energy: -309.308408 where: bonds (distance) C4'-P energy: -54.488 bonds (distance) P-C4' energy: -61.951 flat angles C4'-P-C4' energy: -65.233 flat angles P-C4'-P energy: -41.936 tors. eta vs tors. theta energy: -85.700 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -1016.631977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.631977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.386411 (E_RNA) where: Base-Base interactions energy: -706.647 where: short stacking energy: -295.209 Base-Backbone interact. energy: 0.744 local terms energy: -311.483172 where: bonds (distance) C4'-P energy: -62.466 bonds (distance) P-C4' energy: -49.745 flat angles C4'-P-C4' energy: -72.482 flat angles P-C4'-P energy: -45.967 tors. eta vs tors. theta energy: -80.823 Dist. restrs. and SS energy: 0.754 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -977.687608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.687608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.472806 (E_RNA) where: Base-Base interactions energy: -665.118 where: short stacking energy: -280.486 Base-Backbone interact. energy: -0.756 local terms energy: -312.599144 where: bonds (distance) C4'-P energy: -64.794 bonds (distance) P-C4' energy: -52.734 flat angles C4'-P-C4' energy: -68.156 flat angles P-C4'-P energy: -40.860 tors. eta vs tors. theta energy: -86.054 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -949.260321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -949.260321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -950.309834 (E_RNA) where: Base-Base interactions energy: -667.054 where: short stacking energy: -272.374 Base-Backbone interact. energy: -0.386 local terms energy: -282.870302 where: bonds (distance) C4'-P energy: -48.128 bonds (distance) P-C4' energy: -50.827 flat angles C4'-P-C4' energy: -64.665 flat angles P-C4'-P energy: -36.903 tors. eta vs tors. theta energy: -82.347 Dist. restrs. and SS energy: 1.050 (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: 5 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -876.009909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.009909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.810887 (E_RNA) where: Base-Base interactions energy: -612.074 where: short stacking energy: -254.997 Base-Backbone interact. energy: -1.676 local terms energy: -264.060987 where: bonds (distance) C4'-P energy: -43.774 bonds (distance) P-C4' energy: -50.924 flat angles C4'-P-C4' energy: -53.633 flat angles P-C4'-P energy: -37.016 tors. eta vs tors. theta energy: -78.714 Dist. restrs. and SS energy: 1.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -777.853187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.853187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.209688 (E_RNA) where: Base-Base interactions energy: -519.961 where: short stacking energy: -205.348 Base-Backbone interact. energy: 2.248 local terms energy: -260.496381 where: bonds (distance) C4'-P energy: -61.329 bonds (distance) P-C4' energy: -53.590 flat angles C4'-P-C4' energy: -58.612 flat angles P-C4'-P energy: -33.450 tors. eta vs tors. theta energy: -53.515 Dist. restrs. and SS energy: 0.357 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -770.516168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.516168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.011251 (E_RNA) where: Base-Base interactions energy: -520.809 where: short stacking energy: -205.403 Base-Backbone interact. energy: 2.582 local terms energy: -252.783644 where: bonds (distance) C4'-P energy: -51.734 bonds (distance) P-C4' energy: -55.524 flat angles C4'-P-C4' energy: -59.676 flat angles P-C4'-P energy: -29.492 tors. eta vs tors. theta energy: -56.358 Dist. restrs. and SS energy: 0.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -752.815052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.815052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.052775 (E_RNA) where: Base-Base interactions energy: -525.256 where: short stacking energy: -194.062 Base-Backbone interact. energy: 4.403 local terms energy: -233.199248 where: bonds (distance) C4'-P energy: -45.094 bonds (distance) P-C4' energy: -57.802 flat angles C4'-P-C4' energy: -49.197 flat angles P-C4'-P energy: -27.850 tors. eta vs tors. theta energy: -53.256 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -1105.629234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.629234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.020658 (E_RNA) where: Base-Base interactions energy: -735.099 where: short stacking energy: -324.251 Base-Backbone interact. energy: 1.404 local terms energy: -372.326213 where: bonds (distance) C4'-P energy: -71.893 bonds (distance) P-C4' energy: -71.801 flat angles C4'-P-C4' energy: -76.813 flat angles P-C4'-P energy: -51.226 tors. eta vs tors. theta energy: -100.594 Dist. restrs. and SS energy: 0.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -1081.141343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1081.141343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.628382 (E_RNA) where: Base-Base interactions energy: -749.307 where: short stacking energy: -313.483 Base-Backbone interact. energy: -0.793 local terms energy: -332.528389 where: bonds (distance) C4'-P energy: -68.880 bonds (distance) P-C4' energy: -63.303 flat angles C4'-P-C4' energy: -65.196 flat angles P-C4'-P energy: -33.926 tors. eta vs tors. theta energy: -101.224 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -1015.904801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.904801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.236648 (E_RNA) where: Base-Base interactions energy: -712.091 where: short stacking energy: -285.346 Base-Backbone interact. energy: -1.901 local terms energy: -303.244386 where: bonds (distance) C4'-P energy: -55.864 bonds (distance) P-C4' energy: -50.401 flat angles C4'-P-C4' energy: -65.589 flat angles P-C4'-P energy: -47.399 tors. eta vs tors. theta energy: -83.991 Dist. restrs. and SS energy: 1.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -1003.069375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.069375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.472249 (E_RNA) where: Base-Base interactions energy: -685.713 where: short stacking energy: -286.501 Base-Backbone interact. energy: -2.102 local terms energy: -316.657221 where: bonds (distance) C4'-P energy: -56.842 bonds (distance) P-C4' energy: -56.127 flat angles C4'-P-C4' energy: -68.542 flat angles P-C4'-P energy: -43.047 tors. eta vs tors. theta energy: -92.099 Dist. restrs. and SS energy: 1.403 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -967.242195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.242195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.494388 (E_RNA) where: Base-Base interactions energy: -656.516 where: short stacking energy: -266.729 Base-Backbone interact. energy: -0.924 local terms energy: -311.054625 where: bonds (distance) C4'-P energy: -60.883 bonds (distance) P-C4' energy: -52.211 flat angles C4'-P-C4' energy: -73.524 flat angles P-C4'-P energy: -43.415 tors. eta vs tors. theta energy: -81.021 Dist. restrs. and SS energy: 1.252 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -919.252090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.252090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.637251 (E_RNA) where: Base-Base interactions energy: -645.414 where: short stacking energy: -276.677 Base-Backbone interact. energy: 2.924 local terms energy: -278.147573 where: bonds (distance) C4'-P energy: -50.953 bonds (distance) P-C4' energy: -52.948 flat angles C4'-P-C4' energy: -59.351 flat angles P-C4'-P energy: -30.029 tors. eta vs tors. theta energy: -84.866 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -907.834780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -907.834780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.199700 (E_RNA) where: Base-Base interactions energy: -643.194 where: short stacking energy: -262.607 Base-Backbone interact. energy: -2.487 local terms energy: -263.519395 where: bonds (distance) C4'-P energy: -36.633 bonds (distance) P-C4' energy: -51.434 flat angles C4'-P-C4' energy: -63.011 flat angles P-C4'-P energy: -38.866 tors. eta vs tors. theta energy: -73.576 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -857.962204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.962204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.836975 (E_RNA) where: Base-Base interactions energy: -578.216 where: short stacking energy: -214.269 Base-Backbone interact. energy: -1.848 local terms energy: -279.772589 where: bonds (distance) C4'-P energy: -50.607 bonds (distance) P-C4' energy: -62.021 flat angles C4'-P-C4' energy: -61.538 flat angles P-C4'-P energy: -34.656 tors. eta vs tors. theta energy: -70.952 Dist. restrs. and SS energy: 1.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -740.929135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.929135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.327377 (E_RNA) where: Base-Base interactions energy: -500.971 where: short stacking energy: -201.948 Base-Backbone interact. energy: 0.464 local terms energy: -241.820612 where: bonds (distance) C4'-P energy: -45.848 bonds (distance) P-C4' energy: -49.183 flat angles C4'-P-C4' energy: -54.877 flat angles P-C4'-P energy: -44.664 tors. eta vs tors. theta energy: -47.249 Dist. restrs. and SS energy: 1.398 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -723.573145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.573145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.132802 (E_RNA) where: Base-Base interactions energy: -483.280 where: short stacking energy: -188.684 Base-Backbone interact. energy: 0.579 local terms energy: -241.431175 where: bonds (distance) C4'-P energy: -41.351 bonds (distance) P-C4' energy: -58.131 flat angles C4'-P-C4' energy: -46.311 flat angles P-C4'-P energy: -45.375 tors. eta vs tors. theta energy: -50.263 Dist. restrs. and SS energy: 0.560 (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: 378 Temperature: 0.900000 Total energy: -1100.274465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.274465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.589149 (E_RNA) where: Base-Base interactions energy: -749.279 where: short stacking energy: -323.664 Base-Backbone interact. energy: -0.796 local terms energy: -351.514652 where: bonds (distance) C4'-P energy: -61.945 bonds (distance) P-C4' energy: -67.703 flat angles C4'-P-C4' energy: -68.672 flat angles P-C4'-P energy: -53.545 tors. eta vs tors. theta energy: -99.649 Dist. restrs. and SS energy: 1.315 (S_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: 378 Temperature: 0.950000 Total energy: -1094.244324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.244324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.104777 (E_RNA) where: Base-Base interactions energy: -756.069 where: short stacking energy: -302.409 Base-Backbone interact. energy: 0.219 local terms energy: -339.254728 where: bonds (distance) C4'-P energy: -67.209 bonds (distance) P-C4' energy: -56.302 flat angles C4'-P-C4' energy: -68.839 flat angles P-C4'-P energy: -53.932 tors. eta vs tors. theta energy: -92.973 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -1003.737629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.737629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.018677 (E_RNA) where: Base-Base interactions energy: -690.514 where: short stacking energy: -294.176 Base-Backbone interact. energy: -1.337 local terms energy: -312.167627 where: bonds (distance) C4'-P energy: -53.257 bonds (distance) P-C4' energy: -55.896 flat angles C4'-P-C4' energy: -69.931 flat angles P-C4'-P energy: -42.680 tors. eta vs tors. theta energy: -90.404 Dist. restrs. and SS energy: 0.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -998.285931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.285931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.822142 (E_RNA) where: Base-Base interactions energy: -698.645 where: short stacking energy: -286.864 Base-Backbone interact. energy: 0.094 local terms energy: -300.270661 where: bonds (distance) C4'-P energy: -63.862 bonds (distance) P-C4' energy: -54.584 flat angles C4'-P-C4' energy: -60.846 flat angles P-C4'-P energy: -47.760 tors. eta vs tors. theta energy: -73.218 Dist. restrs. and SS energy: 0.536 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -934.791532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.791532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.028231 (E_RNA) where: Base-Base interactions energy: -649.944 where: short stacking energy: -264.843 Base-Backbone interact. energy: -0.423 local terms energy: -285.661794 where: bonds (distance) C4'-P energy: -49.890 bonds (distance) P-C4' energy: -54.442 flat angles C4'-P-C4' energy: -58.017 flat angles P-C4'-P energy: -43.240 tors. eta vs tors. theta energy: -80.074 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -954.245920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.245920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.889798 (E_RNA) where: Base-Base interactions energy: -648.199 where: short stacking energy: -258.678 Base-Backbone interact. energy: -0.673 local terms energy: -306.017421 where: bonds (distance) C4'-P energy: -52.071 bonds (distance) P-C4' energy: -64.225 flat angles C4'-P-C4' energy: -69.360 flat angles P-C4'-P energy: -40.596 tors. eta vs tors. theta energy: -79.765 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -865.270953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.270953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.152964 (E_RNA) where: Base-Base interactions energy: -592.990 where: short stacking energy: -240.152 Base-Backbone interact. energy: -1.274 local terms energy: -271.889716 where: bonds (distance) C4'-P energy: -61.106 bonds (distance) P-C4' energy: -54.380 flat angles C4'-P-C4' energy: -57.541 flat angles P-C4'-P energy: -32.593 tors. eta vs tors. theta energy: -66.270 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -850.343350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.343350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -852.007124 (E_RNA) where: Base-Base interactions energy: -592.110 where: short stacking energy: -232.821 Base-Backbone interact. energy: -2.710 local terms energy: -257.187276 where: bonds (distance) C4'-P energy: -55.099 bonds (distance) P-C4' energy: -40.320 flat angles C4'-P-C4' energy: -70.953 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -67.025 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -738.481337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.481337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.840467 (E_RNA) where: Base-Base interactions energy: -504.491 where: short stacking energy: -208.804 Base-Backbone interact. energy: -0.779 local terms energy: -233.570222 where: bonds (distance) C4'-P energy: -51.044 bonds (distance) P-C4' energy: -46.385 flat angles C4'-P-C4' energy: -49.956 flat angles P-C4'-P energy: -36.967 tors. eta vs tors. theta energy: -49.218 Dist. restrs. and SS energy: 0.359 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -748.942536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.942536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.653426 (E_RNA) where: Base-Base interactions energy: -514.413 where: short stacking energy: -206.186 Base-Backbone interact. energy: -0.790 local terms energy: -234.450774 where: bonds (distance) C4'-P energy: -46.363 bonds (distance) P-C4' energy: -52.786 flat angles C4'-P-C4' energy: -57.562 flat angles P-C4'-P energy: -27.668 tors. eta vs tors. theta energy: -50.071 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -1109.778922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.778922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.086234 (E_RNA) where: Base-Base interactions energy: -757.741 where: short stacking energy: -328.007 Base-Backbone interact. energy: -1.075 local terms energy: -351.269404 where: bonds (distance) C4'-P energy: -53.699 bonds (distance) P-C4' energy: -68.072 flat angles C4'-P-C4' energy: -76.417 flat angles P-C4'-P energy: -52.470 tors. eta vs tors. theta energy: -100.612 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -1086.954359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.954359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.818558 (E_RNA) where: Base-Base interactions energy: -740.230 where: short stacking energy: -303.252 Base-Backbone interact. energy: -1.341 local terms energy: -346.247998 where: bonds (distance) C4'-P energy: -69.268 bonds (distance) P-C4' energy: -56.016 flat angles C4'-P-C4' energy: -77.960 flat angles P-C4'-P energy: -45.474 tors. eta vs tors. theta energy: -97.531 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -1014.485072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.485072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.367353 (E_RNA) where: Base-Base interactions energy: -710.888 where: short stacking energy: -297.300 Base-Backbone interact. energy: -0.927 local terms energy: -303.552418 where: bonds (distance) C4'-P energy: -57.934 bonds (distance) P-C4' energy: -49.236 flat angles C4'-P-C4' energy: -60.497 flat angles P-C4'-P energy: -45.494 tors. eta vs tors. theta energy: -90.392 Dist. restrs. and SS energy: 0.882 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -1011.354272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.354272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.247861 (E_RNA) where: Base-Base interactions energy: -698.818 where: short stacking energy: -280.005 Base-Backbone interact. energy: -0.707 local terms energy: -312.722717 where: bonds (distance) C4'-P energy: -57.986 bonds (distance) P-C4' energy: -52.157 flat angles C4'-P-C4' energy: -67.937 flat angles P-C4'-P energy: -41.972 tors. eta vs tors. theta energy: -92.670 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -941.850874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.850874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.228904 (E_RNA) where: Base-Base interactions energy: -636.996 where: short stacking energy: -265.793 Base-Backbone interact. energy: -0.898 local terms energy: -305.334677 where: bonds (distance) C4'-P energy: -42.047 bonds (distance) P-C4' energy: -55.489 flat angles C4'-P-C4' energy: -73.891 flat angles P-C4'-P energy: -52.827 tors. eta vs tors. theta energy: -81.080 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -948.973677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.973677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -949.694689 (E_RNA) where: Base-Base interactions energy: -639.576 where: short stacking energy: -268.547 Base-Backbone interact. energy: -1.171 local terms energy: -308.947974 where: bonds (distance) C4'-P energy: -57.422 bonds (distance) P-C4' energy: -54.229 flat angles C4'-P-C4' energy: -71.897 flat angles P-C4'-P energy: -47.337 tors. eta vs tors. theta energy: -78.063 Dist. restrs. and SS energy: 0.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -860.571918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.571918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.221414 (E_RNA) where: Base-Base interactions energy: -583.093 where: short stacking energy: -235.417 Base-Backbone interact. energy: 1.159 local terms energy: -280.288109 where: bonds (distance) C4'-P energy: -51.356 bonds (distance) P-C4' energy: -60.202 flat angles C4'-P-C4' energy: -51.921 flat angles P-C4'-P energy: -45.856 tors. eta vs tors. theta energy: -70.953 Dist. restrs. and SS energy: 1.649 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -845.176125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.176125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.682383 (E_RNA) where: Base-Base interactions energy: -562.055 where: short stacking energy: -230.328 Base-Backbone interact. energy: -1.101 local terms energy: -283.526279 where: bonds (distance) C4'-P energy: -54.733 bonds (distance) P-C4' energy: -55.136 flat angles C4'-P-C4' energy: -62.081 flat angles P-C4'-P energy: -43.298 tors. eta vs tors. theta energy: -68.278 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -759.443972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.443972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.741872 (E_RNA) where: Base-Base interactions energy: -515.139 where: short stacking energy: -198.081 Base-Backbone interact. energy: -1.194 local terms energy: -244.408763 where: bonds (distance) C4'-P energy: -49.788 bonds (distance) P-C4' energy: -52.167 flat angles C4'-P-C4' energy: -54.356 flat angles P-C4'-P energy: -38.937 tors. eta vs tors. theta energy: -49.160 Dist. restrs. and SS energy: 1.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -715.117981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.117981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.751430 (E_RNA) where: Base-Base interactions energy: -481.045 where: short stacking energy: -186.200 Base-Backbone interact. energy: 1.833 local terms energy: -236.539476 where: bonds (distance) C4'-P energy: -60.565 bonds (distance) P-C4' energy: -58.983 flat angles C4'-P-C4' energy: -37.018 flat angles P-C4'-P energy: -42.040 tors. eta vs tors. theta energy: -37.935 Dist. restrs. and SS energy: 0.633 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -1103.096262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.096262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.069888 (E_RNA) where: Base-Base interactions energy: -747.061 where: short stacking energy: -336.553 Base-Backbone interact. energy: -3.640 local terms energy: -353.368824 where: bonds (distance) C4'-P energy: -55.228 bonds (distance) P-C4' energy: -69.585 flat angles C4'-P-C4' energy: -76.667 flat angles P-C4'-P energy: -48.881 tors. eta vs tors. theta energy: -103.007 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -1099.093176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.093176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1100.915168 (E_RNA) where: Base-Base interactions energy: -753.793 where: short stacking energy: -311.275 Base-Backbone interact. energy: -1.684 local terms energy: -345.438032 where: bonds (distance) C4'-P energy: -63.411 bonds (distance) P-C4' energy: -60.469 flat angles C4'-P-C4' energy: -69.876 flat angles P-C4'-P energy: -52.212 tors. eta vs tors. theta energy: -99.470 Dist. restrs. and SS energy: 1.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -1017.416390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.416390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.589948 (E_RNA) where: Base-Base interactions energy: -702.009 where: short stacking energy: -277.719 Base-Backbone interact. energy: -0.824 local terms energy: -315.757398 where: bonds (distance) C4'-P energy: -54.734 bonds (distance) P-C4' energy: -69.900 flat angles C4'-P-C4' energy: -66.273 flat angles P-C4'-P energy: -41.953 tors. eta vs tors. theta energy: -82.896 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -999.100072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.100072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.907454 (E_RNA) where: Base-Base interactions energy: -689.456 where: short stacking energy: -295.329 Base-Backbone interact. energy: -0.555 local terms energy: -309.896368 where: bonds (distance) C4'-P energy: -60.742 bonds (distance) P-C4' energy: -59.320 flat angles C4'-P-C4' energy: -67.031 flat angles P-C4'-P energy: -37.197 tors. eta vs tors. theta energy: -85.607 Dist. restrs. and SS energy: 0.807 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -968.540457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.540457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.698284 (E_RNA) where: Base-Base interactions energy: -653.767 where: short stacking energy: -263.984 Base-Backbone interact. energy: 0.580 local terms energy: -316.511216 where: bonds (distance) C4'-P energy: -62.405 bonds (distance) P-C4' energy: -56.551 flat angles C4'-P-C4' energy: -65.811 flat angles P-C4'-P energy: -44.069 tors. eta vs tors. theta energy: -87.676 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -914.593764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.593764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.774630 (E_RNA) where: Base-Base interactions energy: -622.791 where: short stacking energy: -248.143 Base-Backbone interact. energy: -2.152 local terms energy: -290.831881 where: bonds (distance) C4'-P energy: -59.451 bonds (distance) P-C4' energy: -62.686 flat angles C4'-P-C4' energy: -63.104 flat angles P-C4'-P energy: -38.598 tors. eta vs tors. theta energy: -66.993 Dist. restrs. and SS energy: 1.181 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -823.565676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.565676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.952703 (E_RNA) where: Base-Base interactions energy: -569.689 where: short stacking energy: -199.555 Base-Backbone interact. energy: 0.090 local terms energy: -254.353762 where: bonds (distance) C4'-P energy: -50.771 bonds (distance) P-C4' energy: -51.183 flat angles C4'-P-C4' energy: -60.932 flat angles P-C4'-P energy: -36.516 tors. eta vs tors. theta energy: -54.951 Dist. restrs. and SS energy: 0.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -823.000064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.000064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.098315 (E_RNA) where: Base-Base interactions energy: -551.127 where: short stacking energy: -233.752 Base-Backbone interact. energy: 0.208 local terms energy: -273.180049 where: bonds (distance) C4'-P energy: -49.628 bonds (distance) P-C4' energy: -55.768 flat angles C4'-P-C4' energy: -59.690 flat angles P-C4'-P energy: -36.297 tors. eta vs tors. theta energy: -71.797 Dist. restrs. and SS energy: 1.098 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -777.308256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.308256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.827582 (E_RNA) where: Base-Base interactions energy: -513.429 where: short stacking energy: -220.889 Base-Backbone interact. energy: -0.410 local terms energy: -265.989123 where: bonds (distance) C4'-P energy: -58.073 bonds (distance) P-C4' energy: -49.576 flat angles C4'-P-C4' energy: -46.223 flat angles P-C4'-P energy: -54.871 tors. eta vs tors. theta energy: -57.246 Dist. restrs. and SS energy: 2.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -720.660536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.660536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.634802 (E_RNA) where: Base-Base interactions energy: -470.838 where: short stacking energy: -198.765 Base-Backbone interact. energy: -1.332 local terms energy: -249.464288 where: bonds (distance) C4'-P energy: -46.267 bonds (distance) P-C4' energy: -56.198 flat angles C4'-P-C4' energy: -57.450 flat angles P-C4'-P energy: -32.965 tors. eta vs tors. theta energy: -56.584 Dist. restrs. and SS energy: 0.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -1092.675232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.675232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.624851 (E_RNA) where: Base-Base interactions energy: -747.020 where: short stacking energy: -320.413 Base-Backbone interact. energy: -0.795 local terms energy: -345.809616 where: bonds (distance) C4'-P energy: -59.413 bonds (distance) P-C4' energy: -65.117 flat angles C4'-P-C4' energy: -68.949 flat angles P-C4'-P energy: -53.241 tors. eta vs tors. theta energy: -99.089 Dist. restrs. and SS energy: 0.950 (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: 3 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -1088.365062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.365062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.301096 (E_RNA) where: Base-Base interactions energy: -734.433 where: short stacking energy: -321.841 Base-Backbone interact. energy: -1.805 local terms energy: -353.063597 where: bonds (distance) C4'-P energy: -68.322 bonds (distance) P-C4' energy: -70.688 flat angles C4'-P-C4' energy: -67.652 flat angles P-C4'-P energy: -50.197 tors. eta vs tors. theta energy: -96.204 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -1019.595952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.595952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.222212 (E_RNA) where: Base-Base interactions energy: -696.220 where: short stacking energy: -275.441 Base-Backbone interact. energy: -2.656 local terms energy: -321.346277 where: bonds (distance) C4'-P energy: -60.636 bonds (distance) P-C4' energy: -57.361 flat angles C4'-P-C4' energy: -71.989 flat angles P-C4'-P energy: -48.004 tors. eta vs tors. theta energy: -83.355 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -1022.896359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.896359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.414595 (E_RNA) where: Base-Base interactions energy: -704.444 where: short stacking energy: -285.930 Base-Backbone interact. energy: -0.841 local terms energy: -318.129712 where: bonds (distance) C4'-P energy: -58.161 bonds (distance) P-C4' energy: -53.722 flat angles C4'-P-C4' energy: -67.566 flat angles P-C4'-P energy: -47.606 tors. eta vs tors. theta energy: -91.075 Dist. restrs. and SS energy: 0.518 (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: 4 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -962.863802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.863802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.876967 (E_RNA) where: Base-Base interactions energy: -665.636 where: short stacking energy: -257.396 Base-Backbone interact. energy: -0.687 local terms energy: -297.554519 where: bonds (distance) C4'-P energy: -56.078 bonds (distance) P-C4' energy: -57.792 flat angles C4'-P-C4' energy: -64.613 flat angles P-C4'-P energy: -35.572 tors. eta vs tors. theta energy: -83.500 Dist. restrs. and SS energy: 1.013 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -897.394948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.394948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.923386 (E_RNA) where: Base-Base interactions energy: -615.617 where: short stacking energy: -257.031 Base-Backbone interact. energy: -1.139 local terms energy: -281.167278 where: bonds (distance) C4'-P energy: -40.304 bonds (distance) P-C4' energy: -62.870 flat angles C4'-P-C4' energy: -63.321 flat angles P-C4'-P energy: -43.541 tors. eta vs tors. theta energy: -71.131 Dist. restrs. and SS energy: 0.528 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -845.423523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.423523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.406897 (E_RNA) where: Base-Base interactions energy: -577.789 where: short stacking energy: -233.778 Base-Backbone interact. energy: 5.239 local terms energy: -273.856481 where: bonds (distance) C4'-P energy: -46.581 bonds (distance) P-C4' energy: -60.325 flat angles C4'-P-C4' energy: -65.376 flat angles P-C4'-P energy: -36.382 tors. eta vs tors. theta energy: -65.193 Dist. restrs. and SS energy: 0.983 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -810.735515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.735515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.258421 (E_RNA) where: Base-Base interactions energy: -535.550 where: short stacking energy: -211.974 Base-Backbone interact. energy: 1.118 local terms energy: -276.825536 where: bonds (distance) C4'-P energy: -55.759 bonds (distance) P-C4' energy: -59.247 flat angles C4'-P-C4' energy: -61.982 flat angles P-C4'-P energy: -36.267 tors. eta vs tors. theta energy: -63.570 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -789.318431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.318431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.193102 (E_RNA) where: Base-Base interactions energy: -537.475 where: short stacking energy: -211.467 Base-Backbone interact. energy: 1.434 local terms energy: -255.152373 where: bonds (distance) C4'-P energy: -43.850 bonds (distance) P-C4' energy: -57.510 flat angles C4'-P-C4' energy: -60.638 flat angles P-C4'-P energy: -37.371 tors. eta vs tors. theta energy: -55.783 Dist. restrs. and SS energy: 1.875 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -678.234487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.234487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.136077 (E_RNA) where: Base-Base interactions energy: -465.480 where: short stacking energy: -180.648 Base-Backbone interact. energy: -1.830 local terms energy: -214.826375 where: bonds (distance) C4'-P energy: -41.895 bonds (distance) P-C4' energy: -47.614 flat angles C4'-P-C4' energy: -49.733 flat angles P-C4'-P energy: -35.901 tors. eta vs tors. theta energy: -39.684 Dist. restrs. and SS energy: 3.902 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -1093.027438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.027438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1093.689525 (E_RNA) where: Base-Base interactions energy: -752.262 where: short stacking energy: -315.832 Base-Backbone interact. energy: -1.103 local terms energy: -340.325229 where: bonds (distance) C4'-P energy: -65.785 bonds (distance) P-C4' energy: -61.324 flat angles C4'-P-C4' energy: -69.175 flat angles P-C4'-P energy: -43.311 tors. eta vs tors. theta energy: -100.730 Dist. restrs. and SS energy: 0.662 (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: 3 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -1057.260079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.260079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.366936 (E_RNA) where: Base-Base interactions energy: -712.474 where: short stacking energy: -297.498 Base-Backbone interact. energy: 0.089 local terms energy: -345.981773 where: bonds (distance) C4'-P energy: -70.498 bonds (distance) P-C4' energy: -65.301 flat angles C4'-P-C4' energy: -71.253 flat angles P-C4'-P energy: -45.048 tors. eta vs tors. theta energy: -93.880 Dist. restrs. and SS energy: 1.107 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -1040.977163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.977163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.497447 (E_RNA) where: Base-Base interactions energy: -719.129 where: short stacking energy: -297.498 Base-Backbone interact. energy: -1.161 local terms energy: -322.207384 where: bonds (distance) C4'-P energy: -58.451 bonds (distance) P-C4' energy: -61.457 flat angles C4'-P-C4' energy: -67.419 flat angles P-C4'-P energy: -42.833 tors. eta vs tors. theta energy: -92.048 Dist. restrs. and SS energy: 1.520 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -1003.948810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.948810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.005466 (E_RNA) where: Base-Base interactions energy: -688.442 where: short stacking energy: -295.449 Base-Backbone interact. energy: 0.280 local terms energy: -317.843197 where: bonds (distance) C4'-P energy: -54.507 bonds (distance) P-C4' energy: -55.907 flat angles C4'-P-C4' energy: -74.461 flat angles P-C4'-P energy: -42.640 tors. eta vs tors. theta energy: -90.329 Dist. restrs. and SS energy: 2.057 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -961.614560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.614560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.457594 (E_RNA) where: Base-Base interactions energy: -655.609 where: short stacking energy: -278.279 Base-Backbone interact. energy: -1.324 local terms energy: -306.524846 where: bonds (distance) C4'-P energy: -57.990 bonds (distance) P-C4' energy: -60.473 flat angles C4'-P-C4' energy: -55.720 flat angles P-C4'-P energy: -45.218 tors. eta vs tors. theta energy: -87.125 Dist. restrs. and SS energy: 1.843 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -897.686458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.686458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.711534 (E_RNA) where: Base-Base interactions energy: -635.198 where: short stacking energy: -254.685 Base-Backbone interact. energy: -0.730 local terms energy: -263.784054 where: bonds (distance) C4'-P energy: -39.579 bonds (distance) P-C4' energy: -58.265 flat angles C4'-P-C4' energy: -44.998 flat angles P-C4'-P energy: -39.574 tors. eta vs tors. theta energy: -81.368 Dist. restrs. and SS energy: 2.025 (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: 10 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -829.546837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.546837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.736092 (E_RNA) where: Base-Base interactions energy: -564.619 where: short stacking energy: -215.885 Base-Backbone interact. energy: -1.753 local terms energy: -264.364445 where: bonds (distance) C4'-P energy: -52.305 bonds (distance) P-C4' energy: -51.044 flat angles C4'-P-C4' energy: -63.768 flat angles P-C4'-P energy: -33.591 tors. eta vs tors. theta energy: -63.656 Dist. restrs. and SS energy: 1.189 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -823.514512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.514512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.792004 (E_RNA) where: Base-Base interactions energy: -547.966 where: short stacking energy: -230.252 Base-Backbone interact. energy: 2.178 local terms energy: -281.004604 where: bonds (distance) C4'-P energy: -67.549 bonds (distance) P-C4' energy: -47.624 flat angles C4'-P-C4' energy: -61.586 flat angles P-C4'-P energy: -36.336 tors. eta vs tors. theta energy: -67.909 Dist. restrs. and SS energy: 3.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -791.419735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.419735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.482431 (E_RNA) where: Base-Base interactions energy: -535.680 where: short stacking energy: -214.523 Base-Backbone interact. energy: -0.761 local terms energy: -256.041075 where: bonds (distance) C4'-P energy: -52.807 bonds (distance) P-C4' energy: -53.807 flat angles C4'-P-C4' energy: -64.097 flat angles P-C4'-P energy: -25.020 tors. eta vs tors. theta energy: -60.309 Dist. restrs. and SS energy: 1.063 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -735.798357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.798357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.757019 (E_RNA) where: Base-Base interactions energy: -490.615 where: short stacking energy: -192.278 Base-Backbone interact. energy: -0.688 local terms energy: -246.454107 where: bonds (distance) C4'-P energy: -57.403 bonds (distance) P-C4' energy: -46.956 flat angles C4'-P-C4' energy: -58.037 flat angles P-C4'-P energy: -35.604 tors. eta vs tors. theta energy: -48.453 Dist. restrs. and SS energy: 1.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -1079.481598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.481598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.438562 (E_RNA) where: Base-Base interactions energy: -731.544 where: short stacking energy: -301.926 Base-Backbone interact. energy: -3.719 local terms energy: -346.175274 where: bonds (distance) C4'-P energy: -70.871 bonds (distance) P-C4' energy: -69.469 flat angles C4'-P-C4' energy: -67.093 flat angles P-C4'-P energy: -46.215 tors. eta vs tors. theta energy: -92.528 Dist. restrs. and SS energy: 1.957 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -1089.750898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.750898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.735834 (E_RNA) where: Base-Base interactions energy: -762.405 where: short stacking energy: -317.000 Base-Backbone interact. energy: 2.392 local terms energy: -330.722293 where: bonds (distance) C4'-P energy: -63.600 bonds (distance) P-C4' energy: -60.813 flat angles C4'-P-C4' energy: -66.378 flat angles P-C4'-P energy: -50.226 tors. eta vs tors. theta energy: -89.705 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -1055.465366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.465366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.850933 (E_RNA) where: Base-Base interactions energy: -706.444 where: short stacking energy: -314.165 Base-Backbone interact. energy: -0.663 local terms energy: -348.744229 where: bonds (distance) C4'-P energy: -65.511 bonds (distance) P-C4' energy: -55.811 flat angles C4'-P-C4' energy: -69.533 flat angles P-C4'-P energy: -58.491 tors. eta vs tors. theta energy: -99.400 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -993.523414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.523414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.481200 (E_RNA) where: Base-Base interactions energy: -679.709 where: short stacking energy: -277.784 Base-Backbone interact. energy: -0.451 local terms energy: -314.321631 where: bonds (distance) C4'-P energy: -55.593 bonds (distance) P-C4' energy: -66.554 flat angles C4'-P-C4' energy: -67.014 flat angles P-C4'-P energy: -45.062 tors. eta vs tors. theta energy: -80.098 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -954.951174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.951174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.320675 (E_RNA) where: Base-Base interactions energy: -662.580 where: short stacking energy: -266.528 Base-Backbone interact. energy: -1.352 local terms energy: -292.388988 where: bonds (distance) C4'-P energy: -56.895 bonds (distance) P-C4' energy: -59.842 flat angles C4'-P-C4' energy: -62.136 flat angles P-C4'-P energy: -40.891 tors. eta vs tors. theta energy: -72.625 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -938.091802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.091802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.089652 (E_RNA) where: Base-Base interactions energy: -650.856 where: short stacking energy: -259.802 Base-Backbone interact. energy: -0.000 local terms energy: -288.233177 where: bonds (distance) C4'-P energy: -48.857 bonds (distance) P-C4' energy: -50.136 flat angles C4'-P-C4' energy: -63.213 flat angles P-C4'-P energy: -48.025 tors. eta vs tors. theta energy: -78.002 Dist. restrs. and SS energy: 0.998 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -840.815520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.815520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.999892 (E_RNA) where: Base-Base interactions energy: -612.014 where: short stacking energy: -243.044 Base-Backbone interact. energy: -0.697 local terms energy: -229.288967 where: bonds (distance) C4'-P energy: -45.556 bonds (distance) P-C4' energy: -34.628 flat angles C4'-P-C4' energy: -54.388 flat angles P-C4'-P energy: -25.877 tors. eta vs tors. theta energy: -68.840 Dist. restrs. and SS energy: 1.184 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -819.898016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.898016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.589496 (E_RNA) where: Base-Base interactions energy: -574.582 where: short stacking energy: -220.195 Base-Backbone interact. energy: -0.384 local terms energy: -245.624098 where: bonds (distance) C4'-P energy: -51.999 bonds (distance) P-C4' energy: -54.990 flat angles C4'-P-C4' energy: -58.622 flat angles P-C4'-P energy: -29.472 tors. eta vs tors. theta energy: -50.541 Dist. restrs. and SS energy: 0.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -850.153086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.153086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.774010 (E_RNA) where: Base-Base interactions energy: -573.378 where: short stacking energy: -235.357 Base-Backbone interact. energy: 0.646 local terms energy: -279.041391 where: bonds (distance) C4'-P energy: -44.227 bonds (distance) P-C4' energy: -61.163 flat angles C4'-P-C4' energy: -66.270 flat angles P-C4'-P energy: -37.514 tors. eta vs tors. theta energy: -69.867 Dist. restrs. and SS energy: 1.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -720.224914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.224914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.294765 (E_RNA) where: Base-Base interactions energy: -500.210 where: short stacking energy: -201.785 Base-Backbone interact. energy: -2.122 local terms energy: -218.962720 where: bonds (distance) C4'-P energy: -53.267 bonds (distance) P-C4' energy: -60.424 flat angles C4'-P-C4' energy: -45.438 flat angles P-C4'-P energy: -19.843 tors. eta vs tors. theta energy: -39.990 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -1129.129060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.129060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.397585 (E_RNA) where: Base-Base interactions energy: -780.312 where: short stacking energy: -334.164 Base-Backbone interact. energy: -0.193 local terms energy: -348.892053 where: bonds (distance) C4'-P energy: -63.849 bonds (distance) P-C4' energy: -66.642 flat angles C4'-P-C4' energy: -71.508 flat angles P-C4'-P energy: -43.269 tors. eta vs tors. theta energy: -103.624 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -1066.568260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.568260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.499446 (E_RNA) where: Base-Base interactions energy: -728.760 where: short stacking energy: -310.249 Base-Backbone interact. energy: -0.758 local terms energy: -338.981552 where: bonds (distance) C4'-P energy: -64.649 bonds (distance) P-C4' energy: -63.440 flat angles C4'-P-C4' energy: -69.269 flat angles P-C4'-P energy: -39.696 tors. eta vs tors. theta energy: -101.928 Dist. restrs. and SS energy: 1.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -1022.622679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.622679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.469825 (E_RNA) where: Base-Base interactions energy: -684.500 where: short stacking energy: -319.990 Base-Backbone interact. energy: 0.701 local terms energy: -340.670851 where: bonds (distance) C4'-P energy: -57.278 bonds (distance) P-C4' energy: -64.033 flat angles C4'-P-C4' energy: -76.013 flat angles P-C4'-P energy: -45.880 tors. eta vs tors. theta energy: -97.466 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -1004.451177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.451177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.975711 (E_RNA) where: Base-Base interactions energy: -677.792 where: short stacking energy: -289.945 Base-Backbone interact. energy: -0.603 local terms energy: -326.580536 where: bonds (distance) C4'-P energy: -63.070 bonds (distance) P-C4' energy: -57.344 flat angles C4'-P-C4' energy: -73.722 flat angles P-C4'-P energy: -39.018 tors. eta vs tors. theta energy: -93.427 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -959.690061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.690061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -961.478026 (E_RNA) where: Base-Base interactions energy: -651.420 where: short stacking energy: -270.283 Base-Backbone interact. energy: -0.693 local terms energy: -309.364942 where: bonds (distance) C4'-P energy: -56.603 bonds (distance) P-C4' energy: -59.734 flat angles C4'-P-C4' energy: -66.474 flat angles P-C4'-P energy: -39.517 tors. eta vs tors. theta energy: -87.037 Dist. restrs. and SS energy: 1.788 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -955.710588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.710588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.931078 (E_RNA) where: Base-Base interactions energy: -637.655 where: short stacking energy: -249.031 Base-Backbone interact. energy: -1.015 local terms energy: -319.261510 where: bonds (distance) C4'-P energy: -56.430 bonds (distance) P-C4' energy: -55.519 flat angles C4'-P-C4' energy: -69.176 flat angles P-C4'-P energy: -55.607 tors. eta vs tors. theta energy: -82.530 Dist. restrs. and SS energy: 2.220 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -843.707739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.707739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.306449 (E_RNA) where: Base-Base interactions energy: -581.281 where: short stacking energy: -245.403 Base-Backbone interact. energy: -1.799 local terms energy: -261.226322 where: bonds (distance) C4'-P energy: -41.656 bonds (distance) P-C4' energy: -55.881 flat angles C4'-P-C4' energy: -63.875 flat angles P-C4'-P energy: -33.539 tors. eta vs tors. theta energy: -66.276 Dist. restrs. and SS energy: 0.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -815.587422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.587422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.899827 (E_RNA) where: Base-Base interactions energy: -552.253 where: short stacking energy: -235.455 Base-Backbone interact. energy: -1.912 local terms energy: -262.734739 where: bonds (distance) C4'-P energy: -48.139 bonds (distance) P-C4' energy: -57.206 flat angles C4'-P-C4' energy: -56.536 flat angles P-C4'-P energy: -44.272 tors. eta vs tors. theta energy: -56.582 Dist. restrs. and SS energy: 1.312 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -811.238500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.238500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.032937 (E_RNA) where: Base-Base interactions energy: -543.677 where: short stacking energy: -220.336 Base-Backbone interact. energy: 0.404 local terms energy: -269.759876 where: bonds (distance) C4'-P energy: -45.637 bonds (distance) P-C4' energy: -67.515 flat angles C4'-P-C4' energy: -53.761 flat angles P-C4'-P energy: -40.636 tors. eta vs tors. theta energy: -62.210 Dist. restrs. and SS energy: 1.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -729.915234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.915234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.840899 (E_RNA) where: Base-Base interactions energy: -502.640 where: short stacking energy: -194.904 Base-Backbone interact. energy: -1.105 local terms energy: -227.095863 where: bonds (distance) C4'-P energy: -40.158 bonds (distance) P-C4' energy: -50.859 flat angles C4'-P-C4' energy: -60.101 flat angles P-C4'-P energy: -22.497 tors. eta vs tors. theta energy: -53.481 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -1137.914140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.914140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.013299 (E_RNA) where: Base-Base interactions energy: -777.905 where: short stacking energy: -318.365 Base-Backbone interact. energy: -0.891 local terms energy: -359.217069 where: bonds (distance) C4'-P energy: -67.525 bonds (distance) P-C4' energy: -60.755 flat angles C4'-P-C4' energy: -76.630 flat angles P-C4'-P energy: -54.762 tors. eta vs tors. theta energy: -99.545 Dist. restrs. and SS energy: 0.099 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -1065.498226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.498226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.121508 (E_RNA) where: Base-Base interactions energy: -729.853 where: short stacking energy: -319.880 Base-Backbone interact. energy: -0.892 local terms energy: -335.376660 where: bonds (distance) C4'-P energy: -58.970 bonds (distance) P-C4' energy: -59.954 flat angles C4'-P-C4' energy: -69.805 flat angles P-C4'-P energy: -50.762 tors. eta vs tors. theta energy: -95.886 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -1044.675625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.675625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.665044 (E_RNA) where: Base-Base interactions energy: -706.289 where: short stacking energy: -299.627 Base-Backbone interact. energy: -0.393 local terms energy: -338.983500 where: bonds (distance) C4'-P energy: -65.041 bonds (distance) P-C4' energy: -65.245 flat angles C4'-P-C4' energy: -71.682 flat angles P-C4'-P energy: -43.689 tors. eta vs tors. theta energy: -93.326 Dist. restrs. and SS energy: 0.989 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -989.288779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.288779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.893187 (E_RNA) where: Base-Base interactions energy: -660.084 where: short stacking energy: -277.890 Base-Backbone interact. energy: 0.747 local terms energy: -332.556506 where: bonds (distance) C4'-P energy: -67.441 bonds (distance) P-C4' energy: -59.761 flat angles C4'-P-C4' energy: -64.421 flat angles P-C4'-P energy: -50.696 tors. eta vs tors. theta energy: -90.236 Dist. restrs. and SS energy: 2.604 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -977.622330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.622330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.257958 (E_RNA) where: Base-Base interactions energy: -669.216 where: short stacking energy: -280.297 Base-Backbone interact. energy: -1.675 local terms energy: -307.366103 where: bonds (distance) C4'-P energy: -58.514 bonds (distance) P-C4' energy: -53.417 flat angles C4'-P-C4' energy: -65.519 flat angles P-C4'-P energy: -32.835 tors. eta vs tors. theta energy: -97.080 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -954.312673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -954.312673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.732783 (E_RNA) where: Base-Base interactions energy: -669.838 where: short stacking energy: -283.184 Base-Backbone interact. energy: -0.834 local terms energy: -285.061056 where: bonds (distance) C4'-P energy: -60.473 bonds (distance) P-C4' energy: -49.003 flat angles C4'-P-C4' energy: -55.542 flat angles P-C4'-P energy: -37.462 tors. eta vs tors. theta energy: -82.581 Dist. restrs. and SS energy: 1.420 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -882.681282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.681282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.044423 (E_RNA) where: Base-Base interactions energy: -591.061 where: short stacking energy: -262.907 Base-Backbone interact. energy: -1.254 local terms energy: -291.729106 where: bonds (distance) C4'-P energy: -63.253 bonds (distance) P-C4' energy: -50.119 flat angles C4'-P-C4' energy: -66.004 flat angles P-C4'-P energy: -38.865 tors. eta vs tors. theta energy: -73.488 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -797.799211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.799211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.063074 (E_RNA) where: Base-Base interactions energy: -560.151 where: short stacking energy: -222.643 Base-Backbone interact. energy: -1.539 local terms energy: -237.373568 where: bonds (distance) C4'-P energy: -54.509 bonds (distance) P-C4' energy: -51.173 flat angles C4'-P-C4' energy: -48.944 flat angles P-C4'-P energy: -28.554 tors. eta vs tors. theta energy: -54.193 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -830.642531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.642531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.963227 (E_RNA) where: Base-Base interactions energy: -570.049 where: short stacking energy: -213.400 Base-Backbone interact. energy: -0.321 local terms energy: -260.593036 where: bonds (distance) C4'-P energy: -55.813 bonds (distance) P-C4' energy: -57.391 flat angles C4'-P-C4' energy: -56.963 flat angles P-C4'-P energy: -33.683 tors. eta vs tors. theta energy: -56.743 Dist. restrs. and SS energy: 0.321 (S_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: 385 Temperature: 1.350000 Total energy: -720.150040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.150040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.244405 (E_RNA) where: Base-Base interactions energy: -493.093 where: short stacking energy: -190.674 Base-Backbone interact. energy: 2.921 local terms energy: -231.073261 where: bonds (distance) C4'-P energy: -46.012 bonds (distance) P-C4' energy: -56.424 flat angles C4'-P-C4' energy: -54.350 flat angles P-C4'-P energy: -26.028 tors. eta vs tors. theta energy: -48.259 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -1140.613988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.613988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1141.251374 (E_RNA) where: Base-Base interactions energy: -781.851 where: short stacking energy: -319.342 Base-Backbone interact. energy: -0.200 local terms energy: -359.200217 where: bonds (distance) C4'-P energy: -69.514 bonds (distance) P-C4' energy: -61.457 flat angles C4'-P-C4' energy: -73.143 flat angles P-C4'-P energy: -53.247 tors. eta vs tors. theta energy: -101.839 Dist. restrs. and SS energy: 0.637 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -1055.534744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.534744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.412207 (E_RNA) where: Base-Base interactions energy: -722.718 where: short stacking energy: -291.787 Base-Backbone interact. energy: -3.819 local terms energy: -329.875983 where: bonds (distance) C4'-P energy: -62.227 bonds (distance) P-C4' energy: -60.176 flat angles C4'-P-C4' energy: -68.762 flat angles P-C4'-P energy: -48.673 tors. eta vs tors. theta energy: -90.038 Dist. restrs. and SS energy: 0.877 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -1019.759723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.759723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.605404 (E_RNA) where: Base-Base interactions energy: -705.979 where: short stacking energy: -277.019 Base-Backbone interact. energy: 0.496 local terms energy: -315.122186 where: bonds (distance) C4'-P energy: -67.830 bonds (distance) P-C4' energy: -61.715 flat angles C4'-P-C4' energy: -62.027 flat angles P-C4'-P energy: -43.793 tors. eta vs tors. theta energy: -79.757 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -1006.899924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.899924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.652067 (E_RNA) where: Base-Base interactions energy: -680.236 where: short stacking energy: -280.857 Base-Backbone interact. energy: -1.125 local terms energy: -327.290321 where: bonds (distance) C4'-P energy: -56.184 bonds (distance) P-C4' energy: -64.158 flat angles C4'-P-C4' energy: -70.118 flat angles P-C4'-P energy: -52.405 tors. eta vs tors. theta energy: -84.425 Dist. restrs. and SS energy: 1.752 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -1003.172792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.172792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.601291 (E_RNA) where: Base-Base interactions energy: -685.121 where: short stacking energy: -271.861 Base-Backbone interact. energy: 1.698 local terms energy: -321.177976 where: bonds (distance) C4'-P energy: -61.091 bonds (distance) P-C4' energy: -55.367 flat angles C4'-P-C4' energy: -70.364 flat angles P-C4'-P energy: -46.752 tors. eta vs tors. theta energy: -87.604 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -900.803655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.803655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.668301 (E_RNA) where: Base-Base interactions energy: -614.626 where: short stacking energy: -259.563 Base-Backbone interact. energy: -1.345 local terms energy: -285.697482 where: bonds (distance) C4'-P energy: -59.781 bonds (distance) P-C4' energy: -52.516 flat angles C4'-P-C4' energy: -59.639 flat angles P-C4'-P energy: -32.608 tors. eta vs tors. theta energy: -81.154 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -865.269471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.269471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.069499 (E_RNA) where: Base-Base interactions energy: -606.752 where: short stacking energy: -232.582 Base-Backbone interact. energy: 1.801 local terms energy: -261.118027 where: bonds (distance) C4'-P energy: -57.033 bonds (distance) P-C4' energy: -47.834 flat angles C4'-P-C4' energy: -52.675 flat angles P-C4'-P energy: -40.736 tors. eta vs tors. theta energy: -62.840 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -764.710337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.710337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.694359 (E_RNA) where: Base-Base interactions energy: -539.111 where: short stacking energy: -210.642 Base-Backbone interact. energy: 0.314 local terms energy: -226.896929 where: bonds (distance) C4'-P energy: -41.132 bonds (distance) P-C4' energy: -42.315 flat angles C4'-P-C4' energy: -51.414 flat angles P-C4'-P energy: -42.628 tors. eta vs tors. theta energy: -49.408 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -762.763594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.763594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.920830 (E_RNA) where: Base-Base interactions energy: -504.331 where: short stacking energy: -210.395 Base-Backbone interact. energy: -0.134 local terms energy: -261.456402 where: bonds (distance) C4'-P energy: -57.766 bonds (distance) P-C4' energy: -60.088 flat angles C4'-P-C4' energy: -44.881 flat angles P-C4'-P energy: -41.415 tors. eta vs tors. theta energy: -57.306 Dist. restrs. and SS energy: 3.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -768.107280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.107280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.111010 (E_RNA) where: Base-Base interactions energy: -524.238 where: short stacking energy: -203.139 Base-Backbone interact. energy: -0.393 local terms energy: -244.479342 where: bonds (distance) C4'-P energy: -47.764 bonds (distance) P-C4' energy: -46.654 flat angles C4'-P-C4' energy: -54.989 flat angles P-C4'-P energy: -36.590 tors. eta vs tors. theta energy: -58.484 Dist. restrs. and SS energy: 1.004 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -1143.400391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.400391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.128240 (E_RNA) where: Base-Base interactions energy: -793.968 where: short stacking energy: -329.530 Base-Backbone interact. energy: 1.430 local terms energy: -351.590688 where: bonds (distance) C4'-P energy: -58.686 bonds (distance) P-C4' energy: -59.054 flat angles C4'-P-C4' energy: -76.741 flat angles P-C4'-P energy: -52.075 tors. eta vs tors. theta energy: -105.035 Dist. restrs. and SS energy: 0.728 (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: 387 Temperature: 0.950000 Total energy: -1063.452496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.452496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.752711 (E_RNA) where: Base-Base interactions energy: -740.372 where: short stacking energy: -324.051 Base-Backbone interact. energy: -0.721 local terms energy: -322.659453 where: bonds (distance) C4'-P energy: -60.068 bonds (distance) P-C4' energy: -59.577 flat angles C4'-P-C4' energy: -66.049 flat angles P-C4'-P energy: -41.576 tors. eta vs tors. theta energy: -95.389 Dist. restrs. and SS energy: 0.300 (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: 9 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -1026.110692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.110692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.618946 (E_RNA) where: Base-Base interactions energy: -712.076 where: short stacking energy: -298.492 Base-Backbone interact. energy: 0.038 local terms energy: -314.580696 where: bonds (distance) C4'-P energy: -59.713 bonds (distance) P-C4' energy: -53.709 flat angles C4'-P-C4' energy: -65.136 flat angles P-C4'-P energy: -50.805 tors. eta vs tors. theta energy: -85.217 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -1023.587588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1023.587588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.311925 (E_RNA) where: Base-Base interactions energy: -702.051 where: short stacking energy: -276.766 Base-Backbone interact. energy: -1.251 local terms energy: -321.010623 where: bonds (distance) C4'-P energy: -60.871 bonds (distance) P-C4' energy: -56.974 flat angles C4'-P-C4' energy: -66.265 flat angles P-C4'-P energy: -43.420 tors. eta vs tors. theta energy: -93.481 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -987.717656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.717656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -989.668043 (E_RNA) where: Base-Base interactions energy: -676.039 where: short stacking energy: -287.509 Base-Backbone interact. energy: 0.319 local terms energy: -313.948590 where: bonds (distance) C4'-P energy: -52.361 bonds (distance) P-C4' energy: -64.443 flat angles C4'-P-C4' energy: -65.106 flat angles P-C4'-P energy: -44.066 tors. eta vs tors. theta energy: -87.972 Dist. restrs. and SS energy: 1.950 (S_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: 387 Temperature: 1.150000 Total energy: -894.328782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.328782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -896.086156 (E_RNA) where: Base-Base interactions energy: -621.155 where: short stacking energy: -258.712 Base-Backbone interact. energy: -0.894 local terms energy: -274.036512 where: bonds (distance) C4'-P energy: -48.431 bonds (distance) P-C4' energy: -61.297 flat angles C4'-P-C4' energy: -66.129 flat angles P-C4'-P energy: -28.001 tors. eta vs tors. theta energy: -70.178 Dist. restrs. and SS energy: 1.757 (S_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: 387 Temperature: 1.200000 Total energy: -886.463779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.463779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.286947 (E_RNA) where: Base-Base interactions energy: -588.180 where: short stacking energy: -252.928 Base-Backbone interact. energy: 0.838 local terms energy: -299.944664 where: bonds (distance) C4'-P energy: -56.371 bonds (distance) P-C4' energy: -57.198 flat angles C4'-P-C4' energy: -60.060 flat angles P-C4'-P energy: -50.905 tors. eta vs tors. theta energy: -75.410 Dist. restrs. and SS energy: 0.823 (S_DIST_RNA) chem. 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: -800.565144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.565144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.073604 (E_RNA) where: Base-Base interactions energy: -546.920 where: short stacking energy: -192.322 Base-Backbone interact. energy: 0.217 local terms energy: -254.370551 where: bonds (distance) C4'-P energy: -50.720 bonds (distance) P-C4' energy: -58.560 flat angles C4'-P-C4' energy: -53.778 flat angles P-C4'-P energy: -35.367 tors. eta vs tors. theta energy: -55.946 Dist. restrs. and SS energy: 0.508 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -807.943092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.943092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.797796 (E_RNA) where: Base-Base interactions energy: -529.587 where: short stacking energy: -222.344 Base-Backbone interact. energy: 0.458 local terms energy: -280.669183 where: bonds (distance) C4'-P energy: -59.503 bonds (distance) P-C4' energy: -58.198 flat angles C4'-P-C4' energy: -62.188 flat angles P-C4'-P energy: -38.404 tors. eta vs tors. theta energy: -62.376 Dist. restrs. and SS energy: 1.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -711.493149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.493149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.338813 (E_RNA) where: Base-Base interactions energy: -486.387 where: short stacking energy: -197.192 Base-Backbone interact. energy: -1.802 local terms energy: -225.149292 where: bonds (distance) C4'-P energy: -42.857 bonds (distance) P-C4' energy: -51.568 flat angles C4'-P-C4' energy: -57.520 flat angles P-C4'-P energy: -23.806 tors. eta vs tors. theta energy: -49.399 Dist. restrs. and SS energy: 1.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -1129.826549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.826549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.197166 (E_RNA) where: Base-Base interactions energy: -780.799 where: short stacking energy: -310.855 Base-Backbone interact. energy: -0.335 local terms energy: -349.063629 where: bonds (distance) C4'-P energy: -66.064 bonds (distance) P-C4' energy: -59.208 flat angles C4'-P-C4' energy: -74.966 flat angles P-C4'-P energy: -46.371 tors. eta vs tors. theta energy: -102.454 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -1077.472306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.472306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.056986 (E_RNA) where: Base-Base interactions energy: -741.254 where: short stacking energy: -308.259 Base-Backbone interact. energy: -1.405 local terms energy: -335.397213 where: bonds (distance) C4'-P energy: -60.895 bonds (distance) P-C4' energy: -67.183 flat angles C4'-P-C4' energy: -67.308 flat angles P-C4'-P energy: -44.468 tors. eta vs tors. theta energy: -95.544 Dist. restrs. and SS energy: 0.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -1047.843568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.843568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.058098 (E_RNA) where: Base-Base interactions energy: -732.981 where: short stacking energy: -297.934 Base-Backbone interact. energy: -0.551 local terms energy: -315.526327 where: bonds (distance) C4'-P energy: -57.385 bonds (distance) P-C4' energy: -62.832 flat angles C4'-P-C4' energy: -70.267 flat angles P-C4'-P energy: -39.513 tors. eta vs tors. theta energy: -85.528 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -1015.712409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.712409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.214748 (E_RNA) where: Base-Base interactions energy: -702.488 where: short stacking energy: -282.026 Base-Backbone interact. energy: 0.927 local terms energy: -315.654067 where: bonds (distance) C4'-P energy: -49.869 bonds (distance) P-C4' energy: -61.028 flat angles C4'-P-C4' energy: -65.954 flat angles P-C4'-P energy: -49.865 tors. eta vs tors. theta energy: -88.938 Dist. restrs. and SS energy: 1.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -995.048796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.048796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.349041 (E_RNA) where: Base-Base interactions energy: -666.442 where: short stacking energy: -269.961 Base-Backbone interact. energy: -0.571 local terms energy: -329.335356 where: bonds (distance) C4'-P energy: -63.343 bonds (distance) P-C4' energy: -62.302 flat angles C4'-P-C4' energy: -66.870 flat angles P-C4'-P energy: -47.808 tors. eta vs tors. theta energy: -89.012 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -869.225769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.225769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.792761 (E_RNA) where: Base-Base interactions energy: -587.007 where: short stacking energy: -240.747 Base-Backbone interact. energy: -1.360 local terms energy: -281.426052 where: bonds (distance) C4'-P energy: -57.599 bonds (distance) P-C4' energy: -62.017 flat angles C4'-P-C4' energy: -65.741 flat angles P-C4'-P energy: -31.262 tors. eta vs tors. theta energy: -64.807 Dist. restrs. and SS energy: 0.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -828.488115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.488115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.587877 (E_RNA) where: Base-Base interactions energy: -545.850 where: short stacking energy: -234.423 Base-Backbone interact. energy: -0.527 local terms energy: -283.210734 where: bonds (distance) C4'-P energy: -52.502 bonds (distance) P-C4' energy: -57.625 flat angles C4'-P-C4' energy: -60.025 flat angles P-C4'-P energy: -46.286 tors. eta vs tors. theta energy: -66.773 Dist. restrs. and SS energy: 1.100 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -823.612103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.612103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.354172 (E_RNA) where: Base-Base interactions energy: -559.022 where: short stacking energy: -237.627 Base-Backbone interact. energy: -0.892 local terms energy: -264.440422 where: bonds (distance) C4'-P energy: -40.108 bonds (distance) P-C4' energy: -66.576 flat angles C4'-P-C4' energy: -53.088 flat angles P-C4'-P energy: -36.705 tors. eta vs tors. theta energy: -67.963 Dist. restrs. and SS energy: 0.742 (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: 10 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -794.321664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.321664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.288378 (E_RNA) where: Base-Base interactions energy: -537.857 where: short stacking energy: -202.723 Base-Backbone interact. energy: -0.257 local terms energy: -257.173890 where: bonds (distance) C4'-P energy: -50.404 bonds (distance) P-C4' energy: -56.731 flat angles C4'-P-C4' energy: -52.497 flat angles P-C4'-P energy: -37.506 tors. eta vs tors. theta energy: -60.036 Dist. restrs. and SS energy: 0.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -737.526384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.526384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.327935 (E_RNA) where: Base-Base interactions energy: -528.570 where: short stacking energy: -214.176 Base-Backbone interact. energy: -0.531 local terms energy: -211.227221 where: bonds (distance) C4'-P energy: -39.831 bonds (distance) P-C4' energy: -43.705 flat angles C4'-P-C4' energy: -51.624 flat angles P-C4'-P energy: -24.530 tors. eta vs tors. theta energy: -51.538 Dist. restrs. and SS energy: 2.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -1142.557911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.557911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.180472 (E_RNA) where: Base-Base interactions energy: -793.939 where: short stacking energy: -335.478 Base-Backbone interact. energy: -0.473 local terms energy: -348.768573 where: bonds (distance) C4'-P energy: -64.248 bonds (distance) P-C4' energy: -66.565 flat angles C4'-P-C4' energy: -75.336 flat angles P-C4'-P energy: -40.905 tors. eta vs tors. theta energy: -101.715 Dist. restrs. and SS energy: 0.623 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -1088.967454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.967454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1090.145429 (E_RNA) where: Base-Base interactions energy: -751.446 where: short stacking energy: -305.982 Base-Backbone interact. energy: -2.821 local terms energy: -335.878563 where: bonds (distance) C4'-P energy: -58.697 bonds (distance) P-C4' energy: -69.111 flat angles C4'-P-C4' energy: -70.429 flat angles P-C4'-P energy: -41.286 tors. eta vs tors. theta energy: -96.355 Dist. restrs. and SS energy: 1.178 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -1013.503609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.503609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.097376 (E_RNA) where: Base-Base interactions energy: -699.932 where: short stacking energy: -291.370 Base-Backbone interact. energy: -0.357 local terms energy: -314.808717 where: bonds (distance) C4'-P energy: -52.781 bonds (distance) P-C4' energy: -63.015 flat angles C4'-P-C4' energy: -63.823 flat angles P-C4'-P energy: -45.971 tors. eta vs tors. theta energy: -89.218 Dist. restrs. and SS energy: 1.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -1020.536393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.536393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.195813 (E_RNA) where: Base-Base interactions energy: -711.354 where: short stacking energy: -299.571 Base-Backbone interact. energy: -1.003 local terms energy: -308.839467 where: bonds (distance) C4'-P energy: -57.648 bonds (distance) P-C4' energy: -58.438 flat angles C4'-P-C4' energy: -65.860 flat angles P-C4'-P energy: -35.651 tors. eta vs tors. theta energy: -91.243 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -980.635733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.635733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.117053 (E_RNA) where: Base-Base interactions energy: -661.696 where: short stacking energy: -259.136 Base-Backbone interact. energy: -0.657 local terms energy: -318.763395 where: bonds (distance) C4'-P energy: -63.707 bonds (distance) P-C4' energy: -60.637 flat angles C4'-P-C4' energy: -71.653 flat angles P-C4'-P energy: -38.540 tors. eta vs tors. theta energy: -84.227 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -916.108584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.108584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.767404 (E_RNA) where: Base-Base interactions energy: -637.883 where: short stacking energy: -274.603 Base-Backbone interact. energy: -0.362 local terms energy: -278.522379 where: bonds (distance) C4'-P energy: -52.059 bonds (distance) P-C4' energy: -55.997 flat angles C4'-P-C4' energy: -70.029 flat angles P-C4'-P energy: -21.984 tors. eta vs tors. theta energy: -78.453 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -860.881907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.881907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.155968 (E_RNA) where: Base-Base interactions energy: -584.813 where: short stacking energy: -249.945 Base-Backbone interact. energy: 3.676 local terms energy: -281.019384 where: bonds (distance) C4'-P energy: -49.730 bonds (distance) P-C4' energy: -64.807 flat angles C4'-P-C4' energy: -48.838 flat angles P-C4'-P energy: -44.981 tors. eta vs tors. theta energy: -72.662 Dist. restrs. and SS energy: 1.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -855.150554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.150554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.839588 (E_RNA) where: Base-Base interactions energy: -577.608 where: short stacking energy: -241.173 Base-Backbone interact. energy: -2.656 local terms energy: -276.575971 where: bonds (distance) C4'-P energy: -50.471 bonds (distance) P-C4' energy: -47.865 flat angles C4'-P-C4' energy: -53.132 flat angles P-C4'-P energy: -48.468 tors. eta vs tors. theta energy: -76.641 Dist. restrs. and SS energy: 1.689 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -812.458720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.458720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.276741 (E_RNA) where: Base-Base interactions energy: -562.155 where: short stacking energy: -225.139 Base-Backbone interact. energy: -1.059 local terms energy: -250.062836 where: bonds (distance) C4'-P energy: -57.393 bonds (distance) P-C4' energy: -51.983 flat angles C4'-P-C4' energy: -40.443 flat angles P-C4'-P energy: -35.647 tors. eta vs tors. theta energy: -64.597 Dist. restrs. and SS energy: 0.818 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -762.781843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.781843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.591498 (E_RNA) where: Base-Base interactions energy: -536.010 where: short stacking energy: -216.410 Base-Backbone interact. energy: -0.060 local terms energy: -228.520879 where: bonds (distance) C4'-P energy: -33.996 bonds (distance) P-C4' energy: -60.215 flat angles C4'-P-C4' energy: -43.699 flat angles P-C4'-P energy: -41.222 tors. eta vs tors. theta energy: -49.389 Dist. restrs. and SS energy: 1.810 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -1134.992352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.992352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.217731 (E_RNA) where: Base-Base interactions energy: -783.349 where: short stacking energy: -335.994 Base-Backbone interact. energy: -0.256 local terms energy: -352.612438 where: bonds (distance) C4'-P energy: -54.456 bonds (distance) P-C4' energy: -64.720 flat angles C4'-P-C4' energy: -74.612 flat angles P-C4'-P energy: -55.218 tors. eta vs tors. theta energy: -103.607 Dist. restrs. and SS energy: 1.225 (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: 6 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -1087.930623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.930623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.416492 (E_RNA) where: Base-Base interactions energy: -744.267 where: short stacking energy: -297.590 Base-Backbone interact. energy: 1.737 local terms energy: -345.886399 where: bonds (distance) C4'-P energy: -64.797 bonds (distance) P-C4' energy: -63.127 flat angles C4'-P-C4' energy: -73.578 flat angles P-C4'-P energy: -52.176 tors. eta vs tors. theta energy: -92.208 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -1028.802955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.802955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.674200 (E_RNA) where: Base-Base interactions energy: -691.522 where: short stacking energy: -299.997 Base-Backbone interact. energy: -0.759 local terms energy: -338.392963 where: bonds (distance) C4'-P energy: -65.037 bonds (distance) P-C4' energy: -67.080 flat angles C4'-P-C4' energy: -74.005 flat angles P-C4'-P energy: -41.188 tors. eta vs tors. theta energy: -91.084 Dist. restrs. and SS energy: 1.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -995.229279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.229279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.421781 (E_RNA) where: Base-Base interactions energy: -663.828 where: short stacking energy: -277.448 Base-Backbone interact. energy: -0.340 local terms energy: -332.253434 where: bonds (distance) C4'-P energy: -58.506 bonds (distance) P-C4' energy: -58.087 flat angles C4'-P-C4' energy: -73.292 flat angles P-C4'-P energy: -55.266 tors. eta vs tors. theta energy: -87.102 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -975.748827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.748827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.890623 (E_RNA) where: Base-Base interactions energy: -682.599 where: short stacking energy: -278.209 Base-Backbone interact. energy: -1.517 local terms energy: -292.774519 where: bonds (distance) C4'-P energy: -53.349 bonds (distance) P-C4' energy: -56.375 flat angles C4'-P-C4' energy: -62.306 flat angles P-C4'-P energy: -35.447 tors. eta vs tors. theta energy: -85.297 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -911.526954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.526954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.471513 (E_RNA) where: Base-Base interactions energy: -613.784 where: short stacking energy: -248.817 Base-Backbone interact. energy: 1.199 local terms energy: -299.886717 where: bonds (distance) C4'-P energy: -58.772 bonds (distance) P-C4' energy: -60.659 flat angles C4'-P-C4' energy: -60.797 flat angles P-C4'-P energy: -50.124 tors. eta vs tors. theta energy: -69.535 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -838.009385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.009385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.372052 (E_RNA) where: Base-Base interactions energy: -554.938 where: short stacking energy: -218.638 Base-Backbone interact. energy: -1.200 local terms energy: -282.234058 where: bonds (distance) C4'-P energy: -50.746 bonds (distance) P-C4' energy: -62.953 flat angles C4'-P-C4' energy: -73.150 flat angles P-C4'-P energy: -36.135 tors. eta vs tors. theta energy: -59.250 Dist. restrs. and SS energy: 0.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -850.276144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.276144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.814955 (E_RNA) where: Base-Base interactions energy: -579.027 where: short stacking energy: -238.121 Base-Backbone interact. energy: 1.612 local terms energy: -273.400145 where: bonds (distance) C4'-P energy: -49.475 bonds (distance) P-C4' energy: -51.580 flat angles C4'-P-C4' energy: -57.000 flat angles P-C4'-P energy: -41.759 tors. eta vs tors. theta energy: -73.585 Dist. restrs. and SS energy: 0.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -771.612030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.612030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.056104 (E_RNA) where: Base-Base interactions energy: -531.066 where: short stacking energy: -214.572 Base-Backbone interact. energy: 0.938 local terms energy: -242.928060 where: bonds (distance) C4'-P energy: -51.397 bonds (distance) P-C4' energy: -44.528 flat angles C4'-P-C4' energy: -52.909 flat angles P-C4'-P energy: -36.136 tors. eta vs tors. theta energy: -57.959 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -788.462217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.462217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.537644 (E_RNA) where: Base-Base interactions energy: -559.752 where: short stacking energy: -229.147 Base-Backbone interact. energy: 1.945 local terms energy: -231.730806 where: bonds (distance) C4'-P energy: -34.319 bonds (distance) P-C4' energy: -38.115 flat angles C4'-P-C4' energy: -53.361 flat angles P-C4'-P energy: -38.269 tors. eta vs tors. theta energy: -67.667 Dist. restrs. and SS energy: 1.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -1136.562010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.562010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.632403 (E_RNA) where: Base-Base interactions energy: -782.155 where: short stacking energy: -321.660 Base-Backbone interact. energy: -0.756 local terms energy: -354.721985 where: bonds (distance) C4'-P energy: -55.567 bonds (distance) P-C4' energy: -59.267 flat angles C4'-P-C4' energy: -79.757 flat angles P-C4'-P energy: -56.099 tors. eta vs tors. theta energy: -104.032 Dist. restrs. and SS energy: 1.070 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -1047.539106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.539106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.096010 (E_RNA) where: Base-Base interactions energy: -713.820 where: short stacking energy: -292.327 Base-Backbone interact. energy: -1.383 local terms energy: -333.893451 where: bonds (distance) C4'-P energy: -59.773 bonds (distance) P-C4' energy: -56.581 flat angles C4'-P-C4' energy: -77.723 flat angles P-C4'-P energy: -48.865 tors. eta vs tors. theta energy: -90.951 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -1052.273254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.273254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.250446 (E_RNA) where: Base-Base interactions energy: -719.391 where: short stacking energy: -309.847 Base-Backbone interact. energy: -0.269 local terms energy: -333.590509 where: bonds (distance) C4'-P energy: -58.179 bonds (distance) P-C4' energy: -62.329 flat angles C4'-P-C4' energy: -68.951 flat angles P-C4'-P energy: -49.238 tors. eta vs tors. theta energy: -94.893 Dist. restrs. and SS energy: 0.977 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -974.636418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.636418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.181571 (E_RNA) where: Base-Base interactions energy: -654.881 where: short stacking energy: -262.448 Base-Backbone interact. energy: -0.520 local terms energy: -320.780247 where: bonds (distance) C4'-P energy: -57.795 bonds (distance) P-C4' energy: -61.274 flat angles C4'-P-C4' energy: -67.297 flat angles P-C4'-P energy: -49.582 tors. eta vs tors. theta energy: -84.833 Dist. restrs. and SS energy: 1.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -985.346982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.346982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.324484 (E_RNA) where: Base-Base interactions energy: -673.091 where: short stacking energy: -277.051 Base-Backbone interact. energy: -0.869 local terms energy: -312.364924 where: bonds (distance) C4'-P energy: -55.863 bonds (distance) P-C4' energy: -62.340 flat angles C4'-P-C4' energy: -65.333 flat angles P-C4'-P energy: -39.959 tors. eta vs tors. theta energy: -88.871 Dist. restrs. and SS energy: 0.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -921.760661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.760661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.728412 (E_RNA) where: Base-Base interactions energy: -626.603 where: short stacking energy: -243.969 Base-Backbone interact. energy: 0.938 local terms energy: -298.062694 where: bonds (distance) C4'-P energy: -65.210 bonds (distance) P-C4' energy: -43.189 flat angles C4'-P-C4' energy: -61.565 flat angles P-C4'-P energy: -45.813 tors. eta vs tors. theta energy: -82.285 Dist. restrs. and SS energy: 1.968 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -872.741729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -872.741729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -873.422946 (E_RNA) where: Base-Base interactions energy: -609.806 where: short stacking energy: -245.566 Base-Backbone interact. energy: -0.751 local terms energy: -262.865898 where: bonds (distance) C4'-P energy: -54.698 bonds (distance) P-C4' energy: -54.702 flat angles C4'-P-C4' energy: -59.832 flat angles P-C4'-P energy: -34.693 tors. eta vs tors. theta energy: -58.941 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -846.001402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.001402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.847856 (E_RNA) where: Base-Base interactions energy: -574.023 where: short stacking energy: -225.462 Base-Backbone interact. energy: 0.549 local terms energy: -274.373617 where: bonds (distance) C4'-P energy: -60.773 bonds (distance) P-C4' energy: -58.603 flat angles C4'-P-C4' energy: -66.242 flat angles P-C4'-P energy: -26.517 tors. eta vs tors. theta energy: -62.240 Dist. restrs. and SS energy: 1.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -744.369794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.369794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.553135 (E_RNA) where: Base-Base interactions energy: -492.029 where: short stacking energy: -198.124 Base-Backbone interact. energy: 0.538 local terms energy: -254.061460 where: bonds (distance) C4'-P energy: -55.474 bonds (distance) P-C4' energy: -61.825 flat angles C4'-P-C4' energy: -56.777 flat angles P-C4'-P energy: -36.771 tors. eta vs tors. theta energy: -43.214 Dist. restrs. and SS energy: 1.183 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -718.506695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.506695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.988191 (E_RNA) where: Base-Base interactions energy: -475.247 where: short stacking energy: -186.837 Base-Backbone interact. energy: -1.092 local terms energy: -243.649142 where: bonds (distance) C4'-P energy: -49.630 bonds (distance) P-C4' energy: -47.136 flat angles C4'-P-C4' energy: -54.056 flat angles P-C4'-P energy: -41.895 tors. eta vs tors. theta energy: -50.933 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -1118.992940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1118.992940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.552212 (E_RNA) where: Base-Base interactions energy: -776.794 where: short stacking energy: -329.321 Base-Backbone interact. energy: -0.865 local terms energy: -341.893305 where: bonds (distance) C4'-P energy: -53.368 bonds (distance) P-C4' energy: -63.843 flat angles C4'-P-C4' energy: -73.470 flat angles P-C4'-P energy: -54.522 tors. eta vs tors. theta energy: -96.689 Dist. restrs. and SS energy: 0.559 (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: 9 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -1055.804313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.804313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.330630 (E_RNA) where: Base-Base interactions energy: -733.567 where: short stacking energy: -320.283 Base-Backbone interact. energy: -1.401 local terms energy: -321.362589 where: bonds (distance) C4'-P energy: -56.194 bonds (distance) P-C4' energy: -56.466 flat angles C4'-P-C4' energy: -68.110 flat angles P-C4'-P energy: -41.310 tors. eta vs tors. theta energy: -99.283 Dist. restrs. and SS energy: 0.526 (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: 4 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -1033.511731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.511731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.841814 (E_RNA) where: Base-Base interactions energy: -705.631 where: short stacking energy: -290.919 Base-Backbone interact. energy: -1.361 local terms energy: -326.850059 where: bonds (distance) C4'-P energy: -64.419 bonds (distance) P-C4' energy: -62.374 flat angles C4'-P-C4' energy: -69.700 flat angles P-C4'-P energy: -42.786 tors. eta vs tors. theta energy: -87.571 Dist. restrs. and SS energy: 0.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -1021.275358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.275358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.283763 (E_RNA) where: Base-Base interactions energy: -701.109 where: short stacking energy: -278.015 Base-Backbone interact. energy: -0.462 local terms energy: -320.712801 where: bonds (distance) C4'-P energy: -62.217 bonds (distance) P-C4' energy: -55.376 flat angles C4'-P-C4' energy: -66.892 flat angles P-C4'-P energy: -45.044 tors. eta vs tors. theta energy: -91.184 Dist. restrs. and SS energy: 1.008 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -974.623729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -974.623729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -975.284968 (E_RNA) where: Base-Base interactions energy: -672.960 where: short stacking energy: -274.180 Base-Backbone interact. energy: -0.626 local terms energy: -301.699319 where: bonds (distance) C4'-P energy: -52.301 bonds (distance) P-C4' energy: -53.011 flat angles C4'-P-C4' energy: -72.035 flat angles P-C4'-P energy: -42.453 tors. eta vs tors. theta energy: -81.900 Dist. restrs. and SS energy: 0.661 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -928.074610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.074610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.082685 (E_RNA) where: Base-Base interactions energy: -647.438 where: short stacking energy: -268.158 Base-Backbone interact. energy: -0.859 local terms energy: -280.785214 where: bonds (distance) C4'-P energy: -47.072 bonds (distance) P-C4' energy: -50.070 flat angles C4'-P-C4' energy: -60.390 flat angles P-C4'-P energy: -43.474 tors. eta vs tors. theta energy: -79.780 Dist. restrs. and SS energy: 1.008 (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: 10 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -889.048852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.048852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.601580 (E_RNA) where: Base-Base interactions energy: -596.636 where: short stacking energy: -267.104 Base-Backbone interact. energy: 0.101 local terms energy: -293.066902 where: bonds (distance) C4'-P energy: -39.168 bonds (distance) P-C4' energy: -64.174 flat angles C4'-P-C4' energy: -68.829 flat angles P-C4'-P energy: -42.400 tors. eta vs tors. theta energy: -78.497 Dist. restrs. and SS energy: 0.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -874.977500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.977500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.754916 (E_RNA) where: Base-Base interactions energy: -586.181 where: short stacking energy: -240.411 Base-Backbone interact. energy: -1.150 local terms energy: -288.424300 where: bonds (distance) C4'-P energy: -57.778 bonds (distance) P-C4' energy: -52.285 flat angles C4'-P-C4' energy: -68.205 flat angles P-C4'-P energy: -42.772 tors. eta vs tors. theta energy: -67.384 Dist. restrs. and SS energy: 0.777 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -772.500197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.500197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.821235 (E_RNA) where: Base-Base interactions energy: -518.801 where: short stacking energy: -210.808 Base-Backbone interact. energy: -1.289 local terms energy: -254.731151 where: bonds (distance) C4'-P energy: -50.172 bonds (distance) P-C4' energy: -51.109 flat angles C4'-P-C4' energy: -51.316 flat angles P-C4'-P energy: -40.759 tors. eta vs tors. theta energy: -61.375 Dist. restrs. and SS energy: 2.321 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -776.793842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.793842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.454333 (E_RNA) where: Base-Base interactions energy: -535.710 where: short stacking energy: -224.522 Base-Backbone interact. energy: -1.770 local terms energy: -240.974389 where: bonds (distance) C4'-P energy: -55.447 bonds (distance) P-C4' energy: -45.952 flat angles C4'-P-C4' energy: -52.501 flat angles P-C4'-P energy: -30.331 tors. eta vs tors. theta energy: -56.744 Dist. restrs. and SS energy: 1.660 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -1136.031738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.031738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.581341 (E_RNA) where: Base-Base interactions energy: -781.586 where: short stacking energy: -337.640 Base-Backbone interact. energy: -1.336 local terms energy: -353.659754 where: bonds (distance) C4'-P energy: -61.588 bonds (distance) P-C4' energy: -65.642 flat angles C4'-P-C4' energy: -76.955 flat angles P-C4'-P energy: -46.137 tors. eta vs tors. theta energy: -103.338 Dist. restrs. and SS energy: 0.550 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -1043.572514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.572514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1045.329407 (E_RNA) where: Base-Base interactions energy: -709.724 where: short stacking energy: -295.397 Base-Backbone interact. energy: -2.862 local terms energy: -332.743811 where: bonds (distance) C4'-P energy: -60.847 bonds (distance) P-C4' energy: -61.552 flat angles C4'-P-C4' energy: -70.882 flat angles P-C4'-P energy: -49.910 tors. eta vs tors. theta energy: -89.552 Dist. restrs. and SS energy: 1.757 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -1053.899873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.899873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.114963 (E_RNA) where: Base-Base interactions energy: -716.072 where: short stacking energy: -294.727 Base-Backbone interact. energy: -0.678 local terms energy: -338.364193 where: bonds (distance) C4'-P energy: -58.480 bonds (distance) P-C4' energy: -68.358 flat angles C4'-P-C4' energy: -62.985 flat angles P-C4'-P energy: -50.618 tors. eta vs tors. theta energy: -97.924 Dist. restrs. and SS energy: 1.215 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -1027.304819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.304819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.618139 (E_RNA) where: Base-Base interactions energy: -694.122 where: short stacking energy: -294.756 Base-Backbone interact. energy: -2.339 local terms energy: -332.157285 where: bonds (distance) C4'-P energy: -60.770 bonds (distance) P-C4' energy: -61.438 flat angles C4'-P-C4' energy: -70.105 flat angles P-C4'-P energy: -44.335 tors. eta vs tors. theta energy: -95.509 Dist. restrs. and SS energy: 1.313 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -961.127268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.127268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.048355 (E_RNA) where: Base-Base interactions energy: -652.130 where: short stacking energy: -261.014 Base-Backbone interact. energy: -0.603 local terms energy: -309.315475 where: bonds (distance) C4'-P energy: -47.308 bonds (distance) P-C4' energy: -65.337 flat angles C4'-P-C4' energy: -66.676 flat angles P-C4'-P energy: -47.673 tors. eta vs tors. theta energy: -82.322 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -919.406321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.406321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.228283 (E_RNA) where: Base-Base interactions energy: -633.886 where: short stacking energy: -262.000 Base-Backbone interact. energy: 0.001 local terms energy: -286.342943 where: bonds (distance) C4'-P energy: -53.988 bonds (distance) P-C4' energy: -49.648 flat angles C4'-P-C4' energy: -62.338 flat angles P-C4'-P energy: -43.051 tors. eta vs tors. theta energy: -77.318 Dist. restrs. and SS energy: 0.822 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -856.261756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.261756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.097479 (E_RNA) where: Base-Base interactions energy: -585.586 where: short stacking energy: -242.159 Base-Backbone interact. energy: 0.855 local terms energy: -272.365857 where: bonds (distance) C4'-P energy: -57.597 bonds (distance) P-C4' energy: -54.095 flat angles C4'-P-C4' energy: -56.897 flat angles P-C4'-P energy: -35.466 tors. eta vs tors. theta energy: -68.311 Dist. restrs. and SS energy: 0.836 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -847.513976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.513976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.098576 (E_RNA) where: Base-Base interactions energy: -574.110 where: short stacking energy: -243.604 Base-Backbone interact. energy: -0.895 local terms energy: -276.093503 where: bonds (distance) C4'-P energy: -44.453 bonds (distance) P-C4' energy: -51.226 flat angles C4'-P-C4' energy: -63.871 flat angles P-C4'-P energy: -45.261 tors. eta vs tors. theta energy: -71.282 Dist. restrs. and SS energy: 3.585 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -804.619694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.619694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.877578 (E_RNA) where: Base-Base interactions energy: -536.564 where: short stacking energy: -192.778 Base-Backbone interact. energy: -2.196 local terms energy: -267.117041 where: bonds (distance) C4'-P energy: -54.654 bonds (distance) P-C4' energy: -55.104 flat angles C4'-P-C4' energy: -56.566 flat angles P-C4'-P energy: -39.899 tors. eta vs tors. theta energy: -60.894 Dist. restrs. and SS energy: 1.258 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -782.883368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.883368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.445114 (E_RNA) where: Base-Base interactions energy: -515.142 where: short stacking energy: -203.063 Base-Backbone interact. energy: -0.942 local terms energy: -268.361087 where: bonds (distance) C4'-P energy: -57.202 bonds (distance) P-C4' energy: -58.602 flat angles C4'-P-C4' energy: -58.151 flat angles P-C4'-P energy: -40.420 tors. eta vs tors. theta energy: -53.987 Dist. restrs. and SS energy: 1.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -1135.548004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.548004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.231559 (E_RNA) where: Base-Base interactions energy: -772.838 where: short stacking energy: -319.598 Base-Backbone interact. energy: -0.373 local terms energy: -363.021042 where: bonds (distance) C4'-P energy: -69.340 bonds (distance) P-C4' energy: -70.828 flat angles C4'-P-C4' energy: -71.575 flat angles P-C4'-P energy: -50.981 tors. eta vs tors. theta energy: -100.297 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -1072.801851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.801851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.542477 (E_RNA) where: Base-Base interactions energy: -720.887 where: short stacking energy: -316.031 Base-Backbone interact. energy: 0.680 local terms energy: -353.334957 where: bonds (distance) C4'-P energy: -64.906 bonds (distance) P-C4' energy: -64.712 flat angles C4'-P-C4' energy: -68.713 flat angles P-C4'-P energy: -49.669 tors. eta vs tors. theta energy: -105.335 Dist. restrs. and SS energy: 0.741 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -1057.902579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.902579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.728592 (E_RNA) where: Base-Base interactions energy: -738.328 where: short stacking energy: -309.918 Base-Backbone interact. energy: -0.676 local terms energy: -319.724661 where: bonds (distance) C4'-P energy: -47.918 bonds (distance) P-C4' energy: -62.435 flat angles C4'-P-C4' energy: -70.084 flat angles P-C4'-P energy: -45.934 tors. eta vs tors. theta energy: -93.354 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -1011.483847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.483847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.554706 (E_RNA) where: Base-Base interactions energy: -678.319 where: short stacking energy: -287.480 Base-Backbone interact. energy: -0.820 local terms energy: -333.415637 where: bonds (distance) C4'-P energy: -54.068 bonds (distance) P-C4' energy: -63.196 flat angles C4'-P-C4' energy: -74.435 flat angles P-C4'-P energy: -49.955 tors. eta vs tors. theta energy: -91.761 Dist. restrs. and SS energy: 1.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -986.159930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.159930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.544599 (E_RNA) where: Base-Base interactions energy: -681.892 where: short stacking energy: -277.895 Base-Backbone interact. energy: -2.634 local terms energy: -303.018403 where: bonds (distance) C4'-P energy: -57.247 bonds (distance) P-C4' energy: -46.469 flat angles C4'-P-C4' energy: -71.210 flat angles P-C4'-P energy: -37.453 tors. eta vs tors. theta energy: -90.640 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -921.024781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.024781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.353719 (E_RNA) where: Base-Base interactions energy: -630.864 where: short stacking energy: -266.291 Base-Backbone interact. energy: 0.944 local terms energy: -292.433931 where: bonds (distance) C4'-P energy: -53.503 bonds (distance) P-C4' energy: -52.665 flat angles C4'-P-C4' energy: -58.839 flat angles P-C4'-P energy: -51.033 tors. eta vs tors. theta energy: -76.394 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -851.228836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -851.228836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -853.543795 (E_RNA) where: Base-Base interactions energy: -592.462 where: short stacking energy: -247.232 Base-Backbone interact. energy: -0.168 local terms energy: -260.913526 where: bonds (distance) C4'-P energy: -44.135 bonds (distance) P-C4' energy: -58.062 flat angles C4'-P-C4' energy: -50.202 flat angles P-C4'-P energy: -39.438 tors. eta vs tors. theta energy: -69.077 Dist. restrs. and SS energy: 2.315 (S_DIST_RNA) chem. 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: -809.492694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.492694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.023455 (E_RNA) where: Base-Base interactions energy: -552.673 where: short stacking energy: -212.016 Base-Backbone interact. energy: -1.417 local terms energy: -255.933399 where: bonds (distance) C4'-P energy: -54.784 bonds (distance) P-C4' energy: -48.528 flat angles C4'-P-C4' energy: -61.722 flat angles P-C4'-P energy: -32.422 tors. eta vs tors. theta energy: -58.477 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. 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: -740.956075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.956075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.571352 (E_RNA) where: Base-Base interactions energy: -501.975 where: short stacking energy: -207.541 Base-Backbone interact. energy: -0.934 local terms energy: -239.662343 where: bonds (distance) C4'-P energy: -42.940 bonds (distance) P-C4' energy: -49.635 flat angles C4'-P-C4' energy: -60.779 flat angles P-C4'-P energy: -36.874 tors. eta vs tors. theta energy: -49.435 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -783.902412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.902412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.322900 (E_RNA) where: Base-Base interactions energy: -560.340 where: short stacking energy: -212.027 Base-Backbone interact. energy: 1.569 local terms energy: -226.552065 where: bonds (distance) C4'-P energy: -50.703 bonds (distance) P-C4' energy: -45.089 flat angles C4'-P-C4' energy: -49.302 flat angles P-C4'-P energy: -28.579 tors. eta vs tors. theta energy: -52.879 Dist. restrs. and SS energy: 1.420 (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: 395 Temperature: 0.900000 Total energy: -1130.250531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.250531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.718077 (E_RNA) where: Base-Base interactions energy: -762.135 where: short stacking energy: -316.902 Base-Backbone interact. energy: -0.821 local terms energy: -367.762340 where: bonds (distance) C4'-P energy: -70.264 bonds (distance) P-C4' energy: -62.540 flat angles C4'-P-C4' energy: -78.532 flat angles P-C4'-P energy: -51.479 tors. eta vs tors. theta energy: -104.948 Dist. restrs. and SS energy: 0.468 (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: 4 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -1060.822025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.822025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.865723 (E_RNA) where: Base-Base interactions energy: -697.011 where: short stacking energy: -305.268 Base-Backbone interact. energy: -1.936 local terms energy: -362.918662 where: bonds (distance) C4'-P energy: -67.220 bonds (distance) P-C4' energy: -67.977 flat angles C4'-P-C4' energy: -74.539 flat angles P-C4'-P energy: -55.192 tors. eta vs tors. theta energy: -97.991 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -1046.513364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.513364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.925464 (E_RNA) where: Base-Base interactions energy: -715.845 where: short stacking energy: -305.698 Base-Backbone interact. energy: -0.396 local terms energy: -330.684660 where: bonds (distance) C4'-P energy: -56.751 bonds (distance) P-C4' energy: -62.759 flat angles C4'-P-C4' energy: -67.052 flat angles P-C4'-P energy: -47.869 tors. eta vs tors. theta energy: -96.253 Dist. restrs. and SS energy: 0.412 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -993.560089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.560089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.251103 (E_RNA) where: Base-Base interactions energy: -674.815 where: short stacking energy: -291.889 Base-Backbone interact. energy: -2.015 local terms energy: -318.421671 where: bonds (distance) C4'-P energy: -67.867 bonds (distance) P-C4' energy: -46.886 flat angles C4'-P-C4' energy: -70.346 flat angles P-C4'-P energy: -37.066 tors. eta vs tors. theta energy: -96.256 Dist. restrs. and SS energy: 1.691 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -939.831078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.831078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.444660 (E_RNA) where: Base-Base interactions energy: -642.457 where: short stacking energy: -276.040 Base-Backbone interact. energy: -3.013 local terms energy: -294.974742 where: bonds (distance) C4'-P energy: -47.298 bonds (distance) P-C4' energy: -56.115 flat angles C4'-P-C4' energy: -71.523 flat angles P-C4'-P energy: -31.188 tors. eta vs tors. theta energy: -88.852 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -955.587369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.587369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.385231 (E_RNA) where: Base-Base interactions energy: -640.755 where: short stacking energy: -266.038 Base-Backbone interact. energy: -0.737 local terms energy: -315.892583 where: bonds (distance) C4'-P energy: -55.234 bonds (distance) P-C4' energy: -61.146 flat angles C4'-P-C4' energy: -70.215 flat angles P-C4'-P energy: -44.253 tors. eta vs tors. theta energy: -85.044 Dist. restrs. and SS energy: 1.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -822.849612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.849612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.466780 (E_RNA) where: Base-Base interactions energy: -564.906 where: short stacking energy: -229.635 Base-Backbone interact. energy: 0.542 local terms energy: -262.103560 where: bonds (distance) C4'-P energy: -46.544 bonds (distance) P-C4' energy: -50.347 flat angles C4'-P-C4' energy: -60.191 flat angles P-C4'-P energy: -37.588 tors. eta vs tors. theta energy: -67.435 Dist. restrs. and SS energy: 3.617 (S_DIST_RNA) chem. 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: -859.313866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.313866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.373696 (E_RNA) where: Base-Base interactions energy: -571.180 where: short stacking energy: -214.940 Base-Backbone interact. energy: -1.253 local terms energy: -287.940249 where: bonds (distance) C4'-P energy: -55.496 bonds (distance) P-C4' energy: -61.610 flat angles C4'-P-C4' energy: -55.999 flat angles P-C4'-P energy: -43.693 tors. eta vs tors. theta energy: -71.142 Dist. restrs. and SS energy: 1.060 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -774.077079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.077079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.425546 (E_RNA) where: Base-Base interactions energy: -532.246 where: short stacking energy: -221.960 Base-Backbone interact. energy: -0.233 local terms energy: -242.946978 where: bonds (distance) C4'-P energy: -51.365 bonds (distance) P-C4' energy: -35.019 flat angles C4'-P-C4' energy: -59.332 flat angles P-C4'-P energy: -40.655 tors. eta vs tors. theta energy: -56.575 Dist. restrs. and SS energy: 1.348 (S_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: 395 Temperature: 1.350000 Total energy: -756.210757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.210757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.425190 (E_RNA) where: Base-Base interactions energy: -531.816 where: short stacking energy: -209.749 Base-Backbone interact. energy: -1.162 local terms energy: -224.447443 where: bonds (distance) C4'-P energy: -43.450 bonds (distance) P-C4' energy: -33.166 flat angles C4'-P-C4' energy: -54.305 flat angles P-C4'-P energy: -37.661 tors. eta vs tors. theta energy: -55.866 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -1113.247284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.247284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.017695 (E_RNA) where: Base-Base interactions energy: -762.407 where: short stacking energy: -319.820 Base-Backbone interact. energy: 1.494 local terms energy: -353.104787 where: bonds (distance) C4'-P energy: -65.717 bonds (distance) P-C4' energy: -62.028 flat angles C4'-P-C4' energy: -75.848 flat angles P-C4'-P energy: -54.460 tors. eta vs tors. theta energy: -95.052 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -1074.527367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.527367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.991277 (E_RNA) where: Base-Base interactions energy: -720.994 where: short stacking energy: -318.548 Base-Backbone interact. energy: -0.571 local terms energy: -354.426459 where: bonds (distance) C4'-P energy: -62.509 bonds (distance) P-C4' energy: -61.105 flat angles C4'-P-C4' energy: -78.965 flat angles P-C4'-P energy: -48.999 tors. eta vs tors. theta energy: -102.849 Dist. restrs. and SS energy: 1.464 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -1039.516018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.516018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.381648 (E_RNA) where: Base-Base interactions energy: -699.256 where: short stacking energy: -293.142 Base-Backbone interact. energy: -1.025 local terms energy: -340.100053 where: bonds (distance) C4'-P energy: -63.646 bonds (distance) P-C4' energy: -56.115 flat angles C4'-P-C4' energy: -73.854 flat angles P-C4'-P energy: -51.466 tors. eta vs tors. theta energy: -95.018 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -978.206181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.206181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -979.754262 (E_RNA) where: Base-Base interactions energy: -654.278 where: short stacking energy: -278.415 Base-Backbone interact. energy: 3.222 local terms energy: -328.698407 where: bonds (distance) C4'-P energy: -63.978 bonds (distance) P-C4' energy: -68.439 flat angles C4'-P-C4' energy: -65.531 flat angles P-C4'-P energy: -40.614 tors. eta vs tors. theta energy: -90.135 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -897.608450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.608450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.788663 (E_RNA) where: Base-Base interactions energy: -627.727 where: short stacking energy: -252.619 Base-Backbone interact. energy: 6.868 local terms energy: -277.928924 where: bonds (distance) C4'-P energy: -56.403 bonds (distance) P-C4' energy: -45.893 flat angles C4'-P-C4' energy: -63.388 flat angles P-C4'-P energy: -45.516 tors. eta vs tors. theta energy: -66.729 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -922.862477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.862477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.956565 (E_RNA) where: Base-Base interactions energy: -632.564 where: short stacking energy: -251.425 Base-Backbone interact. energy: -0.420 local terms energy: -290.971744 where: bonds (distance) C4'-P energy: -55.209 bonds (distance) P-C4' energy: -64.436 flat angles C4'-P-C4' energy: -60.340 flat angles P-C4'-P energy: -37.304 tors. eta vs tors. theta energy: -73.683 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -848.760365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.760365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.841888 (E_RNA) where: Base-Base interactions energy: -584.445 where: short stacking energy: -230.546 Base-Backbone interact. energy: -0.256 local terms energy: -266.140929 where: bonds (distance) C4'-P energy: -52.917 bonds (distance) P-C4' energy: -52.907 flat angles C4'-P-C4' energy: -51.513 flat angles P-C4'-P energy: -41.885 tors. eta vs tors. theta energy: -66.919 Dist. restrs. and SS energy: 2.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -806.843418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.843418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.710922 (E_RNA) where: Base-Base interactions energy: -544.642 where: short stacking energy: -214.380 Base-Backbone interact. energy: -0.324 local terms energy: -262.744595 where: bonds (distance) C4'-P energy: -47.060 bonds (distance) P-C4' energy: -55.413 flat angles C4'-P-C4' energy: -51.437 flat angles P-C4'-P energy: -39.346 tors. eta vs tors. theta energy: -69.489 Dist. restrs. and SS energy: 0.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -790.715832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.715832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.582295 (E_RNA) where: Base-Base interactions energy: -555.405 where: short stacking energy: -241.234 Base-Backbone interact. energy: 1.053 local terms energy: -237.230349 where: bonds (distance) C4'-P energy: -40.439 bonds (distance) P-C4' energy: -55.394 flat angles C4'-P-C4' energy: -52.526 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -64.737 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -795.078170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.078170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.172461 (E_RNA) where: Base-Base interactions energy: -545.916 where: short stacking energy: -223.680 Base-Backbone interact. energy: -0.892 local terms energy: -249.364078 where: bonds (distance) C4'-P energy: -50.809 bonds (distance) P-C4' energy: -55.277 flat angles C4'-P-C4' energy: -55.020 flat angles P-C4'-P energy: -29.119 tors. eta vs tors. theta energy: -59.139 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -1107.348905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1107.348905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.604215 (E_RNA) where: Base-Base interactions energy: -785.784 where: short stacking energy: -311.021 Base-Backbone interact. energy: -1.343 local terms energy: -320.476701 where: bonds (distance) C4'-P energy: -53.590 bonds (distance) P-C4' energy: -70.211 flat angles C4'-P-C4' energy: -65.668 flat angles P-C4'-P energy: -46.082 tors. eta vs tors. theta energy: -84.926 Dist. restrs. and SS energy: 0.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -1057.067448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.067448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.563821 (E_RNA) where: Base-Base interactions energy: -718.509 where: short stacking energy: -310.151 Base-Backbone interact. energy: -2.385 local terms energy: -336.669397 where: bonds (distance) C4'-P energy: -65.007 bonds (distance) P-C4' energy: -57.169 flat angles C4'-P-C4' energy: -66.549 flat angles P-C4'-P energy: -49.324 tors. eta vs tors. theta energy: -98.621 Dist. restrs. and SS energy: 0.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -1050.844067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.844067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.733360 (E_RNA) where: Base-Base interactions energy: -702.203 where: short stacking energy: -295.632 Base-Backbone interact. energy: -0.143 local terms energy: -350.387247 where: bonds (distance) C4'-P energy: -63.620 bonds (distance) P-C4' energy: -65.525 flat angles C4'-P-C4' energy: -70.128 flat angles P-C4'-P energy: -56.716 tors. eta vs tors. theta energy: -94.398 Dist. restrs. and SS energy: 1.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -1008.426886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.426886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.731612 (E_RNA) where: Base-Base interactions energy: -695.209 where: short stacking energy: -288.102 Base-Backbone interact. energy: -1.099 local terms energy: -313.423533 where: bonds (distance) C4'-P energy: -47.700 bonds (distance) P-C4' energy: -70.137 flat angles C4'-P-C4' energy: -70.632 flat angles P-C4'-P energy: -41.808 tors. eta vs tors. theta energy: -83.147 Dist. restrs. and SS energy: 1.305 (S_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: 397 Temperature: 1.100000 Total energy: -982.899129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.899129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -983.284972 (E_RNA) where: Base-Base interactions energy: -663.643 where: short stacking energy: -286.035 Base-Backbone interact. energy: -2.101 local terms energy: -317.541125 where: bonds (distance) C4'-P energy: -58.782 bonds (distance) P-C4' energy: -61.369 flat angles C4'-P-C4' energy: -68.498 flat angles P-C4'-P energy: -39.221 tors. eta vs tors. theta energy: -89.671 Dist. restrs. and SS energy: 0.386 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -931.066221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.066221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.143599 (E_RNA) where: Base-Base interactions energy: -639.211 where: short stacking energy: -284.773 Base-Backbone interact. energy: -0.023 local terms energy: -292.909158 where: bonds (distance) C4'-P energy: -52.630 bonds (distance) P-C4' energy: -47.391 flat angles C4'-P-C4' energy: -68.195 flat angles P-C4'-P energy: -45.969 tors. eta vs tors. theta energy: -78.724 Dist. restrs. and SS energy: 1.077 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -849.070430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.070430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.174646 (E_RNA) where: Base-Base interactions energy: -576.317 where: short stacking energy: -252.147 Base-Backbone interact. energy: 0.654 local terms energy: -274.512029 where: bonds (distance) C4'-P energy: -48.462 bonds (distance) P-C4' energy: -54.708 flat angles C4'-P-C4' energy: -61.953 flat angles P-C4'-P energy: -38.673 tors. eta vs tors. theta energy: -70.716 Dist. restrs. and SS energy: 1.104 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -819.589807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.589807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.939772 (E_RNA) where: Base-Base interactions energy: -561.214 where: short stacking energy: -225.503 Base-Backbone interact. energy: 1.212 local terms energy: -260.937576 where: bonds (distance) C4'-P energy: -56.943 bonds (distance) P-C4' energy: -53.089 flat angles C4'-P-C4' energy: -52.872 flat angles P-C4'-P energy: -33.758 tors. eta vs tors. theta energy: -64.276 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -761.995479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.995479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.412098 (E_RNA) where: Base-Base interactions energy: -521.250 where: short stacking energy: -214.217 Base-Backbone interact. energy: -0.938 local terms energy: -241.224521 where: bonds (distance) C4'-P energy: -45.199 bonds (distance) P-C4' energy: -47.651 flat angles C4'-P-C4' energy: -49.758 flat angles P-C4'-P energy: -38.780 tors. eta vs tors. theta energy: -59.838 Dist. restrs. and SS energy: 1.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -769.689596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.689596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.007378 (E_RNA) where: Base-Base interactions energy: -533.821 where: short stacking energy: -219.634 Base-Backbone interact. energy: -0.950 local terms energy: -237.236765 where: bonds (distance) C4'-P energy: -52.043 bonds (distance) P-C4' energy: -54.068 flat angles C4'-P-C4' energy: -51.983 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -61.110 Dist. restrs. and SS energy: 2.318 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -1121.357409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.357409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.088587 (E_RNA) where: Base-Base interactions energy: -774.135 where: short stacking energy: -310.123 Base-Backbone interact. energy: -1.004 local terms energy: -346.948928 where: bonds (distance) C4'-P energy: -61.986 bonds (distance) P-C4' energy: -71.086 flat angles C4'-P-C4' energy: -72.560 flat angles P-C4'-P energy: -45.617 tors. eta vs tors. theta energy: -95.699 Dist. restrs. and SS energy: 0.731 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -1069.124644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.124644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.247328 (E_RNA) where: Base-Base interactions energy: -736.333 where: short stacking energy: -307.116 Base-Backbone interact. energy: -1.671 local terms energy: -333.244170 where: bonds (distance) C4'-P energy: -62.353 bonds (distance) P-C4' energy: -63.250 flat angles C4'-P-C4' energy: -64.673 flat angles P-C4'-P energy: -48.645 tors. eta vs tors. theta energy: -94.323 Dist. restrs. and SS energy: 2.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -1053.429527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.429527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.503784 (E_RNA) where: Base-Base interactions energy: -714.087 where: short stacking energy: -287.620 Base-Backbone interact. energy: -2.075 local terms energy: -338.341252 where: bonds (distance) C4'-P energy: -56.422 bonds (distance) P-C4' energy: -68.677 flat angles C4'-P-C4' energy: -67.355 flat angles P-C4'-P energy: -53.645 tors. eta vs tors. theta energy: -92.244 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -995.837799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.837799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.596734 (E_RNA) where: Base-Base interactions energy: -694.954 where: short stacking energy: -282.956 Base-Backbone interact. energy: -0.058 local terms energy: -303.584879 where: bonds (distance) C4'-P energy: -57.496 bonds (distance) P-C4' energy: -52.876 flat angles C4'-P-C4' energy: -61.522 flat angles P-C4'-P energy: -44.144 tors. eta vs tors. theta energy: -87.547 Dist. restrs. and SS energy: 2.759 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -922.779179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.779179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.190553 (E_RNA) where: Base-Base interactions energy: -632.496 where: short stacking energy: -258.916 Base-Backbone interact. energy: -0.880 local terms energy: -289.814589 where: bonds (distance) C4'-P energy: -58.668 bonds (distance) P-C4' energy: -50.000 flat angles C4'-P-C4' energy: -58.504 flat angles P-C4'-P energy: -44.715 tors. eta vs tors. theta energy: -77.927 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -937.748620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -937.748620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.618421 (E_RNA) where: Base-Base interactions energy: -653.040 where: short stacking energy: -276.503 Base-Backbone interact. energy: -1.423 local terms energy: -285.155293 where: bonds (distance) C4'-P energy: -49.873 bonds (distance) P-C4' energy: -63.473 flat angles C4'-P-C4' energy: -55.364 flat angles P-C4'-P energy: -41.283 tors. eta vs tors. theta energy: -75.161 Dist. restrs. and SS energy: 1.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -896.229002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.229002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.620360 (E_RNA) where: Base-Base interactions energy: -609.661 where: short stacking energy: -243.145 Base-Backbone interact. energy: -2.072 local terms energy: -285.887580 where: bonds (distance) C4'-P energy: -58.179 bonds (distance) P-C4' energy: -58.478 flat angles C4'-P-C4' energy: -58.684 flat angles P-C4'-P energy: -42.897 tors. eta vs tors. theta energy: -67.649 Dist. restrs. and SS energy: 1.391 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -825.307976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.307976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.054749 (E_RNA) where: Base-Base interactions energy: -583.088 where: short stacking energy: -242.533 Base-Backbone interact. energy: 3.816 local terms energy: -246.783268 where: bonds (distance) C4'-P energy: -53.729 bonds (distance) P-C4' energy: -50.086 flat angles C4'-P-C4' energy: -45.961 flat angles P-C4'-P energy: -41.584 tors. eta vs tors. theta energy: -55.424 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -772.265562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.265562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.783596 (E_RNA) where: Base-Base interactions energy: -537.625 where: short stacking energy: -212.504 Base-Backbone interact. energy: -2.101 local terms energy: -233.057798 where: bonds (distance) C4'-P energy: -45.372 bonds (distance) P-C4' energy: -51.369 flat angles C4'-P-C4' energy: -56.094 flat angles P-C4'-P energy: -37.617 tors. eta vs tors. theta energy: -42.607 Dist. restrs. and SS energy: 0.518 (S_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: 398 Temperature: 1.350000 Total energy: -740.822117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.822117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.007671 (E_RNA) where: Base-Base interactions energy: -486.926 where: short stacking energy: -196.747 Base-Backbone interact. energy: -0.907 local terms energy: -254.174850 where: bonds (distance) C4'-P energy: -48.205 bonds (distance) P-C4' energy: -49.803 flat angles C4'-P-C4' energy: -68.002 flat angles P-C4'-P energy: -28.434 tors. eta vs tors. theta energy: -59.731 Dist. restrs. and SS energy: 1.186 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -1119.028556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.028556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1119.898945 (E_RNA) where: Base-Base interactions energy: -778.047 where: short stacking energy: -317.153 Base-Backbone interact. energy: -0.844 local terms energy: -341.008274 where: bonds (distance) C4'-P energy: -66.240 bonds (distance) P-C4' energy: -65.790 flat angles C4'-P-C4' energy: -71.911 flat angles P-C4'-P energy: -44.746 tors. eta vs tors. theta energy: -92.321 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -1065.202217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.202217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.397485 (E_RNA) where: Base-Base interactions energy: -745.430 where: short stacking energy: -305.361 Base-Backbone interact. energy: -0.353 local terms energy: -320.613981 where: bonds (distance) C4'-P energy: -50.740 bonds (distance) P-C4' energy: -63.118 flat angles C4'-P-C4' energy: -66.232 flat angles P-C4'-P energy: -37.558 tors. eta vs tors. theta energy: -102.966 Dist. restrs. and SS energy: 1.195 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -1082.470543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1082.470543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1083.300546 (E_RNA) where: Base-Base interactions energy: -744.924 where: short stacking energy: -315.784 Base-Backbone interact. energy: -4.271 local terms energy: -334.105804 where: bonds (distance) C4'-P energy: -64.182 bonds (distance) P-C4' energy: -62.376 flat angles C4'-P-C4' energy: -69.026 flat angles P-C4'-P energy: -37.881 tors. eta vs tors. theta energy: -100.641 Dist. restrs. and SS energy: 0.830 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -985.596431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.596431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.247716 (E_RNA) where: Base-Base interactions energy: -665.326 where: short stacking energy: -274.540 Base-Backbone interact. energy: -0.026 local terms energy: -322.896197 where: bonds (distance) C4'-P energy: -59.375 bonds (distance) P-C4' energy: -67.671 flat angles C4'-P-C4' energy: -69.299 flat angles P-C4'-P energy: -42.926 tors. eta vs tors. theta energy: -83.624 Dist. restrs. and SS energy: 2.651 (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: 6 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -943.134059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.134059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.725131 (E_RNA) where: Base-Base interactions energy: -644.628 where: short stacking energy: -271.945 Base-Backbone interact. energy: -1.801 local terms energy: -297.296151 where: bonds (distance) C4'-P energy: -60.765 bonds (distance) P-C4' energy: -51.279 flat angles C4'-P-C4' energy: -66.601 flat angles P-C4'-P energy: -39.156 tors. eta vs tors. theta energy: -79.494 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -934.126472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.126472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.038989 (E_RNA) where: Base-Base interactions energy: -645.687 where: short stacking energy: -271.058 Base-Backbone interact. energy: -0.321 local terms energy: -289.031219 where: bonds (distance) C4'-P energy: -58.395 bonds (distance) P-C4' energy: -49.501 flat angles C4'-P-C4' energy: -67.296 flat angles P-C4'-P energy: -39.514 tors. eta vs tors. theta energy: -74.325 Dist. restrs. and SS energy: 0.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -871.374700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.374700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.965937 (E_RNA) where: Base-Base interactions energy: -595.307 where: short stacking energy: -237.079 Base-Backbone interact. energy: 0.151 local terms energy: -276.809925 where: bonds (distance) C4'-P energy: -61.592 bonds (distance) P-C4' energy: -44.722 flat angles C4'-P-C4' energy: -67.960 flat angles P-C4'-P energy: -28.998 tors. eta vs tors. theta energy: -73.538 Dist. restrs. and SS energy: 0.591 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -838.351694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.351694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.632579 (E_RNA) where: Base-Base interactions energy: -568.563 where: short stacking energy: -235.260 Base-Backbone interact. energy: -1.232 local terms energy: -269.837567 where: bonds (distance) C4'-P energy: -54.285 bonds (distance) P-C4' energy: -60.706 flat angles C4'-P-C4' energy: -59.253 flat angles P-C4'-P energy: -37.656 tors. eta vs tors. theta energy: -57.938 Dist. restrs. and SS energy: 1.281 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -768.686719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.686719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.215666 (E_RNA) where: Base-Base interactions energy: -531.514 where: short stacking energy: -199.920 Base-Backbone interact. energy: -0.705 local terms energy: -239.996474 where: bonds (distance) C4'-P energy: -49.807 bonds (distance) P-C4' energy: -52.144 flat angles C4'-P-C4' energy: -55.313 flat angles P-C4'-P energy: -37.755 tors. eta vs tors. theta energy: -44.978 Dist. restrs. and SS energy: 3.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -751.781082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.781082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.491543 (E_RNA) where: Base-Base interactions energy: -522.429 where: short stacking energy: -196.937 Base-Backbone interact. energy: 0.661 local terms energy: -231.723463 where: bonds (distance) C4'-P energy: -48.155 bonds (distance) P-C4' energy: -50.404 flat angles C4'-P-C4' energy: -42.766 flat angles P-C4'-P energy: -35.496 tors. eta vs tors. theta energy: -54.903 Dist. restrs. and SS energy: 1.710 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -1129.205206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.205206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.724694 (E_RNA) where: Base-Base interactions energy: -785.161 where: short stacking energy: -321.005 Base-Backbone interact. energy: -1.506 local terms energy: -344.057734 where: bonds (distance) C4'-P energy: -63.048 bonds (distance) P-C4' energy: -70.481 flat angles C4'-P-C4' energy: -67.549 flat angles P-C4'-P energy: -39.862 tors. eta vs tors. theta energy: -103.118 Dist. restrs. and SS energy: 1.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -1065.685888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.685888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.251184 (E_RNA) where: Base-Base interactions energy: -731.595 where: short stacking energy: -296.042 Base-Backbone interact. energy: -1.081 local terms energy: -334.575302 where: bonds (distance) C4'-P energy: -67.649 bonds (distance) P-C4' energy: -55.186 flat angles C4'-P-C4' energy: -70.416 flat angles P-C4'-P energy: -42.960 tors. eta vs tors. theta energy: -98.364 Dist. restrs. and SS energy: 1.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -1039.384972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.384972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.343945 (E_RNA) where: Base-Base interactions energy: -716.522 where: short stacking energy: -293.623 Base-Backbone interact. energy: -2.635 local terms energy: -321.187260 where: bonds (distance) C4'-P energy: -55.565 bonds (distance) P-C4' energy: -59.917 flat angles C4'-P-C4' energy: -70.400 flat angles P-C4'-P energy: -48.800 tors. eta vs tors. theta energy: -86.504 Dist. restrs. and SS energy: 0.959 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -1019.771600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.771600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.345412 (E_RNA) where: Base-Base interactions energy: -702.881 where: short stacking energy: -296.165 Base-Backbone interact. energy: -0.766 local terms energy: -317.698226 where: bonds (distance) C4'-P energy: -58.015 bonds (distance) P-C4' energy: -51.960 flat angles C4'-P-C4' energy: -70.087 flat angles P-C4'-P energy: -49.004 tors. eta vs tors. theta energy: -88.632 Dist. restrs. and SS energy: 1.574 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -976.898765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.898765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.628596 (E_RNA) where: Base-Base interactions energy: -666.600 where: short stacking energy: -265.099 Base-Backbone interact. energy: -1.186 local terms energy: -310.842672 where: bonds (distance) C4'-P energy: -43.030 bonds (distance) P-C4' energy: -58.888 flat angles C4'-P-C4' energy: -68.657 flat angles P-C4'-P energy: -56.410 tors. eta vs tors. theta energy: -83.858 Dist. restrs. and SS energy: 1.730 (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: 6 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -941.292753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.292753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.366777 (E_RNA) where: Base-Base interactions energy: -649.813 where: short stacking energy: -273.081 Base-Backbone interact. energy: 1.205 local terms energy: -293.758811 where: bonds (distance) C4'-P energy: -41.629 bonds (distance) P-C4' energy: -59.154 flat angles C4'-P-C4' energy: -66.107 flat angles P-C4'-P energy: -43.511 tors. eta vs tors. theta energy: -83.357 Dist. restrs. and SS energy: 1.074 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -871.758521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.758521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.889932 (E_RNA) where: Base-Base interactions energy: -611.803 where: short stacking energy: -238.100 Base-Backbone interact. energy: 0.783 local terms energy: -261.869883 where: bonds (distance) C4'-P energy: -44.583 bonds (distance) P-C4' energy: -59.140 flat angles C4'-P-C4' energy: -53.526 flat angles P-C4'-P energy: -35.722 tors. eta vs tors. theta energy: -68.898 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -837.521523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.521523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.652640 (E_RNA) where: Base-Base interactions energy: -567.681 where: short stacking energy: -232.337 Base-Backbone interact. energy: -1.472 local terms energy: -269.499156 where: bonds (distance) C4'-P energy: -55.655 bonds (distance) P-C4' energy: -46.203 flat angles C4'-P-C4' energy: -60.021 flat angles P-C4'-P energy: -42.158 tors. eta vs tors. theta energy: -65.461 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -760.284208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.284208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.085456 (E_RNA) where: Base-Base interactions energy: -506.511 where: short stacking energy: -187.214 Base-Backbone interact. energy: 2.429 local terms energy: -257.003299 where: bonds (distance) C4'-P energy: -61.565 bonds (distance) P-C4' energy: -53.350 flat angles C4'-P-C4' energy: -54.845 flat angles P-C4'-P energy: -33.854 tors. eta vs tors. theta energy: -53.388 Dist. restrs. and SS energy: 0.801 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -745.209580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.209580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.589449 (E_RNA) where: Base-Base interactions energy: -492.729 where: short stacking energy: -187.431 Base-Backbone interact. energy: 0.470 local terms energy: -254.330302 where: bonds (distance) C4'-P energy: -55.553 bonds (distance) P-C4' energy: -55.552 flat angles C4'-P-C4' energy: -56.783 flat angles P-C4'-P energy: -32.770 tors. eta vs tors. theta energy: -53.672 Dist. restrs. and SS energy: 1.380 (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: 3 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -1121.159378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.159378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.635120 (E_RNA) where: Base-Base interactions energy: -780.435 where: short stacking energy: -319.549 Base-Backbone interact. energy: 0.440 local terms energy: -341.639452 where: bonds (distance) C4'-P energy: -64.983 bonds (distance) P-C4' energy: -54.008 flat angles C4'-P-C4' energy: -77.251 flat angles P-C4'-P energy: -43.375 tors. eta vs tors. theta energy: -102.023 Dist. restrs. and SS energy: 0.476 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -1071.182977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.182977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.837425 (E_RNA) where: Base-Base interactions energy: -728.409 where: short stacking energy: -305.207 Base-Backbone interact. energy: -2.583 local terms energy: -340.845309 where: bonds (distance) C4'-P energy: -59.019 bonds (distance) P-C4' energy: -63.408 flat angles C4'-P-C4' energy: -68.283 flat angles P-C4'-P energy: -54.723 tors. eta vs tors. theta energy: -95.412 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -1032.203824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.203824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.854018 (E_RNA) where: Base-Base interactions energy: -702.641 where: short stacking energy: -295.599 Base-Backbone interact. energy: -1.684 local terms energy: -328.529127 where: bonds (distance) C4'-P energy: -66.768 bonds (distance) P-C4' energy: -52.034 flat angles C4'-P-C4' energy: -67.729 flat angles P-C4'-P energy: -45.711 tors. eta vs tors. theta energy: -96.286 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -1005.475674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.475674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.733789 (E_RNA) where: Base-Base interactions energy: -685.376 where: short stacking energy: -297.846 Base-Backbone interact. energy: -1.835 local terms energy: -319.523205 where: bonds (distance) C4'-P energy: -58.945 bonds (distance) P-C4' energy: -50.150 flat angles C4'-P-C4' energy: -70.321 flat angles P-C4'-P energy: -46.401 tors. eta vs tors. theta energy: -93.707 Dist. restrs. and SS energy: 1.258 (S_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: 401 Temperature: 1.100000 Total energy: -971.795627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -971.795627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -972.467478 (E_RNA) where: Base-Base interactions energy: -663.154 where: short stacking energy: -280.699 Base-Backbone interact. energy: -1.186 local terms energy: -308.127453 where: bonds (distance) C4'-P energy: -55.934 bonds (distance) P-C4' energy: -57.818 flat angles C4'-P-C4' energy: -66.666 flat angles P-C4'-P energy: -42.340 tors. eta vs tors. theta energy: -85.370 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -912.860597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.860597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.882794 (E_RNA) where: Base-Base interactions energy: -608.111 where: short stacking energy: -245.701 Base-Backbone interact. energy: -0.413 local terms energy: -306.358779 where: bonds (distance) C4'-P energy: -54.337 bonds (distance) P-C4' energy: -54.660 flat angles C4'-P-C4' energy: -74.756 flat angles P-C4'-P energy: -46.011 tors. eta vs tors. theta energy: -76.594 Dist. restrs. and SS energy: 2.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -893.913485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.913485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.969128 (E_RNA) where: Base-Base interactions energy: -599.704 where: short stacking energy: -255.359 Base-Backbone interact. energy: -1.443 local terms energy: -294.821492 where: bonds (distance) C4'-P energy: -64.219 bonds (distance) P-C4' energy: -58.023 flat angles C4'-P-C4' energy: -60.345 flat angles P-C4'-P energy: -37.101 tors. eta vs tors. theta energy: -75.134 Dist. restrs. and SS energy: 2.056 (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: 10 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -789.136171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.136171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.443283 (E_RNA) where: Base-Base interactions energy: -546.540 where: short stacking energy: -210.674 Base-Backbone interact. energy: 3.054 local terms energy: -245.957641 where: bonds (distance) C4'-P energy: -53.060 bonds (distance) P-C4' energy: -46.884 flat angles C4'-P-C4' energy: -56.554 flat angles P-C4'-P energy: -31.212 tors. eta vs tors. theta energy: -58.248 Dist. restrs. and SS energy: 0.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -757.151362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.151362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.287812 (E_RNA) where: Base-Base interactions energy: -512.215 where: short stacking energy: -213.727 Base-Backbone interact. energy: -1.401 local terms energy: -244.672276 where: bonds (distance) C4'-P energy: -53.657 bonds (distance) P-C4' energy: -54.823 flat angles C4'-P-C4' energy: -61.154 flat angles P-C4'-P energy: -17.764 tors. eta vs tors. theta energy: -57.274 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -751.293961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.293961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.568109 (E_RNA) where: Base-Base interactions energy: -513.655 where: short stacking energy: -186.884 Base-Backbone interact. energy: 3.468 local terms energy: -243.380151 where: bonds (distance) C4'-P energy: -40.109 bonds (distance) P-C4' energy: -62.818 flat angles C4'-P-C4' energy: -71.281 flat angles P-C4'-P energy: -24.946 tors. eta vs tors. theta energy: -44.226 Dist. restrs. and SS energy: 2.274 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -1135.525987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.525987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.417492 (E_RNA) where: Base-Base interactions energy: -781.083 where: short stacking energy: -332.123 Base-Backbone interact. energy: -1.385 local terms energy: -353.949439 where: bonds (distance) C4'-P energy: -66.323 bonds (distance) P-C4' energy: -61.695 flat angles C4'-P-C4' energy: -71.205 flat angles P-C4'-P energy: -54.415 tors. eta vs tors. theta energy: -100.311 Dist. restrs. and SS energy: 0.892 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -1062.993831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.993831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1064.249725 (E_RNA) where: Base-Base interactions energy: -720.827 where: short stacking energy: -302.211 Base-Backbone interact. energy: -0.395 local terms energy: -343.027835 where: bonds (distance) C4'-P energy: -65.599 bonds (distance) P-C4' energy: -65.180 flat angles C4'-P-C4' energy: -72.288 flat angles P-C4'-P energy: -46.979 tors. eta vs tors. theta energy: -92.982 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -1022.377953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.377953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.060349 (E_RNA) where: Base-Base interactions energy: -693.160 where: short stacking energy: -298.653 Base-Backbone interact. energy: -4.493 local terms energy: -325.406789 where: bonds (distance) C4'-P energy: -61.545 bonds (distance) P-C4' energy: -57.333 flat angles C4'-P-C4' energy: -66.639 flat angles P-C4'-P energy: -43.954 tors. eta vs tors. theta energy: -95.935 Dist. restrs. and SS energy: 0.682 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -988.017289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -988.017289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -990.010970 (E_RNA) where: Base-Base interactions energy: -653.869 where: short stacking energy: -275.790 Base-Backbone interact. energy: -1.468 local terms energy: -334.674090 where: bonds (distance) C4'-P energy: -60.734 bonds (distance) P-C4' energy: -66.176 flat angles C4'-P-C4' energy: -74.988 flat angles P-C4'-P energy: -49.499 tors. eta vs tors. theta energy: -83.278 Dist. restrs. and SS energy: 1.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -958.832258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -958.832258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.130745 (E_RNA) where: Base-Base interactions energy: -662.871 where: short stacking energy: -277.317 Base-Backbone interact. energy: 0.072 local terms energy: -296.331763 where: bonds (distance) C4'-P energy: -50.532 bonds (distance) P-C4' energy: -54.829 flat angles C4'-P-C4' energy: -68.515 flat angles P-C4'-P energy: -38.553 tors. eta vs tors. theta energy: -83.903 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -902.753010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.753010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.697677 (E_RNA) where: Base-Base interactions energy: -634.032 where: short stacking energy: -257.022 Base-Backbone interact. energy: 0.389 local terms energy: -270.054837 where: bonds (distance) C4'-P energy: -41.082 bonds (distance) P-C4' energy: -43.902 flat angles C4'-P-C4' energy: -68.685 flat angles P-C4'-P energy: -48.009 tors. eta vs tors. theta energy: -68.377 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -885.426693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.426693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.332505 (E_RNA) where: Base-Base interactions energy: -611.284 where: short stacking energy: -244.512 Base-Backbone interact. energy: -1.079 local terms energy: -274.969542 where: bonds (distance) C4'-P energy: -50.653 bonds (distance) P-C4' energy: -49.034 flat angles C4'-P-C4' energy: -58.434 flat angles P-C4'-P energy: -42.360 tors. eta vs tors. theta energy: -74.489 Dist. restrs. and SS energy: 1.906 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -832.052511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.052511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.854912 (E_RNA) where: Base-Base interactions energy: -568.602 where: short stacking energy: -235.092 Base-Backbone interact. energy: -0.201 local terms energy: -264.051985 where: bonds (distance) C4'-P energy: -41.951 bonds (distance) P-C4' energy: -46.836 flat angles C4'-P-C4' energy: -65.311 flat angles P-C4'-P energy: -38.851 tors. eta vs tors. theta energy: -71.103 Dist. restrs. and SS energy: 0.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -787.510395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.510395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.593608 (E_RNA) where: Base-Base interactions energy: -513.932 where: short stacking energy: -225.277 Base-Backbone interact. energy: -0.155 local terms energy: -274.506589 where: bonds (distance) C4'-P energy: -50.501 bonds (distance) P-C4' energy: -54.402 flat angles C4'-P-C4' energy: -56.658 flat angles P-C4'-P energy: -46.167 tors. eta vs tors. theta energy: -66.778 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -748.652629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.652629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.677433 (E_RNA) where: Base-Base interactions energy: -511.191 where: short stacking energy: -201.789 Base-Backbone interact. energy: 0.865 local terms energy: -245.351333 where: bonds (distance) C4'-P energy: -47.691 bonds (distance) P-C4' energy: -50.600 flat angles C4'-P-C4' energy: -58.379 flat angles P-C4'-P energy: -37.586 tors. eta vs tors. theta energy: -51.095 Dist. restrs. and SS energy: 7.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -1123.753269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.753269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.145527 (E_RNA) where: Base-Base interactions energy: -769.465 where: short stacking energy: -298.887 Base-Backbone interact. energy: -1.102 local terms energy: -353.577836 where: bonds (distance) C4'-P energy: -62.733 bonds (distance) P-C4' energy: -62.381 flat angles C4'-P-C4' energy: -77.014 flat angles P-C4'-P energy: -58.336 tors. eta vs tors. theta energy: -93.114 Dist. restrs. and SS energy: 0.392 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -1058.575688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.575688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.617714 (E_RNA) where: Base-Base interactions energy: -717.974 where: short stacking energy: -309.705 Base-Backbone interact. energy: -2.031 local terms energy: -339.613329 where: bonds (distance) C4'-P energy: -66.746 bonds (distance) P-C4' energy: -62.551 flat angles C4'-P-C4' energy: -73.175 flat angles P-C4'-P energy: -46.580 tors. eta vs tors. theta energy: -90.561 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -1039.990974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.990974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.534829 (E_RNA) where: Base-Base interactions energy: -705.697 where: short stacking energy: -307.010 Base-Backbone interact. energy: -1.613 local terms energy: -334.224239 where: bonds (distance) C4'-P energy: -64.474 bonds (distance) P-C4' energy: -52.650 flat angles C4'-P-C4' energy: -72.040 flat angles P-C4'-P energy: -47.105 tors. eta vs tors. theta energy: -97.956 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -982.665465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -982.665465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.329935 (E_RNA) where: Base-Base interactions energy: -681.985 where: short stacking energy: -295.894 Base-Backbone interact. energy: -1.603 local terms energy: -300.742312 where: bonds (distance) C4'-P energy: -50.308 bonds (distance) P-C4' energy: -64.601 flat angles C4'-P-C4' energy: -61.778 flat angles P-C4'-P energy: -40.789 tors. eta vs tors. theta energy: -83.266 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -959.511541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -959.511541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -959.992243 (E_RNA) where: Base-Base interactions energy: -658.795 where: short stacking energy: -283.139 Base-Backbone interact. energy: -0.259 local terms energy: -300.938724 where: bonds (distance) C4'-P energy: -49.666 bonds (distance) P-C4' energy: -60.030 flat angles C4'-P-C4' energy: -63.325 flat angles P-C4'-P energy: -47.183 tors. eta vs tors. theta energy: -80.735 Dist. restrs. and SS energy: 0.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -926.240519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.240519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.700607 (E_RNA) where: Base-Base interactions energy: -627.032 where: short stacking energy: -268.610 Base-Backbone interact. energy: -0.199 local terms energy: -299.469571 where: bonds (distance) C4'-P energy: -54.700 bonds (distance) P-C4' energy: -74.151 flat angles C4'-P-C4' energy: -54.346 flat angles P-C4'-P energy: -36.990 tors. eta vs tors. theta energy: -79.283 Dist. restrs. and SS energy: 0.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -865.810918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.810918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.498363 (E_RNA) where: Base-Base interactions energy: -607.055 where: short stacking energy: -243.948 Base-Backbone interact. energy: -2.564 local terms energy: -256.879027 where: bonds (distance) C4'-P energy: -49.017 bonds (distance) P-C4' energy: -54.071 flat angles C4'-P-C4' energy: -57.851 flat angles P-C4'-P energy: -35.047 tors. eta vs tors. theta energy: -60.893 Dist. restrs. and SS energy: 0.687 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -826.538352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.538352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.902981 (E_RNA) where: Base-Base interactions energy: -555.206 where: short stacking energy: -222.208 Base-Backbone interact. energy: -1.490 local terms energy: -270.206794 where: bonds (distance) C4'-P energy: -59.536 bonds (distance) P-C4' energy: -59.654 flat angles C4'-P-C4' energy: -57.558 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -59.864 Dist. restrs. and SS energy: 0.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -742.273689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.273689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.212731 (E_RNA) where: Base-Base interactions energy: -502.679 where: short stacking energy: -213.778 Base-Backbone interact. energy: 1.778 local terms energy: -242.311904 where: bonds (distance) C4'-P energy: -44.863 bonds (distance) P-C4' energy: -45.153 flat angles C4'-P-C4' energy: -60.677 flat angles P-C4'-P energy: -38.793 tors. eta vs tors. theta energy: -52.826 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -786.687550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.687550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.857222 (E_RNA) where: Base-Base interactions energy: -547.764 where: short stacking energy: -225.528 Base-Backbone interact. energy: -0.799 local terms energy: -239.294219 where: bonds (distance) C4'-P energy: -37.379 bonds (distance) P-C4' energy: -46.632 flat angles C4'-P-C4' energy: -61.787 flat angles P-C4'-P energy: -34.689 tors. eta vs tors. theta energy: -58.807 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -1131.056010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.056010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.689899 (E_RNA) where: Base-Base interactions energy: -776.978 where: short stacking energy: -321.652 Base-Backbone interact. energy: 0.217 local terms energy: -354.929568 where: bonds (distance) C4'-P energy: -70.038 bonds (distance) P-C4' energy: -62.816 flat angles C4'-P-C4' energy: -79.318 flat angles P-C4'-P energy: -47.178 tors. eta vs tors. theta energy: -95.579 Dist. restrs. and SS energy: 0.634 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -1069.974095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.974095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.918136 (E_RNA) where: Base-Base interactions energy: -731.921 where: short stacking energy: -300.649 Base-Backbone interact. energy: -2.019 local terms energy: -336.977889 where: bonds (distance) C4'-P energy: -66.290 bonds (distance) P-C4' energy: -62.978 flat angles C4'-P-C4' energy: -73.974 flat angles P-C4'-P energy: -41.626 tors. eta vs tors. theta energy: -92.110 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -1018.464948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.464948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.443834 (E_RNA) where: Base-Base interactions energy: -687.448 where: short stacking energy: -286.070 Base-Backbone interact. energy: -1.607 local terms energy: -330.388992 where: bonds (distance) C4'-P energy: -65.081 bonds (distance) P-C4' energy: -61.464 flat angles C4'-P-C4' energy: -68.669 flat angles P-C4'-P energy: -45.188 tors. eta vs tors. theta energy: -89.987 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -1021.048505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.048505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.251940 (E_RNA) where: Base-Base interactions energy: -705.416 where: short stacking energy: -294.685 Base-Backbone interact. energy: -1.513 local terms energy: -315.323151 where: bonds (distance) C4'-P energy: -65.208 bonds (distance) P-C4' energy: -52.604 flat angles C4'-P-C4' energy: -68.313 flat angles P-C4'-P energy: -44.108 tors. eta vs tors. theta energy: -85.090 Dist. restrs. and SS energy: 1.203 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -992.209433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.209433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.843957 (E_RNA) where: Base-Base interactions energy: -656.757 where: short stacking energy: -300.869 Base-Backbone interact. energy: -1.114 local terms energy: -334.972887 where: bonds (distance) C4'-P energy: -57.529 bonds (distance) P-C4' energy: -63.355 flat angles C4'-P-C4' energy: -71.331 flat angles P-C4'-P energy: -53.743 tors. eta vs tors. theta energy: -89.014 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -903.550274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.550274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.536122 (E_RNA) where: Base-Base interactions energy: -597.965 where: short stacking energy: -256.093 Base-Backbone interact. energy: 0.235 local terms energy: -306.806267 where: bonds (distance) C4'-P energy: -58.627 bonds (distance) P-C4' energy: -68.126 flat angles C4'-P-C4' energy: -66.747 flat angles P-C4'-P energy: -44.157 tors. eta vs tors. theta energy: -69.149 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -878.938985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.938985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.338683 (E_RNA) where: Base-Base interactions energy: -600.479 where: short stacking energy: -244.058 Base-Backbone interact. energy: -0.380 local terms energy: -279.480331 where: bonds (distance) C4'-P energy: -51.860 bonds (distance) P-C4' energy: -65.056 flat angles C4'-P-C4' energy: -63.195 flat angles P-C4'-P energy: -26.819 tors. eta vs tors. theta energy: -72.550 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -837.920108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.920108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.216136 (E_RNA) where: Base-Base interactions energy: -559.916 where: short stacking energy: -222.169 Base-Backbone interact. energy: -0.779 local terms energy: -277.520211 where: bonds (distance) C4'-P energy: -55.363 bonds (distance) P-C4' energy: -64.793 flat angles C4'-P-C4' energy: -56.338 flat angles P-C4'-P energy: -35.790 tors. eta vs tors. theta energy: -65.237 Dist. restrs. and SS energy: 0.296 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -807.121211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.121211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.832507 (E_RNA) where: Base-Base interactions energy: -555.629 where: short stacking energy: -214.741 Base-Backbone interact. energy: -2.544 local terms energy: -249.659402 where: bonds (distance) C4'-P energy: -56.788 bonds (distance) P-C4' energy: -44.069 flat angles C4'-P-C4' energy: -53.307 flat angles P-C4'-P energy: -36.912 tors. eta vs tors. theta energy: -58.583 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -718.061556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.061556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.726416 (E_RNA) where: Base-Base interactions energy: -490.487 where: short stacking energy: -189.949 Base-Backbone interact. energy: 3.762 local terms energy: -232.001285 where: bonds (distance) C4'-P energy: -43.044 bonds (distance) P-C4' energy: -38.817 flat angles C4'-P-C4' energy: -56.019 flat angles P-C4'-P energy: -38.669 tors. eta vs tors. theta energy: -55.452 Dist. restrs. and SS energy: 0.665 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -1137.023724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.023724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.137209 (E_RNA) where: Base-Base interactions energy: -794.432 where: short stacking energy: -332.611 Base-Backbone interact. energy: -2.704 local terms energy: -340.000801 where: bonds (distance) C4'-P energy: -60.669 bonds (distance) P-C4' energy: -62.627 flat angles C4'-P-C4' energy: -70.194 flat angles P-C4'-P energy: -45.902 tors. eta vs tors. theta energy: -100.608 Dist. restrs. and SS energy: 0.113 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -1051.689600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.689600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.927409 (E_RNA) where: Base-Base interactions energy: -726.691 where: short stacking energy: -318.200 Base-Backbone interact. energy: -0.552 local terms energy: -326.685015 where: bonds (distance) C4'-P energy: -59.491 bonds (distance) P-C4' energy: -64.539 flat angles C4'-P-C4' energy: -65.510 flat angles P-C4'-P energy: -51.938 tors. eta vs tors. theta energy: -85.207 Dist. restrs. and SS energy: 2.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -1021.013646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.013646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.937488 (E_RNA) where: Base-Base interactions energy: -691.297 where: short stacking energy: -281.392 Base-Backbone interact. energy: -0.754 local terms energy: -330.886217 where: bonds (distance) C4'-P energy: -64.518 bonds (distance) P-C4' energy: -66.494 flat angles C4'-P-C4' energy: -66.846 flat angles P-C4'-P energy: -48.048 tors. eta vs tors. theta energy: -84.980 Dist. restrs. and SS energy: 1.924 (S_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: 405 Temperature: 1.050000 Total energy: -1020.584125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.584125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.630119 (E_RNA) where: Base-Base interactions energy: -689.713 where: short stacking energy: -300.193 Base-Backbone interact. energy: -0.766 local terms energy: -331.151080 where: bonds (distance) C4'-P energy: -55.822 bonds (distance) P-C4' energy: -65.977 flat angles C4'-P-C4' energy: -69.404 flat angles P-C4'-P energy: -45.814 tors. eta vs tors. theta energy: -94.134 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -975.669940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.669940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.830506 (E_RNA) where: Base-Base interactions energy: -666.815 where: short stacking energy: -285.074 Base-Backbone interact. energy: -1.445 local terms energy: -308.571126 where: bonds (distance) C4'-P energy: -52.884 bonds (distance) P-C4' energy: -66.401 flat angles C4'-P-C4' energy: -69.559 flat angles P-C4'-P energy: -33.142 tors. eta vs tors. theta energy: -86.584 Dist. restrs. and SS energy: 1.161 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -928.304942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.304942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.090388 (E_RNA) where: Base-Base interactions energy: -635.474 where: short stacking energy: -246.980 Base-Backbone interact. energy: -0.910 local terms energy: -292.707193 where: bonds (distance) C4'-P energy: -53.283 bonds (distance) P-C4' energy: -55.641 flat angles C4'-P-C4' energy: -70.276 flat angles P-C4'-P energy: -43.321 tors. eta vs tors. theta energy: -70.186 Dist. restrs. and SS energy: 0.785 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -878.485955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.485955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.486154 (E_RNA) where: Base-Base interactions energy: -602.952 where: short stacking energy: -244.650 Base-Backbone interact. energy: -1.391 local terms energy: -275.143584 where: bonds (distance) C4'-P energy: -54.004 bonds (distance) P-C4' energy: -63.602 flat angles C4'-P-C4' energy: -55.575 flat angles P-C4'-P energy: -37.461 tors. eta vs tors. theta energy: -64.502 Dist. restrs. and SS energy: 1.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -799.069034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.069034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.893791 (E_RNA) where: Base-Base interactions energy: -567.483 where: short stacking energy: -229.619 Base-Backbone interact. energy: -0.308 local terms energy: -232.103083 where: bonds (distance) C4'-P energy: -35.221 bonds (distance) P-C4' energy: -55.367 flat angles C4'-P-C4' energy: -52.348 flat angles P-C4'-P energy: -34.382 tors. eta vs tors. theta energy: -54.786 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -803.689744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.689744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.086668 (E_RNA) where: Base-Base interactions energy: -555.689 where: short stacking energy: -220.525 Base-Backbone interact. energy: 1.296 local terms energy: -250.693450 where: bonds (distance) C4'-P energy: -47.759 bonds (distance) P-C4' energy: -49.436 flat angles C4'-P-C4' energy: -54.014 flat angles P-C4'-P energy: -33.825 tors. eta vs tors. theta energy: -65.659 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -723.900907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.900907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.317606 (E_RNA) where: Base-Base interactions energy: -485.443 where: short stacking energy: -197.111 Base-Backbone interact. energy: -1.278 local terms energy: -237.596621 where: bonds (distance) C4'-P energy: -58.235 bonds (distance) P-C4' energy: -52.221 flat angles C4'-P-C4' energy: -47.997 flat angles P-C4'-P energy: -38.990 tors. eta vs tors. theta energy: -40.154 Dist. restrs. and SS energy: 0.417 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -1133.258082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.258082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.948473 (E_RNA) where: Base-Base interactions energy: -778.903 where: short stacking energy: -324.237 Base-Backbone interact. energy: 0.875 local terms energy: -355.920311 where: bonds (distance) C4'-P energy: -66.633 bonds (distance) P-C4' energy: -62.975 flat angles C4'-P-C4' energy: -68.657 flat angles P-C4'-P energy: -55.666 tors. eta vs tors. theta energy: -101.988 Dist. restrs. and SS energy: 0.690 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -1085.876216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.876216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.624982 (E_RNA) where: Base-Base interactions energy: -743.453 where: short stacking energy: -306.896 Base-Backbone interact. energy: -0.340 local terms energy: -343.832322 where: bonds (distance) C4'-P energy: -65.828 bonds (distance) P-C4' energy: -61.256 flat angles C4'-P-C4' energy: -76.360 flat angles P-C4'-P energy: -46.512 tors. eta vs tors. theta energy: -93.877 Dist. restrs. and SS energy: 1.749 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -1013.867581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.867581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.014041 (E_RNA) where: Base-Base interactions energy: -708.288 where: short stacking energy: -281.651 Base-Backbone interact. energy: -0.937 local terms energy: -305.788989 where: bonds (distance) C4'-P energy: -55.293 bonds (distance) P-C4' energy: -55.260 flat angles C4'-P-C4' energy: -63.071 flat angles P-C4'-P energy: -49.102 tors. eta vs tors. theta energy: -83.063 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -1014.449318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.449318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.511108 (E_RNA) where: Base-Base interactions energy: -681.038 where: short stacking energy: -292.936 Base-Backbone interact. energy: -0.778 local terms energy: -333.694857 where: bonds (distance) C4'-P energy: -66.235 bonds (distance) P-C4' energy: -60.052 flat angles C4'-P-C4' energy: -75.030 flat angles P-C4'-P energy: -43.292 tors. eta vs tors. theta energy: -89.086 Dist. restrs. and SS energy: 1.062 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -977.681863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.681863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.713480 (E_RNA) where: Base-Base interactions energy: -677.018 where: short stacking energy: -297.938 Base-Backbone interact. energy: -0.471 local terms energy: -301.224937 where: bonds (distance) C4'-P energy: -54.051 bonds (distance) P-C4' energy: -55.343 flat angles C4'-P-C4' energy: -67.588 flat angles P-C4'-P energy: -39.286 tors. eta vs tors. theta energy: -84.957 Dist. restrs. and SS energy: 1.032 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -913.030779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.030779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.055122 (E_RNA) where: Base-Base interactions energy: -620.286 where: short stacking energy: -263.647 Base-Backbone interact. energy: 0.024 local terms energy: -293.792742 where: bonds (distance) C4'-P energy: -50.088 bonds (distance) P-C4' energy: -55.918 flat angles C4'-P-C4' energy: -61.922 flat angles P-C4'-P energy: -49.149 tors. eta vs tors. theta energy: -76.717 Dist. restrs. and SS energy: 1.024 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -887.908507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.908507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.688034 (E_RNA) where: Base-Base interactions energy: -594.644 where: short stacking energy: -244.158 Base-Backbone interact. energy: -1.353 local terms energy: -292.691000 where: bonds (distance) C4'-P energy: -57.670 bonds (distance) P-C4' energy: -50.477 flat angles C4'-P-C4' energy: -68.934 flat angles P-C4'-P energy: -42.500 tors. eta vs tors. theta energy: -73.109 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -782.155536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.155536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.411274 (E_RNA) where: Base-Base interactions energy: -531.379 where: short stacking energy: -219.169 Base-Backbone interact. energy: -0.668 local terms energy: -250.364333 where: bonds (distance) C4'-P energy: -51.540 bonds (distance) P-C4' energy: -46.701 flat angles C4'-P-C4' energy: -62.628 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: -63.264 Dist. restrs. and SS energy: 0.256 (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: 5 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -790.870372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.870372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.565094 (E_RNA) where: Base-Base interactions energy: -558.286 where: short stacking energy: -226.343 Base-Backbone interact. energy: -1.625 local terms energy: -232.653226 where: bonds (distance) C4'-P energy: -37.909 bonds (distance) P-C4' energy: -60.767 flat angles C4'-P-C4' energy: -43.991 flat angles P-C4'-P energy: -30.368 tors. eta vs tors. theta energy: -59.618 Dist. restrs. and SS energy: 1.695 (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: 10 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -746.237715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.237715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.284163 (E_RNA) where: Base-Base interactions energy: -510.627 where: short stacking energy: -193.182 Base-Backbone interact. energy: 2.027 local terms energy: -238.684097 where: bonds (distance) C4'-P energy: -50.118 bonds (distance) P-C4' energy: -51.151 flat angles C4'-P-C4' energy: -52.485 flat angles P-C4'-P energy: -34.731 tors. eta vs tors. theta energy: -50.199 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -1126.685215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.685215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.977370 (E_RNA) where: Base-Base interactions energy: -777.002 where: short stacking energy: -313.963 Base-Backbone interact. energy: 0.524 local terms energy: -350.498972 where: bonds (distance) C4'-P energy: -64.360 bonds (distance) P-C4' energy: -63.792 flat angles C4'-P-C4' energy: -74.303 flat angles P-C4'-P energy: -49.031 tors. eta vs tors. theta energy: -99.014 Dist. restrs. and SS energy: 0.292 (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: 8 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -1043.247227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.247227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.537594 (E_RNA) where: Base-Base interactions energy: -737.531 where: short stacking energy: -295.892 Base-Backbone interact. energy: -1.142 local terms energy: -305.864073 where: bonds (distance) C4'-P energy: -60.407 bonds (distance) P-C4' energy: -59.554 flat angles C4'-P-C4' energy: -61.954 flat angles P-C4'-P energy: -39.471 tors. eta vs tors. theta energy: -84.478 Dist. restrs. and SS energy: 1.290 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -1063.956685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.956685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.113440 (E_RNA) where: Base-Base interactions energy: -737.732 where: short stacking energy: -297.709 Base-Backbone interact. energy: -2.189 local terms energy: -325.192040 where: bonds (distance) C4'-P energy: -64.132 bonds (distance) P-C4' energy: -57.764 flat angles C4'-P-C4' energy: -73.150 flat angles P-C4'-P energy: -36.648 tors. eta vs tors. theta energy: -93.498 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -996.914384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.914384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.864363 (E_RNA) where: Base-Base interactions energy: -693.185 where: short stacking energy: -267.759 Base-Backbone interact. energy: -1.716 local terms energy: -303.963548 where: bonds (distance) C4'-P energy: -50.851 bonds (distance) P-C4' energy: -65.020 flat angles C4'-P-C4' energy: -65.804 flat angles P-C4'-P energy: -34.452 tors. eta vs tors. theta energy: -87.838 Dist. restrs. and SS energy: 1.950 (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: 7 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -991.246185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -991.246185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.861518 (E_RNA) where: Base-Base interactions energy: -690.532 where: short stacking energy: -290.282 Base-Backbone interact. energy: -1.382 local terms energy: -299.948133 where: bonds (distance) C4'-P energy: -52.109 bonds (distance) P-C4' energy: -48.616 flat angles C4'-P-C4' energy: -56.766 flat angles P-C4'-P energy: -48.602 tors. eta vs tors. theta energy: -93.854 Dist. restrs. and SS energy: 0.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -951.130902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.130902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.502327 (E_RNA) where: Base-Base interactions energy: -655.912 where: short stacking energy: -280.991 Base-Backbone interact. energy: -0.465 local terms energy: -295.125965 where: bonds (distance) C4'-P energy: -62.231 bonds (distance) P-C4' energy: -45.601 flat angles C4'-P-C4' energy: -71.832 flat angles P-C4'-P energy: -37.205 tors. eta vs tors. theta energy: -78.257 Dist. restrs. and SS energy: 0.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -844.479988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.479988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.325646 (E_RNA) where: Base-Base interactions energy: -567.412 where: short stacking energy: -229.852 Base-Backbone interact. energy: 0.414 local terms energy: -279.327100 where: bonds (distance) C4'-P energy: -57.469 bonds (distance) P-C4' energy: -62.813 flat angles C4'-P-C4' energy: -62.286 flat angles P-C4'-P energy: -32.700 tors. eta vs tors. theta energy: -64.059 Dist. restrs. and SS energy: 1.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -788.022876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.022876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.644069 (E_RNA) where: Base-Base interactions energy: -511.794 where: short stacking energy: -206.059 Base-Backbone interact. energy: -1.127 local terms energy: -275.723133 where: bonds (distance) C4'-P energy: -63.167 bonds (distance) P-C4' energy: -58.564 flat angles C4'-P-C4' energy: -59.541 flat angles P-C4'-P energy: -42.351 tors. eta vs tors. theta energy: -52.101 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -768.238479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.238479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.639123 (E_RNA) where: Base-Base interactions energy: -516.792 where: short stacking energy: -202.365 Base-Backbone interact. energy: -0.558 local terms energy: -251.289410 where: bonds (distance) C4'-P energy: -55.900 bonds (distance) P-C4' energy: -59.267 flat angles C4'-P-C4' energy: -50.626 flat angles P-C4'-P energy: -32.403 tors. eta vs tors. theta energy: -53.093 Dist. restrs. and SS energy: 0.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -752.396778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.396778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.191525 (E_RNA) where: Base-Base interactions energy: -512.188 where: short stacking energy: -220.562 Base-Backbone interact. energy: 1.153 local terms energy: -243.156160 where: bonds (distance) C4'-P energy: -42.823 bonds (distance) P-C4' energy: -53.108 flat angles C4'-P-C4' energy: -56.711 flat angles P-C4'-P energy: -36.276 tors. eta vs tors. theta energy: -54.239 Dist. restrs. and SS energy: 1.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -1133.426833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.426833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.217280 (E_RNA) where: Base-Base interactions energy: -805.116 where: short stacking energy: -312.542 Base-Backbone interact. energy: 3.177 local terms energy: -332.278210 where: bonds (distance) C4'-P energy: -61.331 bonds (distance) P-C4' energy: -65.868 flat angles C4'-P-C4' energy: -60.288 flat angles P-C4'-P energy: -50.638 tors. eta vs tors. theta energy: -94.153 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -1075.709034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.709034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.977166 (E_RNA) where: Base-Base interactions energy: -746.394 where: short stacking energy: -308.450 Base-Backbone interact. energy: 0.604 local terms energy: -331.186983 where: bonds (distance) C4'-P energy: -68.931 bonds (distance) P-C4' energy: -57.086 flat angles C4'-P-C4' energy: -65.703 flat angles P-C4'-P energy: -44.676 tors. eta vs tors. theta energy: -94.791 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -1034.120685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.120685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.110243 (E_RNA) where: Base-Base interactions energy: -691.140 where: short stacking energy: -298.582 Base-Backbone interact. energy: -1.788 local terms energy: -343.182279 where: bonds (distance) C4'-P energy: -54.274 bonds (distance) P-C4' energy: -71.104 flat angles C4'-P-C4' energy: -73.905 flat angles P-C4'-P energy: -46.684 tors. eta vs tors. theta energy: -97.214 Dist. restrs. and SS energy: 1.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -997.248708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.248708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.742016 (E_RNA) where: Base-Base interactions energy: -669.428 where: short stacking energy: -268.210 Base-Backbone interact. energy: -0.246 local terms energy: -328.068165 where: bonds (distance) C4'-P energy: -66.130 bonds (distance) P-C4' energy: -58.843 flat angles C4'-P-C4' energy: -73.622 flat angles P-C4'-P energy: -39.238 tors. eta vs tors. theta energy: -90.235 Dist. restrs. and SS energy: 0.493 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -927.573043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.573043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -928.030563 (E_RNA) where: Base-Base interactions energy: -649.346 where: short stacking energy: -252.649 Base-Backbone interact. energy: 2.495 local terms energy: -281.179282 where: bonds (distance) C4'-P energy: -43.078 bonds (distance) P-C4' energy: -49.505 flat angles C4'-P-C4' energy: -61.340 flat angles P-C4'-P energy: -41.691 tors. eta vs tors. theta energy: -85.566 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -934.898166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.898166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.748240 (E_RNA) where: Base-Base interactions energy: -649.949 where: short stacking energy: -269.800 Base-Backbone interact. energy: -0.672 local terms energy: -286.126870 where: bonds (distance) C4'-P energy: -52.586 bonds (distance) P-C4' energy: -49.856 flat angles C4'-P-C4' energy: -69.010 flat angles P-C4'-P energy: -34.285 tors. eta vs tors. theta energy: -80.390 Dist. restrs. and SS energy: 1.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -856.117565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.117565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.525247 (E_RNA) where: Base-Base interactions energy: -583.808 where: short stacking energy: -236.260 Base-Backbone interact. energy: -0.733 local terms energy: -271.984032 where: bonds (distance) C4'-P energy: -49.702 bonds (distance) P-C4' energy: -55.229 flat angles C4'-P-C4' energy: -55.954 flat angles P-C4'-P energy: -48.763 tors. eta vs tors. theta energy: -62.335 Dist. restrs. and SS energy: 0.408 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -814.493323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.493323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.952571 (E_RNA) where: Base-Base interactions energy: -559.765 where: short stacking energy: -226.217 Base-Backbone interact. energy: 0.262 local terms energy: -256.448846 where: bonds (distance) C4'-P energy: -47.723 bonds (distance) P-C4' energy: -55.490 flat angles C4'-P-C4' energy: -55.863 flat angles P-C4'-P energy: -31.723 tors. eta vs tors. theta energy: -65.651 Dist. restrs. and SS energy: 1.459 (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: 10 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -842.643279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.643279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.390643 (E_RNA) where: Base-Base interactions energy: -583.953 where: short stacking energy: -246.567 Base-Backbone interact. energy: 0.620 local terms energy: -260.057960 where: bonds (distance) C4'-P energy: -53.913 bonds (distance) P-C4' energy: -45.423 flat angles C4'-P-C4' energy: -51.980 flat angles P-C4'-P energy: -40.099 tors. eta vs tors. theta energy: -68.643 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -739.303474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.303474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.090458 (E_RNA) where: Base-Base interactions energy: -510.858 where: short stacking energy: -203.690 Base-Backbone interact. energy: 1.383 local terms energy: -230.615886 where: bonds (distance) C4'-P energy: -52.578 bonds (distance) P-C4' energy: -51.221 flat angles C4'-P-C4' energy: -49.761 flat angles P-C4'-P energy: -29.702 tors. eta vs tors. theta energy: -47.354 Dist. restrs. and SS energy: 0.787 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -1138.167911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.167911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.549013 (E_RNA) where: Base-Base interactions energy: -792.694 where: short stacking energy: -320.435 Base-Backbone interact. energy: -0.338 local terms energy: -345.516852 where: bonds (distance) C4'-P energy: -65.573 bonds (distance) P-C4' energy: -64.911 flat angles C4'-P-C4' energy: -67.914 flat angles P-C4'-P energy: -50.501 tors. eta vs tors. theta energy: -96.618 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -1086.956808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.956808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.356735 (E_RNA) where: Base-Base interactions energy: -751.441 where: short stacking energy: -303.822 Base-Backbone interact. energy: -0.143 local terms energy: -336.772458 where: bonds (distance) C4'-P energy: -67.571 bonds (distance) P-C4' energy: -61.448 flat angles C4'-P-C4' energy: -77.516 flat angles P-C4'-P energy: -36.784 tors. eta vs tors. theta energy: -93.454 Dist. restrs. and SS energy: 1.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -1040.820397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.820397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.682641 (E_RNA) where: Base-Base interactions energy: -708.113 where: short stacking energy: -307.737 Base-Backbone interact. energy: -0.767 local terms energy: -332.802384 where: bonds (distance) C4'-P energy: -58.560 bonds (distance) P-C4' energy: -67.511 flat angles C4'-P-C4' energy: -64.280 flat angles P-C4'-P energy: -46.787 tors. eta vs tors. theta energy: -95.664 Dist. restrs. and SS energy: 0.862 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -999.564998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.564998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.718275 (E_RNA) where: Base-Base interactions energy: -679.064 where: short stacking energy: -259.593 Base-Backbone interact. energy: -0.292 local terms energy: -321.362230 where: bonds (distance) C4'-P energy: -67.356 bonds (distance) P-C4' energy: -64.337 flat angles C4'-P-C4' energy: -61.716 flat angles P-C4'-P energy: -42.049 tors. eta vs tors. theta energy: -85.905 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -961.474734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.474734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.046378 (E_RNA) where: Base-Base interactions energy: -657.968 where: short stacking energy: -284.309 Base-Backbone interact. energy: 0.170 local terms energy: -305.248819 where: bonds (distance) C4'-P energy: -60.723 bonds (distance) P-C4' energy: -54.880 flat angles C4'-P-C4' energy: -65.066 flat angles P-C4'-P energy: -35.229 tors. eta vs tors. theta energy: -89.351 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -943.122220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.122220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.692082 (E_RNA) where: Base-Base interactions energy: -639.787 where: short stacking energy: -282.497 Base-Backbone interact. energy: 0.186 local terms energy: -305.090524 where: bonds (distance) C4'-P energy: -54.795 bonds (distance) P-C4' energy: -58.529 flat angles C4'-P-C4' energy: -59.758 flat angles P-C4'-P energy: -47.133 tors. eta vs tors. theta energy: -84.876 Dist. restrs. and SS energy: 1.570 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -868.197020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.197020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.832847 (E_RNA) where: Base-Base interactions energy: -609.044 where: short stacking energy: -251.694 Base-Backbone interact. energy: -0.231 local terms energy: -259.558728 where: bonds (distance) C4'-P energy: -43.999 bonds (distance) P-C4' energy: -56.531 flat angles C4'-P-C4' energy: -41.369 flat angles P-C4'-P energy: -38.319 tors. eta vs tors. theta energy: -79.340 Dist. restrs. and SS energy: 0.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -827.418386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.418386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.774767 (E_RNA) where: Base-Base interactions energy: -553.492 where: short stacking energy: -235.389 Base-Backbone interact. energy: 0.821 local terms energy: -276.103833 where: bonds (distance) C4'-P energy: -48.471 bonds (distance) P-C4' energy: -63.319 flat angles C4'-P-C4' energy: -63.830 flat angles P-C4'-P energy: -32.454 tors. eta vs tors. theta energy: -68.029 Dist. restrs. and SS energy: 1.356 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -783.264763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.264763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.701376 (E_RNA) where: Base-Base interactions energy: -536.097 where: short stacking energy: -222.134 Base-Backbone interact. energy: -1.291 local terms energy: -247.314206 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -44.976 flat angles C4'-P-C4' energy: -64.498 flat angles P-C4'-P energy: -30.701 tors. eta vs tors. theta energy: -67.247 Dist. restrs. and SS energy: 1.437 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -746.184321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.184321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.534593 (E_RNA) where: Base-Base interactions energy: -526.579 where: short stacking energy: -206.863 Base-Backbone interact. energy: 2.113 local terms energy: -224.068196 where: bonds (distance) C4'-P energy: -44.487 bonds (distance) P-C4' energy: -53.626 flat angles C4'-P-C4' energy: -41.840 flat angles P-C4'-P energy: -29.340 tors. eta vs tors. theta energy: -54.776 Dist. restrs. and SS energy: 2.350 (S_DIST_RNA) chem. 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: -1106.124511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1106.124511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.844464 (E_RNA) where: Base-Base interactions energy: -746.688 where: short stacking energy: -303.746 Base-Backbone interact. energy: -1.364 local terms energy: -358.792538 where: bonds (distance) C4'-P energy: -66.219 bonds (distance) P-C4' energy: -71.791 flat angles C4'-P-C4' energy: -72.111 flat angles P-C4'-P energy: -54.686 tors. eta vs tors. theta energy: -93.985 Dist. restrs. and SS energy: 0.720 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -1092.722567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1092.722567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.085655 (E_RNA) where: Base-Base interactions energy: -764.518 where: short stacking energy: -310.973 Base-Backbone interact. energy: -0.826 local terms energy: -328.741782 where: bonds (distance) C4'-P energy: -57.567 bonds (distance) P-C4' energy: -60.424 flat angles C4'-P-C4' energy: -73.681 flat angles P-C4'-P energy: -44.746 tors. eta vs tors. theta energy: -92.323 Dist. restrs. and SS energy: 1.363 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -1021.386860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.386860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.182858 (E_RNA) where: Base-Base interactions energy: -709.104 where: short stacking energy: -300.432 Base-Backbone interact. energy: -2.548 local terms energy: -310.530517 where: bonds (distance) C4'-P energy: -50.803 bonds (distance) P-C4' energy: -60.927 flat angles C4'-P-C4' energy: -70.850 flat angles P-C4'-P energy: -41.824 tors. eta vs tors. theta energy: -86.127 Dist. restrs. and SS energy: 0.796 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -999.274234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -999.274234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1000.697687 (E_RNA) where: Base-Base interactions energy: -694.708 where: short stacking energy: -282.743 Base-Backbone interact. energy: -3.008 local terms energy: -302.981339 where: bonds (distance) C4'-P energy: -62.407 bonds (distance) P-C4' energy: -46.672 flat angles C4'-P-C4' energy: -62.727 flat angles P-C4'-P energy: -40.957 tors. eta vs tors. theta energy: -90.218 Dist. restrs. and SS energy: 1.423 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -918.258117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.258117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.394859 (E_RNA) where: Base-Base interactions energy: -631.104 where: short stacking energy: -261.120 Base-Backbone interact. energy: 0.431 local terms energy: -288.721269 where: bonds (distance) C4'-P energy: -49.806 bonds (distance) P-C4' energy: -60.445 flat angles C4'-P-C4' energy: -59.220 flat angles P-C4'-P energy: -46.270 tors. eta vs tors. theta energy: -72.980 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -909.512523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -909.512523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -910.320697 (E_RNA) where: Base-Base interactions energy: -605.699 where: short stacking energy: -251.309 Base-Backbone interact. energy: -0.441 local terms energy: -304.180268 where: bonds (distance) C4'-P energy: -66.660 bonds (distance) P-C4' energy: -55.606 flat angles C4'-P-C4' energy: -62.488 flat angles P-C4'-P energy: -47.339 tors. eta vs tors. theta energy: -72.086 Dist. restrs. and SS energy: 0.808 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -855.288966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.288966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.060584 (E_RNA) where: Base-Base interactions energy: -582.048 where: short stacking energy: -229.861 Base-Backbone interact. energy: -0.576 local terms energy: -273.436295 where: bonds (distance) C4'-P energy: -50.363 bonds (distance) P-C4' energy: -63.245 flat angles C4'-P-C4' energy: -65.521 flat angles P-C4'-P energy: -40.563 tors. eta vs tors. theta energy: -53.744 Dist. restrs. and SS energy: 0.772 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -823.138692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.138692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.180829 (E_RNA) where: Base-Base interactions energy: -565.628 where: short stacking energy: -229.228 Base-Backbone interact. energy: -0.162 local terms energy: -259.391306 where: bonds (distance) C4'-P energy: -51.557 bonds (distance) P-C4' energy: -53.099 flat angles C4'-P-C4' energy: -62.194 flat angles P-C4'-P energy: -34.648 tors. eta vs tors. theta energy: -57.893 Dist. restrs. and SS energy: 2.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -765.217036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.217036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.954535 (E_RNA) where: Base-Base interactions energy: -521.980 where: short stacking energy: -196.158 Base-Backbone interact. energy: 0.786 local terms energy: -247.760261 where: bonds (distance) C4'-P energy: -55.712 bonds (distance) P-C4' energy: -41.184 flat angles C4'-P-C4' energy: -52.007 flat angles P-C4'-P energy: -46.011 tors. eta vs tors. theta energy: -52.845 Dist. restrs. and SS energy: 3.737 (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: 10 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -785.555417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.555417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.061427 (E_RNA) where: Base-Base interactions energy: -530.705 where: short stacking energy: -210.287 Base-Backbone interact. energy: -0.887 local terms energy: -255.468990 where: bonds (distance) C4'-P energy: -48.004 bonds (distance) P-C4' energy: -53.993 flat angles C4'-P-C4' energy: -62.538 flat angles P-C4'-P energy: -30.318 tors. eta vs tors. theta energy: -60.617 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -1104.283551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.283551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.230878 (E_RNA) where: Base-Base interactions energy: -756.616 where: short stacking energy: -310.603 Base-Backbone interact. energy: -0.858 local terms energy: -347.756934 where: bonds (distance) C4'-P energy: -58.055 bonds (distance) P-C4' energy: -59.907 flat angles C4'-P-C4' energy: -76.614 flat angles P-C4'-P energy: -57.032 tors. eta vs tors. theta energy: -96.150 Dist. restrs. and SS energy: 0.947 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -1110.014946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.014946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1110.291552 (E_RNA) where: Base-Base interactions energy: -762.374 where: short stacking energy: -318.591 Base-Backbone interact. energy: -0.650 local terms energy: -347.267249 where: bonds (distance) C4'-P energy: -62.409 bonds (distance) P-C4' energy: -65.203 flat angles C4'-P-C4' energy: -71.675 flat angles P-C4'-P energy: -54.142 tors. eta vs tors. theta energy: -93.838 Dist. restrs. and SS energy: 0.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -1027.677023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.677023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.845370 (E_RNA) where: Base-Base interactions energy: -703.369 where: short stacking energy: -296.452 Base-Backbone interact. energy: -0.670 local terms energy: -323.806563 where: bonds (distance) C4'-P energy: -59.999 bonds (distance) P-C4' energy: -60.983 flat angles C4'-P-C4' energy: -71.497 flat angles P-C4'-P energy: -42.220 tors. eta vs tors. theta energy: -89.109 Dist. restrs. and SS energy: 0.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -1002.009990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.009990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.715439 (E_RNA) where: Base-Base interactions energy: -698.307 where: short stacking energy: -279.838 Base-Backbone interact. energy: 0.600 local terms energy: -306.008640 where: bonds (distance) C4'-P energy: -56.572 bonds (distance) P-C4' energy: -54.658 flat angles C4'-P-C4' energy: -65.292 flat angles P-C4'-P energy: -42.539 tors. eta vs tors. theta energy: -86.948 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -981.004488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -981.004488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -982.830132 (E_RNA) where: Base-Base interactions energy: -674.858 where: short stacking energy: -266.443 Base-Backbone interact. energy: -2.012 local terms energy: -305.960242 where: bonds (distance) C4'-P energy: -49.696 bonds (distance) P-C4' energy: -58.049 flat angles C4'-P-C4' energy: -68.074 flat angles P-C4'-P energy: -41.613 tors. eta vs tors. theta energy: -88.528 Dist. restrs. and SS energy: 1.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -930.070156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.070156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.824713 (E_RNA) where: Base-Base interactions energy: -624.631 where: short stacking energy: -239.831 Base-Backbone interact. energy: -0.435 local terms energy: -305.758607 where: bonds (distance) C4'-P energy: -61.286 bonds (distance) P-C4' energy: -58.578 flat angles C4'-P-C4' energy: -70.628 flat angles P-C4'-P energy: -42.492 tors. eta vs tors. theta energy: -72.775 Dist. restrs. and SS energy: 0.755 (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: 6 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -813.127062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.127062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.987106 (E_RNA) where: Base-Base interactions energy: -544.481 where: short stacking energy: -220.712 Base-Backbone interact. energy: -2.006 local terms energy: -267.500350 where: bonds (distance) C4'-P energy: -55.273 bonds (distance) P-C4' energy: -58.665 flat angles C4'-P-C4' energy: -53.301 flat angles P-C4'-P energy: -38.175 tors. eta vs tors. theta energy: -62.086 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -793.418065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.418065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.927847 (E_RNA) where: Base-Base interactions energy: -554.610 where: short stacking energy: -216.911 Base-Backbone interact. energy: 1.845 local terms energy: -242.163660 where: bonds (distance) C4'-P energy: -44.282 bonds (distance) P-C4' energy: -48.369 flat angles C4'-P-C4' energy: -54.979 flat angles P-C4'-P energy: -34.302 tors. eta vs tors. theta energy: -60.232 Dist. restrs. and SS energy: 1.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -745.110045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.110045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.794153 (E_RNA) where: Base-Base interactions energy: -509.821 where: short stacking energy: -200.835 Base-Backbone interact. energy: 7.088 local terms energy: -243.061484 where: bonds (distance) C4'-P energy: -38.258 bonds (distance) P-C4' energy: -56.250 flat angles C4'-P-C4' energy: -51.564 flat angles P-C4'-P energy: -38.679 tors. eta vs tors. theta energy: -58.310 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -757.131439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.131439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.227897 (E_RNA) where: Base-Base interactions energy: -523.908 where: short stacking energy: -215.127 Base-Backbone interact. energy: -0.280 local terms energy: -234.039447 where: bonds (distance) C4'-P energy: -60.020 bonds (distance) P-C4' energy: -40.045 flat angles C4'-P-C4' energy: -41.195 flat angles P-C4'-P energy: -39.107 tors. eta vs tors. theta energy: -53.672 Dist. restrs. and SS energy: 1.096 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -1101.587886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.587886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.351033 (E_RNA) where: Base-Base interactions energy: -761.138 where: short stacking energy: -321.267 Base-Backbone interact. energy: -1.184 local terms energy: -341.029250 where: bonds (distance) C4'-P energy: -63.741 bonds (distance) P-C4' energy: -62.970 flat angles C4'-P-C4' energy: -72.382 flat angles P-C4'-P energy: -44.904 tors. eta vs tors. theta energy: -97.033 Dist. restrs. and SS energy: 1.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -1121.189695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.189695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.870041 (E_RNA) where: Base-Base interactions energy: -777.824 where: short stacking energy: -318.558 Base-Backbone interact. energy: -0.549 local terms energy: -343.496322 where: bonds (distance) C4'-P energy: -65.830 bonds (distance) P-C4' energy: -54.899 flat angles C4'-P-C4' energy: -73.771 flat angles P-C4'-P energy: -47.812 tors. eta vs tors. theta energy: -101.185 Dist. restrs. and SS energy: 0.680 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -1026.049288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.049288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.899290 (E_RNA) where: Base-Base interactions energy: -713.205 where: short stacking energy: -294.521 Base-Backbone interact. energy: -0.425 local terms energy: -313.269377 where: bonds (distance) C4'-P energy: -58.108 bonds (distance) P-C4' energy: -52.016 flat angles C4'-P-C4' energy: -65.889 flat angles P-C4'-P energy: -50.810 tors. eta vs tors. theta energy: -86.446 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -1004.801633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.801633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.298722 (E_RNA) where: Base-Base interactions energy: -693.544 where: short stacking energy: -291.926 Base-Backbone interact. energy: -0.488 local terms energy: -311.266792 where: bonds (distance) C4'-P energy: -66.540 bonds (distance) P-C4' energy: -64.894 flat angles C4'-P-C4' energy: -58.690 flat angles P-C4'-P energy: -39.331 tors. eta vs tors. theta energy: -81.812 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -1017.231521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.231521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.535260 (E_RNA) where: Base-Base interactions energy: -682.937 where: short stacking energy: -283.551 Base-Backbone interact. energy: -1.536 local terms energy: -334.063108 where: bonds (distance) C4'-P energy: -56.820 bonds (distance) P-C4' energy: -65.254 flat angles C4'-P-C4' energy: -67.507 flat angles P-C4'-P energy: -52.184 tors. eta vs tors. theta energy: -92.298 Dist. restrs. and SS energy: 1.304 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -876.452713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.452713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.036634 (E_RNA) where: Base-Base interactions energy: -601.753 where: short stacking energy: -237.383 Base-Backbone interact. energy: 4.838 local terms energy: -280.120918 where: bonds (distance) C4'-P energy: -63.910 bonds (distance) P-C4' energy: -54.946 flat angles C4'-P-C4' energy: -53.705 flat angles P-C4'-P energy: -39.627 tors. eta vs tors. theta energy: -67.933 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -865.917172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.917172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.086960 (E_RNA) where: Base-Base interactions energy: -594.743 where: short stacking energy: -236.471 Base-Backbone interact. energy: 0.241 local terms energy: -272.584832 where: bonds (distance) C4'-P energy: -48.178 bonds (distance) P-C4' energy: -60.519 flat angles C4'-P-C4' energy: -56.815 flat angles P-C4'-P energy: -39.601 tors. eta vs tors. theta energy: -67.471 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -799.420816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.420816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.272444 (E_RNA) where: Base-Base interactions energy: -539.942 where: short stacking energy: -225.325 Base-Backbone interact. energy: -1.212 local terms energy: -259.118344 where: bonds (distance) C4'-P energy: -60.338 bonds (distance) P-C4' energy: -53.750 flat angles C4'-P-C4' energy: -47.047 flat angles P-C4'-P energy: -34.176 tors. eta vs tors. theta energy: -63.807 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -783.001211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.001211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.783617 (E_RNA) where: Base-Base interactions energy: -530.199 where: short stacking energy: -214.455 Base-Backbone interact. energy: 0.829 local terms energy: -254.413784 where: bonds (distance) C4'-P energy: -53.624 bonds (distance) P-C4' energy: -45.937 flat angles C4'-P-C4' energy: -55.585 flat angles P-C4'-P energy: -42.337 tors. eta vs tors. theta energy: -56.932 Dist. restrs. and SS energy: 0.782 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -721.311914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.311914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.911064 (E_RNA) where: Base-Base interactions energy: -492.754 where: short stacking energy: -201.426 Base-Backbone interact. energy: -1.110 local terms energy: -230.047076 where: bonds (distance) C4'-P energy: -43.154 bonds (distance) P-C4' energy: -46.143 flat angles C4'-P-C4' energy: -61.300 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -53.073 Dist. restrs. and SS energy: 2.599 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -1100.646003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.646003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.565574 (E_RNA) where: Base-Base interactions energy: -758.130 where: short stacking energy: -323.214 Base-Backbone interact. energy: -2.273 local terms energy: -341.161978 where: bonds (distance) C4'-P energy: -62.680 bonds (distance) P-C4' energy: -61.872 flat angles C4'-P-C4' energy: -63.052 flat angles P-C4'-P energy: -53.226 tors. eta vs tors. theta energy: -100.332 Dist. restrs. and SS energy: 0.920 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -1104.939376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.939376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.364513 (E_RNA) where: Base-Base interactions energy: -760.413 where: short stacking energy: -317.598 Base-Backbone interact. energy: -0.026 local terms energy: -344.925668 where: bonds (distance) C4'-P energy: -64.752 bonds (distance) P-C4' energy: -61.260 flat angles C4'-P-C4' energy: -73.049 flat angles P-C4'-P energy: -45.791 tors. eta vs tors. theta energy: -100.074 Dist. restrs. and SS energy: 0.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -1055.729515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.729515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.723728 (E_RNA) where: Base-Base interactions energy: -729.753 where: short stacking energy: -307.374 Base-Backbone interact. energy: -0.475 local terms energy: -326.496262 where: bonds (distance) C4'-P energy: -56.779 bonds (distance) P-C4' energy: -64.533 flat angles C4'-P-C4' energy: -61.912 flat angles P-C4'-P energy: -54.608 tors. eta vs tors. theta energy: -88.664 Dist. restrs. and SS energy: 0.994 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -1018.116628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.116628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.259901 (E_RNA) where: Base-Base interactions energy: -704.063 where: short stacking energy: -291.519 Base-Backbone interact. energy: -1.549 local terms energy: -313.648050 where: bonds (distance) C4'-P energy: -56.644 bonds (distance) P-C4' energy: -58.801 flat angles C4'-P-C4' energy: -58.400 flat angles P-C4'-P energy: -45.299 tors. eta vs tors. theta energy: -94.504 Dist. restrs. and SS energy: 1.143 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -977.920723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.920723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.893193 (E_RNA) where: Base-Base interactions energy: -667.041 where: short stacking energy: -264.541 Base-Backbone interact. energy: -1.100 local terms energy: -310.752627 where: bonds (distance) C4'-P energy: -57.366 bonds (distance) P-C4' energy: -60.472 flat angles C4'-P-C4' energy: -67.116 flat angles P-C4'-P energy: -44.383 tors. eta vs tors. theta energy: -81.415 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -900.155334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.155334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.995468 (E_RNA) where: Base-Base interactions energy: -622.639 where: short stacking energy: -252.410 Base-Backbone interact. energy: -1.286 local terms energy: -278.070629 where: bonds (distance) C4'-P energy: -41.230 bonds (distance) P-C4' energy: -56.657 flat angles C4'-P-C4' energy: -69.445 flat angles P-C4'-P energy: -39.038 tors. eta vs tors. theta energy: -71.700 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -897.250743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.250743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.408510 (E_RNA) where: Base-Base interactions energy: -635.961 where: short stacking energy: -265.143 Base-Backbone interact. energy: 1.704 local terms energy: -264.151663 where: bonds (distance) C4'-P energy: -42.853 bonds (distance) P-C4' energy: -54.696 flat angles C4'-P-C4' energy: -52.876 flat angles P-C4'-P energy: -38.570 tors. eta vs tors. theta energy: -75.157 Dist. restrs. and SS energy: 1.158 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -805.282001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.282001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.911138 (E_RNA) where: Base-Base interactions energy: -552.254 where: short stacking energy: -222.226 Base-Backbone interact. energy: -0.694 local terms energy: -252.963429 where: bonds (distance) C4'-P energy: -47.832 bonds (distance) P-C4' energy: -41.993 flat angles C4'-P-C4' energy: -66.670 flat angles P-C4'-P energy: -35.471 tors. eta vs tors. theta energy: -60.997 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -796.940998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.940998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.282529 (E_RNA) where: Base-Base interactions energy: -538.170 where: short stacking energy: -232.794 Base-Backbone interact. energy: 2.107 local terms energy: -262.219319 where: bonds (distance) C4'-P energy: -57.938 bonds (distance) P-C4' energy: -41.229 flat angles C4'-P-C4' energy: -66.450 flat angles P-C4'-P energy: -35.715 tors. eta vs tors. theta energy: -60.888 Dist. restrs. and SS energy: 1.342 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -728.590888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.590888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.759324 (E_RNA) where: Base-Base interactions energy: -499.024 where: short stacking energy: -201.930 Base-Backbone interact. energy: 0.375 local terms energy: -232.110518 where: bonds (distance) C4'-P energy: -36.511 bonds (distance) P-C4' energy: -58.196 flat angles C4'-P-C4' energy: -51.256 flat angles P-C4'-P energy: -32.925 tors. eta vs tors. theta energy: -53.223 Dist. restrs. and SS energy: 2.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -1144.483651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.483651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.930540 (E_RNA) where: Base-Base interactions energy: -792.283 where: short stacking energy: -320.990 Base-Backbone interact. energy: -0.899 local terms energy: -351.748152 where: bonds (distance) C4'-P energy: -61.546 bonds (distance) P-C4' energy: -62.082 flat angles C4'-P-C4' energy: -76.716 flat angles P-C4'-P energy: -50.645 tors. eta vs tors. theta energy: -100.760 Dist. restrs. and SS energy: 0.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -1053.783575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.783575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.113499 (E_RNA) where: Base-Base interactions energy: -715.840 where: short stacking energy: -286.341 Base-Backbone interact. energy: -0.877 local terms energy: -338.395909 where: bonds (distance) C4'-P energy: -67.531 bonds (distance) P-C4' energy: -62.842 flat angles C4'-P-C4' energy: -67.960 flat angles P-C4'-P energy: -50.598 tors. eta vs tors. theta energy: -89.465 Dist. restrs. and SS energy: 1.330 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -1047.484075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.484075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.738893 (E_RNA) where: Base-Base interactions energy: -718.428 where: short stacking energy: -291.652 Base-Backbone interact. energy: 0.919 local terms energy: -331.229269 where: bonds (distance) C4'-P energy: -69.516 bonds (distance) P-C4' energy: -71.678 flat angles C4'-P-C4' energy: -62.403 flat angles P-C4'-P energy: -38.186 tors. eta vs tors. theta energy: -89.446 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -992.987049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.987049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -994.707973 (E_RNA) where: Base-Base interactions energy: -678.057 where: short stacking energy: -289.936 Base-Backbone interact. energy: -1.615 local terms energy: -315.036472 where: bonds (distance) C4'-P energy: -63.109 bonds (distance) P-C4' energy: -60.871 flat angles C4'-P-C4' energy: -58.918 flat angles P-C4'-P energy: -42.359 tors. eta vs tors. theta energy: -89.780 Dist. restrs. and SS energy: 1.721 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -916.021629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.021629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.030847 (E_RNA) where: Base-Base interactions energy: -622.391 where: short stacking energy: -264.012 Base-Backbone interact. energy: -0.058 local terms energy: -294.581758 where: bonds (distance) C4'-P energy: -51.602 bonds (distance) P-C4' energy: -57.999 flat angles C4'-P-C4' energy: -64.885 flat angles P-C4'-P energy: -39.334 tors. eta vs tors. theta energy: -80.762 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -915.774054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.774054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.078905 (E_RNA) where: Base-Base interactions energy: -628.808 where: short stacking energy: -254.078 Base-Backbone interact. energy: 0.401 local terms energy: -288.672077 where: bonds (distance) C4'-P energy: -55.184 bonds (distance) P-C4' energy: -59.773 flat angles C4'-P-C4' energy: -61.074 flat angles P-C4'-P energy: -37.137 tors. eta vs tors. theta energy: -75.505 Dist. restrs. and SS energy: 1.305 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -856.605707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.605707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -857.678424 (E_RNA) where: Base-Base interactions energy: -567.229 where: short stacking energy: -234.179 Base-Backbone interact. energy: -0.967 local terms energy: -289.481782 where: bonds (distance) C4'-P energy: -57.856 bonds (distance) P-C4' energy: -51.674 flat angles C4'-P-C4' energy: -54.998 flat angles P-C4'-P energy: -41.050 tors. eta vs tors. theta energy: -83.903 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -797.381154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.381154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.251112 (E_RNA) where: Base-Base interactions energy: -566.655 where: short stacking energy: -228.329 Base-Backbone interact. energy: -0.054 local terms energy: -231.542789 where: bonds (distance) C4'-P energy: -42.024 bonds (distance) P-C4' energy: -46.426 flat angles C4'-P-C4' energy: -55.360 flat angles P-C4'-P energy: -31.845 tors. eta vs tors. theta energy: -55.888 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -764.466225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.466225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.855378 (E_RNA) where: Base-Base interactions energy: -503.472 where: short stacking energy: -209.254 Base-Backbone interact. energy: -0.818 local terms energy: -262.564784 where: bonds (distance) C4'-P energy: -50.966 bonds (distance) P-C4' energy: -58.536 flat angles C4'-P-C4' energy: -62.571 flat angles P-C4'-P energy: -36.743 tors. eta vs tors. theta energy: -53.748 Dist. restrs. and SS energy: 2.389 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -719.386196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.386196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.319129 (E_RNA) where: Base-Base interactions energy: -503.512 where: short stacking energy: -207.668 Base-Backbone interact. energy: -1.090 local terms energy: -216.716492 where: bonds (distance) C4'-P energy: -44.355 bonds (distance) P-C4' energy: -48.114 flat angles C4'-P-C4' energy: -44.974 flat angles P-C4'-P energy: -31.074 tors. eta vs tors. theta energy: -48.200 Dist. restrs. and SS energy: 1.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -1137.731293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.731293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.221692 (E_RNA) where: Base-Base interactions energy: -788.098 where: short stacking energy: -324.728 Base-Backbone interact. energy: -2.949 local terms energy: -347.174021 where: bonds (distance) C4'-P energy: -68.507 bonds (distance) P-C4' energy: -67.520 flat angles C4'-P-C4' energy: -68.564 flat angles P-C4'-P energy: -38.241 tors. eta vs tors. theta energy: -104.342 Dist. restrs. and SS energy: 0.490 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -1049.704542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.704542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.276960 (E_RNA) where: Base-Base interactions energy: -724.814 where: short stacking energy: -297.918 Base-Backbone interact. energy: -0.658 local terms energy: -324.805684 where: bonds (distance) C4'-P energy: -51.946 bonds (distance) P-C4' energy: -64.997 flat angles C4'-P-C4' energy: -62.575 flat angles P-C4'-P energy: -50.151 tors. eta vs tors. theta energy: -95.137 Dist. restrs. and SS energy: 0.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -1042.216287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.216287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.098822 (E_RNA) where: Base-Base interactions energy: -706.184 where: short stacking energy: -305.697 Base-Backbone interact. energy: -0.546 local terms energy: -337.368478 where: bonds (distance) C4'-P energy: -58.892 bonds (distance) P-C4' energy: -67.031 flat angles C4'-P-C4' energy: -68.625 flat angles P-C4'-P energy: -46.584 tors. eta vs tors. theta energy: -96.237 Dist. restrs. and SS energy: 1.883 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -1028.391697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1028.391697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.948514 (E_RNA) where: Base-Base interactions energy: -707.712 where: short stacking energy: -284.617 Base-Backbone interact. energy: -1.391 local terms energy: -321.845510 where: bonds (distance) C4'-P energy: -55.198 bonds (distance) P-C4' energy: -64.041 flat angles C4'-P-C4' energy: -73.726 flat angles P-C4'-P energy: -43.445 tors. eta vs tors. theta energy: -85.436 Dist. restrs. and SS energy: 2.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -913.284917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.284917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -914.396496 (E_RNA) where: Base-Base interactions energy: -631.523 where: short stacking energy: -273.615 Base-Backbone interact. energy: -0.901 local terms energy: -281.972893 where: bonds (distance) C4'-P energy: -39.588 bonds (distance) P-C4' energy: -59.426 flat angles C4'-P-C4' energy: -57.518 flat angles P-C4'-P energy: -46.537 tors. eta vs tors. theta energy: -78.904 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -919.736978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.736978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.389024 (E_RNA) where: Base-Base interactions energy: -626.032 where: short stacking energy: -260.401 Base-Backbone interact. energy: -0.577 local terms energy: -293.779565 where: bonds (distance) C4'-P energy: -57.063 bonds (distance) P-C4' energy: -58.131 flat angles C4'-P-C4' energy: -64.009 flat angles P-C4'-P energy: -37.170 tors. eta vs tors. theta energy: -77.407 Dist. restrs. and SS energy: 0.652 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -871.091501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.091501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.557155 (E_RNA) where: Base-Base interactions energy: -602.827 where: short stacking energy: -242.658 Base-Backbone interact. energy: -1.218 local terms energy: -267.512532 where: bonds (distance) C4'-P energy: -49.760 bonds (distance) P-C4' energy: -60.844 flat angles C4'-P-C4' energy: -52.778 flat angles P-C4'-P energy: -42.066 tors. eta vs tors. theta energy: -62.065 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -801.849047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.849047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.812544 (E_RNA) where: Base-Base interactions energy: -535.178 where: short stacking energy: -218.392 Base-Backbone interact. energy: -2.307 local terms energy: -265.328003 where: bonds (distance) C4'-P energy: -56.162 bonds (distance) P-C4' energy: -58.401 flat angles C4'-P-C4' energy: -59.313 flat angles P-C4'-P energy: -39.715 tors. eta vs tors. theta energy: -51.737 Dist. restrs. and SS energy: 0.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -750.792951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.792951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.338033 (E_RNA) where: Base-Base interactions energy: -513.950 where: short stacking energy: -199.141 Base-Backbone interact. energy: -1.073 local terms energy: -236.314805 where: bonds (distance) C4'-P energy: -45.387 bonds (distance) P-C4' energy: -59.932 flat angles C4'-P-C4' energy: -56.281 flat angles P-C4'-P energy: -31.867 tors. eta vs tors. theta energy: -42.849 Dist. restrs. and SS energy: 0.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -720.535169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.535169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.788232 (E_RNA) where: Base-Base interactions energy: -493.803 where: short stacking energy: -190.360 Base-Backbone interact. energy: -0.740 local terms energy: -227.245716 where: bonds (distance) C4'-P energy: -55.753 bonds (distance) P-C4' energy: -47.876 flat angles C4'-P-C4' energy: -52.065 flat angles P-C4'-P energy: -24.984 tors. eta vs tors. theta energy: -46.568 Dist. restrs. and SS energy: 1.253 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -1142.839043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.839043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.728198 (E_RNA) where: Base-Base interactions energy: -796.781 where: short stacking energy: -327.901 Base-Backbone interact. energy: -0.295 local terms energy: -346.652031 where: bonds (distance) C4'-P energy: -54.558 bonds (distance) P-C4' energy: -56.621 flat angles C4'-P-C4' energy: -71.341 flat angles P-C4'-P energy: -52.885 tors. eta vs tors. theta energy: -111.248 Dist. restrs. and SS energy: 0.889 (S_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: -1066.459865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.459865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.415448 (E_RNA) where: Base-Base interactions energy: -739.335 where: short stacking energy: -302.302 Base-Backbone interact. energy: -0.185 local terms energy: -327.895337 where: bonds (distance) C4'-P energy: -47.014 bonds (distance) P-C4' energy: -66.534 flat angles C4'-P-C4' energy: -72.108 flat angles P-C4'-P energy: -50.123 tors. eta vs tors. theta energy: -92.116 Dist. restrs. and SS energy: 0.956 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -1055.571146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.571146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.219482 (E_RNA) where: Base-Base interactions energy: -718.065 where: short stacking energy: -306.681 Base-Backbone interact. energy: -2.855 local terms energy: -335.299097 where: bonds (distance) C4'-P energy: -60.716 bonds (distance) P-C4' energy: -59.467 flat angles C4'-P-C4' energy: -72.177 flat angles P-C4'-P energy: -46.596 tors. eta vs tors. theta energy: -96.342 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -1001.386142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.386142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.793327 (E_RNA) where: Base-Base interactions energy: -701.570 where: short stacking energy: -289.270 Base-Backbone interact. energy: -1.258 local terms energy: -299.965091 where: bonds (distance) C4'-P energy: -44.348 bonds (distance) P-C4' energy: -63.694 flat angles C4'-P-C4' energy: -69.669 flat angles P-C4'-P energy: -42.064 tors. eta vs tors. theta energy: -80.190 Dist. restrs. and SS energy: 1.407 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -967.827713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.827713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.411681 (E_RNA) where: Base-Base interactions energy: -670.877 where: short stacking energy: -272.398 Base-Backbone interact. energy: 1.347 local terms energy: -298.881602 where: bonds (distance) C4'-P energy: -50.829 bonds (distance) P-C4' energy: -64.508 flat angles C4'-P-C4' energy: -61.053 flat angles P-C4'-P energy: -40.506 tors. eta vs tors. theta energy: -81.984 Dist. restrs. and SS energy: 0.584 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -915.247888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.247888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.714222 (E_RNA) where: Base-Base interactions energy: -619.196 where: short stacking energy: -247.107 Base-Backbone interact. energy: -0.756 local terms energy: -295.762025 where: bonds (distance) C4'-P energy: -50.132 bonds (distance) P-C4' energy: -61.130 flat angles C4'-P-C4' energy: -68.376 flat angles P-C4'-P energy: -37.695 tors. eta vs tors. theta energy: -78.430 Dist. restrs. and SS energy: 0.466 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -891.040336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -891.040336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -891.666068 (E_RNA) where: Base-Base interactions energy: -625.313 where: short stacking energy: -255.205 Base-Backbone interact. energy: 0.165 local terms energy: -266.518218 where: bonds (distance) C4'-P energy: -51.003 bonds (distance) P-C4' energy: -43.010 flat angles C4'-P-C4' energy: -55.503 flat angles P-C4'-P energy: -46.696 tors. eta vs tors. theta energy: -70.308 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -828.929107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.929107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.918781 (E_RNA) where: Base-Base interactions energy: -573.497 where: short stacking energy: -226.030 Base-Backbone interact. energy: -0.980 local terms energy: -256.441655 where: bonds (distance) C4'-P energy: -52.425 bonds (distance) P-C4' energy: -51.587 flat angles C4'-P-C4' energy: -55.666 flat angles P-C4'-P energy: -38.059 tors. eta vs tors. theta energy: -58.704 Dist. restrs. and SS energy: 1.990 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -747.137832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.137832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.437721 (E_RNA) where: Base-Base interactions energy: -522.305 where: short stacking energy: -208.715 Base-Backbone interact. energy: 0.423 local terms energy: -226.556543 where: bonds (distance) C4'-P energy: -48.396 bonds (distance) P-C4' energy: -52.087 flat angles C4'-P-C4' energy: -46.175 flat angles P-C4'-P energy: -26.857 tors. eta vs tors. theta energy: -53.041 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 416 Temperature: 1.350000 Total energy: -718.107215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.107215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.606892 (E_RNA) where: Base-Base interactions energy: -503.625 where: short stacking energy: -191.016 Base-Backbone interact. energy: -2.114 local terms energy: -212.867372 where: bonds (distance) C4'-P energy: -36.656 bonds (distance) P-C4' energy: -60.334 flat angles C4'-P-C4' energy: -52.451 flat angles P-C4'-P energy: -24.307 tors. eta vs tors. theta energy: -39.120 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -1152.096960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.096960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.895342 (E_RNA) where: Base-Base interactions energy: -803.238 where: short stacking energy: -347.438 Base-Backbone interact. energy: -0.651 local terms energy: -349.006073 where: bonds (distance) C4'-P energy: -58.687 bonds (distance) P-C4' energy: -55.088 flat angles C4'-P-C4' energy: -77.651 flat angles P-C4'-P energy: -52.341 tors. eta vs tors. theta energy: -105.239 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -1066.557454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.557454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.597274 (E_RNA) where: Base-Base interactions energy: -729.556 where: short stacking energy: -319.243 Base-Backbone interact. energy: -0.682 local terms energy: -337.359342 where: bonds (distance) C4'-P energy: -62.823 bonds (distance) P-C4' energy: -63.779 flat angles C4'-P-C4' energy: -65.335 flat angles P-C4'-P energy: -42.999 tors. eta vs tors. theta energy: -102.423 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -1029.022496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1029.022496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.751145 (E_RNA) where: Base-Base interactions energy: -707.891 where: short stacking energy: -303.100 Base-Backbone interact. energy: -1.701 local terms energy: -321.159215 where: bonds (distance) C4'-P energy: -57.883 bonds (distance) P-C4' energy: -60.738 flat angles C4'-P-C4' energy: -68.391 flat angles P-C4'-P energy: -42.208 tors. eta vs tors. theta energy: -91.939 Dist. restrs. and SS energy: 1.729 (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: 4 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -994.708354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.708354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.405727 (E_RNA) where: Base-Base interactions energy: -676.484 where: short stacking energy: -272.324 Base-Backbone interact. energy: -1.292 local terms energy: -317.629856 where: bonds (distance) C4'-P energy: -61.260 bonds (distance) P-C4' energy: -59.769 flat angles C4'-P-C4' energy: -71.866 flat angles P-C4'-P energy: -45.265 tors. eta vs tors. theta energy: -79.470 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 417 Temperature: 1.100000 Total energy: -986.851087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.851087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.870184 (E_RNA) where: Base-Base interactions energy: -681.582 where: short stacking energy: -273.322 Base-Backbone interact. energy: -0.933 local terms energy: -306.354741 where: bonds (distance) C4'-P energy: -55.484 bonds (distance) P-C4' energy: -62.709 flat angles C4'-P-C4' energy: -63.339 flat angles P-C4'-P energy: -33.298 tors. eta vs tors. theta energy: -91.524 Dist. restrs. and SS energy: 2.019 (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: 417 Temperature: 1.150000 Total energy: -960.393987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -960.393987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.690930 (E_RNA) where: Base-Base interactions energy: -658.672 where: short stacking energy: -281.988 Base-Backbone interact. energy: -2.238 local terms energy: -301.781277 where: bonds (distance) C4'-P energy: -55.570 bonds (distance) P-C4' energy: -59.647 flat angles C4'-P-C4' energy: -57.596 flat angles P-C4'-P energy: -35.049 tors. eta vs tors. theta energy: -93.919 Dist. restrs. and SS energy: 2.297 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -878.931790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.931790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.612888 (E_RNA) where: Base-Base interactions energy: -593.566 where: short stacking energy: -229.372 Base-Backbone interact. energy: -0.782 local terms energy: -286.264529 where: bonds (distance) C4'-P energy: -55.506 bonds (distance) P-C4' energy: -61.809 flat angles C4'-P-C4' energy: -61.309 flat angles P-C4'-P energy: -43.553 tors. eta vs tors. theta energy: -64.086 Dist. restrs. and SS energy: 1.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -819.657294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.657294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.553439 (E_RNA) where: Base-Base interactions energy: -550.695 where: short stacking energy: -214.741 Base-Backbone interact. energy: -0.552 local terms energy: -270.305904 where: bonds (distance) C4'-P energy: -44.952 bonds (distance) P-C4' energy: -63.573 flat angles C4'-P-C4' energy: -65.391 flat angles P-C4'-P energy: -35.518 tors. eta vs tors. theta energy: -60.872 Dist. restrs. and SS energy: 1.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -800.527736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.527736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.253014 (E_RNA) where: Base-Base interactions energy: -533.479 where: short stacking energy: -218.615 Base-Backbone interact. energy: 0.153 local terms energy: -269.926678 where: bonds (distance) C4'-P energy: -55.178 bonds (distance) P-C4' energy: -58.022 flat angles C4'-P-C4' energy: -62.852 flat angles P-C4'-P energy: -38.829 tors. eta vs tors. theta energy: -55.045 Dist. restrs. and SS energy: 2.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -767.151306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.151306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.485221 (E_RNA) where: Base-Base interactions energy: -542.110 where: short stacking energy: -205.986 Base-Backbone interact. energy: -1.796 local terms energy: -224.578797 where: bonds (distance) C4'-P energy: -26.179 bonds (distance) P-C4' energy: -53.903 flat angles C4'-P-C4' energy: -55.238 flat angles P-C4'-P energy: -36.403 tors. eta vs tors. theta energy: -52.856 Dist. restrs. and SS energy: 1.334 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -1153.801318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1153.801318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.288434 (E_RNA) where: Base-Base interactions energy: -795.740 where: short stacking energy: -329.928 Base-Backbone interact. energy: -0.454 local terms energy: -358.093915 where: bonds (distance) C4'-P energy: -65.238 bonds (distance) P-C4' energy: -59.480 flat angles C4'-P-C4' energy: -78.524 flat angles P-C4'-P energy: -47.821 tors. eta vs tors. theta energy: -107.031 Dist. restrs. and SS energy: 0.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -1076.595472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.595472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.105083 (E_RNA) where: Base-Base interactions energy: -723.455 where: short stacking energy: -305.708 Base-Backbone interact. energy: -3.212 local terms energy: -350.438542 where: bonds (distance) C4'-P energy: -59.719 bonds (distance) P-C4' energy: -68.098 flat angles C4'-P-C4' energy: -67.107 flat angles P-C4'-P energy: -52.656 tors. eta vs tors. theta energy: -102.859 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -1018.237844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.237844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.011738 (E_RNA) where: Base-Base interactions energy: -714.768 where: short stacking energy: -302.647 Base-Backbone interact. energy: -0.626 local terms energy: -303.617329 where: bonds (distance) C4'-P energy: -47.190 bonds (distance) P-C4' energy: -49.855 flat angles C4'-P-C4' energy: -71.528 flat angles P-C4'-P energy: -45.679 tors. eta vs tors. theta energy: -89.367 Dist. restrs. and SS energy: 0.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -1020.348006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.348006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.314064 (E_RNA) where: Base-Base interactions energy: -695.647 where: short stacking energy: -295.714 Base-Backbone interact. energy: -1.852 local terms energy: -323.814837 where: bonds (distance) C4'-P energy: -55.770 bonds (distance) P-C4' energy: -55.027 flat angles C4'-P-C4' energy: -72.412 flat angles P-C4'-P energy: -44.751 tors. eta vs tors. theta energy: -95.855 Dist. restrs. and SS energy: 0.966 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -1012.210323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.210323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.783193 (E_RNA) where: Base-Base interactions energy: -710.791 where: short stacking energy: -305.132 Base-Backbone interact. energy: -0.397 local terms energy: -301.595202 where: bonds (distance) C4'-P energy: -50.615 bonds (distance) P-C4' energy: -56.623 flat angles C4'-P-C4' energy: -66.022 flat angles P-C4'-P energy: -41.413 tors. eta vs tors. theta energy: -86.923 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -922.563672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -922.563672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.574472 (E_RNA) where: Base-Base interactions energy: -634.710 where: short stacking energy: -256.776 Base-Backbone interact. energy: -0.589 local terms energy: -288.275462 where: bonds (distance) C4'-P energy: -50.437 bonds (distance) P-C4' energy: -52.619 flat angles C4'-P-C4' energy: -62.474 flat angles P-C4'-P energy: -38.054 tors. eta vs tors. theta energy: -84.692 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -861.625560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.625560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.037005 (E_RNA) where: Base-Base interactions energy: -600.515 where: short stacking energy: -234.582 Base-Backbone interact. energy: -0.359 local terms energy: -262.162917 where: bonds (distance) C4'-P energy: -48.277 bonds (distance) P-C4' energy: -52.478 flat angles C4'-P-C4' energy: -64.373 flat angles P-C4'-P energy: -27.438 tors. eta vs tors. theta energy: -69.597 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -786.913700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.913700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.816654 (E_RNA) where: Base-Base interactions energy: -533.595 where: short stacking energy: -218.025 Base-Backbone interact. energy: -1.797 local terms energy: -253.424269 where: bonds (distance) C4'-P energy: -57.384 bonds (distance) P-C4' energy: -48.335 flat angles C4'-P-C4' energy: -56.134 flat angles P-C4'-P energy: -30.928 tors. eta vs tors. theta energy: -60.643 Dist. restrs. and SS energy: 1.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -808.915653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.915653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.432476 (E_RNA) where: Base-Base interactions energy: -567.197 where: short stacking energy: -219.295 Base-Backbone interact. energy: 4.511 local terms energy: -246.746269 where: bonds (distance) C4'-P energy: -44.097 bonds (distance) P-C4' energy: -37.761 flat angles C4'-P-C4' energy: -56.933 flat angles P-C4'-P energy: -49.415 tors. eta vs tors. theta energy: -58.540 Dist. restrs. and SS energy: 0.517 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -737.310296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.310296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.229281 (E_RNA) where: Base-Base interactions energy: -486.703 where: short stacking energy: -184.774 Base-Backbone interact. energy: -0.828 local terms energy: -250.698785 where: bonds (distance) C4'-P energy: -59.454 bonds (distance) P-C4' energy: -43.100 flat angles C4'-P-C4' energy: -67.946 flat angles P-C4'-P energy: -29.603 tors. eta vs tors. theta energy: -50.596 Dist. restrs. and SS energy: 0.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -1156.034422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1156.034422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1157.112217 (E_RNA) where: Base-Base interactions energy: -805.578 where: short stacking energy: -332.255 Base-Backbone interact. energy: 0.815 local terms energy: -352.349178 where: bonds (distance) C4'-P energy: -56.388 bonds (distance) P-C4' energy: -64.396 flat angles C4'-P-C4' energy: -72.554 flat angles P-C4'-P energy: -50.743 tors. eta vs tors. theta energy: -108.268 Dist. restrs. and SS energy: 1.078 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -1096.197337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1096.197337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.678690 (E_RNA) where: Base-Base interactions energy: -749.168 where: short stacking energy: -314.823 Base-Backbone interact. energy: -3.392 local terms energy: -345.119483 where: bonds (distance) C4'-P energy: -65.092 bonds (distance) P-C4' energy: -61.389 flat angles C4'-P-C4' energy: -75.598 flat angles P-C4'-P energy: -46.205 tors. eta vs tors. theta energy: -96.836 Dist. restrs. and SS energy: 1.481 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -1021.588651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.588651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.220814 (E_RNA) where: Base-Base interactions energy: -689.893 where: short stacking energy: -286.942 Base-Backbone interact. energy: -1.221 local terms energy: -332.107089 where: bonds (distance) C4'-P energy: -69.277 bonds (distance) P-C4' energy: -61.240 flat angles C4'-P-C4' energy: -63.623 flat angles P-C4'-P energy: -47.296 tors. eta vs tors. theta energy: -90.672 Dist. restrs. and SS energy: 1.632 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -1041.599594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.599594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.186933 (E_RNA) where: Base-Base interactions energy: -701.744 where: short stacking energy: -307.700 Base-Backbone interact. energy: -0.460 local terms energy: -339.983436 where: bonds (distance) C4'-P energy: -62.580 bonds (distance) P-C4' energy: -67.279 flat angles C4'-P-C4' energy: -66.486 flat angles P-C4'-P energy: -52.855 tors. eta vs tors. theta energy: -90.784 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -938.738902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.738902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.123068 (E_RNA) where: Base-Base interactions energy: -641.708 where: short stacking energy: -281.243 Base-Backbone interact. energy: -0.264 local terms energy: -298.151354 where: bonds (distance) C4'-P energy: -51.470 bonds (distance) P-C4' energy: -54.061 flat angles C4'-P-C4' energy: -68.435 flat angles P-C4'-P energy: -42.171 tors. eta vs tors. theta energy: -82.014 Dist. restrs. and SS energy: 1.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -857.727591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.727591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.042758 (E_RNA) where: Base-Base interactions energy: -568.389 where: short stacking energy: -260.095 Base-Backbone interact. energy: 2.546 local terms energy: -293.199804 where: bonds (distance) C4'-P energy: -47.982 bonds (distance) P-C4' energy: -64.015 flat angles C4'-P-C4' energy: -60.573 flat angles P-C4'-P energy: -47.387 tors. eta vs tors. theta energy: -73.243 Dist. restrs. and SS energy: 1.315 (S_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: 419 Temperature: 1.200000 Total energy: -855.588543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.588543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.567086 (E_RNA) where: Base-Base interactions energy: -572.904 where: short stacking energy: -226.582 Base-Backbone interact. energy: -1.266 local terms energy: -282.397470 where: bonds (distance) C4'-P energy: -49.982 bonds (distance) P-C4' energy: -57.438 flat angles C4'-P-C4' energy: -61.741 flat angles P-C4'-P energy: -37.936 tors. eta vs tors. theta energy: -75.300 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -823.918239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.918239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.969359 (E_RNA) where: Base-Base interactions energy: -566.765 where: short stacking energy: -233.952 Base-Backbone interact. energy: 2.005 local terms energy: -260.209946 where: bonds (distance) C4'-P energy: -45.626 bonds (distance) P-C4' energy: -49.988 flat angles C4'-P-C4' energy: -68.227 flat angles P-C4'-P energy: -28.813 tors. eta vs tors. theta energy: -67.556 Dist. restrs. and SS energy: 1.051 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -811.934355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.934355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.981228 (E_RNA) where: Base-Base interactions energy: -530.766 where: short stacking energy: -208.601 Base-Backbone interact. energy: -0.070 local terms energy: -282.145225 where: bonds (distance) C4'-P energy: -58.570 bonds (distance) P-C4' energy: -55.714 flat angles C4'-P-C4' energy: -61.117 flat angles P-C4'-P energy: -47.284 tors. eta vs tors. theta energy: -59.460 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -753.722428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.722428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.986524 (E_RNA) where: Base-Base interactions energy: -520.187 where: short stacking energy: -208.716 Base-Backbone interact. energy: 0.519 local terms energy: -235.318781 where: bonds (distance) C4'-P energy: -41.428 bonds (distance) P-C4' energy: -48.133 flat angles C4'-P-C4' energy: -62.307 flat angles P-C4'-P energy: -41.355 tors. eta vs tors. theta energy: -42.096 Dist. restrs. and SS energy: 1.264 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -1093.813156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1093.813156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.854585 (E_RNA) where: Base-Base interactions energy: -744.293 where: short stacking energy: -304.540 Base-Backbone interact. energy: -2.233 local terms energy: -348.328753 where: bonds (distance) C4'-P energy: -65.721 bonds (distance) P-C4' energy: -64.161 flat angles C4'-P-C4' energy: -69.839 flat angles P-C4'-P energy: -52.908 tors. eta vs tors. theta energy: -95.699 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -1111.973590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.973590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.110561 (E_RNA) where: Base-Base interactions energy: -779.474 where: short stacking energy: -318.277 Base-Backbone interact. energy: -1.142 local terms energy: -332.494140 where: bonds (distance) C4'-P energy: -61.989 bonds (distance) P-C4' energy: -61.579 flat angles C4'-P-C4' energy: -65.463 flat angles P-C4'-P energy: -44.224 tors. eta vs tors. theta energy: -99.239 Dist. restrs. and SS energy: 1.137 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -1055.400951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.400951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.553835 (E_RNA) where: Base-Base interactions energy: -737.584 where: short stacking energy: -325.069 Base-Backbone interact. energy: -0.978 local terms energy: -317.991083 where: bonds (distance) C4'-P energy: -55.698 bonds (distance) P-C4' energy: -56.419 flat angles C4'-P-C4' energy: -69.307 flat angles P-C4'-P energy: -41.709 tors. eta vs tors. theta energy: -94.859 Dist. restrs. and SS energy: 1.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -1004.659718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.659718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.889221 (E_RNA) where: Base-Base interactions energy: -683.463 where: short stacking energy: -285.257 Base-Backbone interact. energy: -0.732 local terms energy: -322.694466 where: bonds (distance) C4'-P energy: -64.066 bonds (distance) P-C4' energy: -49.844 flat angles C4'-P-C4' energy: -71.902 flat angles P-C4'-P energy: -45.274 tors. eta vs tors. theta energy: -91.609 Dist. restrs. and SS energy: 2.230 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -938.495920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.495920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.206782 (E_RNA) where: Base-Base interactions energy: -655.319 where: short stacking energy: -296.353 Base-Backbone interact. energy: -0.473 local terms energy: -283.414459 where: bonds (distance) C4'-P energy: -60.110 bonds (distance) P-C4' energy: -45.020 flat angles C4'-P-C4' energy: -62.757 flat angles P-C4'-P energy: -32.238 tors. eta vs tors. theta energy: -83.289 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -903.987352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.987352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.122066 (E_RNA) where: Base-Base interactions energy: -603.849 where: short stacking energy: -255.598 Base-Backbone interact. energy: 0.465 local terms energy: -301.737505 where: bonds (distance) C4'-P energy: -56.289 bonds (distance) P-C4' energy: -69.369 flat angles C4'-P-C4' energy: -59.428 flat angles P-C4'-P energy: -42.561 tors. eta vs tors. theta energy: -74.091 Dist. restrs. and SS energy: 1.135 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -827.095929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.095929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.895668 (E_RNA) where: Base-Base interactions energy: -544.756 where: short stacking energy: -218.105 Base-Backbone interact. energy: -3.105 local terms energy: -280.035199 where: bonds (distance) C4'-P energy: -58.047 bonds (distance) P-C4' energy: -60.933 flat angles C4'-P-C4' energy: -59.683 flat angles P-C4'-P energy: -43.797 tors. eta vs tors. theta energy: -57.576 Dist. restrs. and SS energy: 0.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -828.756645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.756645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.702165 (E_RNA) where: Base-Base interactions energy: -559.100 where: short stacking energy: -236.825 Base-Backbone interact. energy: -0.304 local terms energy: -270.297184 where: bonds (distance) C4'-P energy: -49.562 bonds (distance) P-C4' energy: -55.298 flat angles C4'-P-C4' energy: -59.849 flat angles P-C4'-P energy: -36.371 tors. eta vs tors. theta energy: -69.216 Dist. restrs. and SS energy: 0.946 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -801.448180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.448180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.816970 (E_RNA) where: Base-Base interactions energy: -533.297 where: short stacking energy: -219.568 Base-Backbone interact. energy: -0.011 local terms energy: -269.508813 where: bonds (distance) C4'-P energy: -60.458 bonds (distance) P-C4' energy: -49.062 flat angles C4'-P-C4' energy: -61.093 flat angles P-C4'-P energy: -38.530 tors. eta vs tors. theta energy: -60.366 Dist. restrs. and SS energy: 1.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -752.519225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.519225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.221844 (E_RNA) where: Base-Base interactions energy: -510.826 where: short stacking energy: -206.471 Base-Backbone interact. energy: 0.314 local terms energy: -242.710483 where: bonds (distance) C4'-P energy: -50.479 bonds (distance) P-C4' energy: -45.679 flat angles C4'-P-C4' energy: -58.733 flat angles P-C4'-P energy: -38.792 tors. eta vs tors. theta energy: -49.028 Dist. restrs. and SS energy: 0.703 (S_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: 421 Temperature: 0.900000 Total energy: -1088.112085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.112085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.982689 (E_RNA) where: Base-Base interactions energy: -747.535 where: short stacking energy: -319.516 Base-Backbone interact. energy: -1.096 local terms energy: -340.351528 where: bonds (distance) C4'-P energy: -54.665 bonds (distance) P-C4' energy: -67.625 flat angles C4'-P-C4' energy: -65.648 flat angles P-C4'-P energy: -53.755 tors. eta vs tors. theta energy: -98.658 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -1103.372794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1103.372794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1104.743804 (E_RNA) where: Base-Base interactions energy: -776.713 where: short stacking energy: -318.054 Base-Backbone interact. energy: -1.477 local terms energy: -326.553542 where: bonds (distance) C4'-P energy: -52.681 bonds (distance) P-C4' energy: -60.483 flat angles C4'-P-C4' energy: -74.976 flat angles P-C4'-P energy: -40.483 tors. eta vs tors. theta energy: -97.930 Dist. restrs. and SS energy: 1.371 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -1030.647977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1030.647977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1030.961765 (E_RNA) where: Base-Base interactions energy: -707.783 where: short stacking energy: -307.664 Base-Backbone interact. energy: 1.862 local terms energy: -325.041245 where: bonds (distance) C4'-P energy: -58.023 bonds (distance) P-C4' energy: -60.416 flat angles C4'-P-C4' energy: -64.996 flat angles P-C4'-P energy: -48.036 tors. eta vs tors. theta energy: -93.570 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -976.128112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -976.128112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -977.350763 (E_RNA) where: Base-Base interactions energy: -666.684 where: short stacking energy: -275.018 Base-Backbone interact. energy: 4.198 local terms energy: -314.864700 where: bonds (distance) C4'-P energy: -61.493 bonds (distance) P-C4' energy: -60.805 flat angles C4'-P-C4' energy: -64.689 flat angles P-C4'-P energy: -42.268 tors. eta vs tors. theta energy: -85.611 Dist. restrs. and SS energy: 1.223 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -935.913538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.913538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.015903 (E_RNA) where: Base-Base interactions energy: -626.641 where: short stacking energy: -267.594 Base-Backbone interact. energy: -0.427 local terms energy: -309.948323 where: bonds (distance) C4'-P energy: -58.969 bonds (distance) P-C4' energy: -53.672 flat angles C4'-P-C4' energy: -70.722 flat angles P-C4'-P energy: -42.200 tors. eta vs tors. theta energy: -84.385 Dist. restrs. and SS energy: 1.102 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -918.579149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.579149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.162518 (E_RNA) where: Base-Base interactions energy: -614.285 where: short stacking energy: -263.529 Base-Backbone interact. energy: 0.474 local terms energy: -305.351264 where: bonds (distance) C4'-P energy: -51.598 bonds (distance) P-C4' energy: -49.274 flat angles C4'-P-C4' energy: -71.292 flat angles P-C4'-P energy: -49.618 tors. eta vs tors. theta energy: -83.569 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -867.350239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.350239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -868.334839 (E_RNA) where: Base-Base interactions energy: -584.877 where: short stacking energy: -222.337 Base-Backbone interact. energy: -0.318 local terms energy: -283.140562 where: bonds (distance) C4'-P energy: -63.101 bonds (distance) P-C4' energy: -58.598 flat angles C4'-P-C4' energy: -52.917 flat angles P-C4'-P energy: -43.700 tors. eta vs tors. theta energy: -64.823 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -813.251516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.251516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.146390 (E_RNA) where: Base-Base interactions energy: -561.577 where: short stacking energy: -232.176 Base-Backbone interact. energy: -1.989 local terms energy: -250.580144 where: bonds (distance) C4'-P energy: -42.096 bonds (distance) P-C4' energy: -57.784 flat angles C4'-P-C4' energy: -51.118 flat angles P-C4'-P energy: -34.229 tors. eta vs tors. theta energy: -65.353 Dist. restrs. and SS energy: 0.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -793.419838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.419838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.065691 (E_RNA) where: Base-Base interactions energy: -553.965 where: short stacking energy: -221.191 Base-Backbone interact. energy: -1.424 local terms energy: -238.676432 where: bonds (distance) C4'-P energy: -38.560 bonds (distance) P-C4' energy: -54.467 flat angles C4'-P-C4' energy: -51.527 flat angles P-C4'-P energy: -38.133 tors. eta vs tors. theta energy: -55.989 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -733.606134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.606134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.759047 (E_RNA) where: Base-Base interactions energy: -484.642 where: short stacking energy: -200.403 Base-Backbone interact. energy: -2.243 local terms energy: -248.874286 where: bonds (distance) C4'-P energy: -49.823 bonds (distance) P-C4' energy: -53.183 flat angles C4'-P-C4' energy: -59.589 flat angles P-C4'-P energy: -30.440 tors. eta vs tors. theta energy: -55.839 Dist. restrs. and SS energy: 2.153 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -1137.660952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.660952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.333196 (E_RNA) where: Base-Base interactions energy: -793.588 where: short stacking energy: -329.351 Base-Backbone interact. energy: -0.843 local terms energy: -343.901818 where: bonds (distance) C4'-P energy: -59.629 bonds (distance) P-C4' energy: -51.760 flat angles C4'-P-C4' energy: -79.863 flat angles P-C4'-P energy: -55.537 tors. eta vs tors. theta energy: -97.112 Dist. restrs. and SS energy: 0.672 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -1066.516552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.516552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.805610 (E_RNA) where: Base-Base interactions energy: -726.083 where: short stacking energy: -306.462 Base-Backbone interact. energy: -0.384 local terms energy: -340.337825 where: bonds (distance) C4'-P energy: -60.316 bonds (distance) P-C4' energy: -63.917 flat angles C4'-P-C4' energy: -74.539 flat angles P-C4'-P energy: -48.433 tors. eta vs tors. theta energy: -93.133 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -1055.142730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.142730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.080995 (E_RNA) where: Base-Base interactions energy: -726.604 where: short stacking energy: -297.540 Base-Backbone interact. energy: 2.224 local terms energy: -331.700727 where: bonds (distance) C4'-P energy: -46.468 bonds (distance) P-C4' energy: -63.506 flat angles C4'-P-C4' energy: -76.512 flat angles P-C4'-P energy: -55.567 tors. eta vs tors. theta energy: -89.647 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -979.045899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -979.045899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.954609 (E_RNA) where: Base-Base interactions energy: -650.563 where: short stacking energy: -293.188 Base-Backbone interact. energy: -1.426 local terms energy: -328.965633 where: bonds (distance) C4'-P energy: -68.897 bonds (distance) P-C4' energy: -65.343 flat angles C4'-P-C4' energy: -66.198 flat angles P-C4'-P energy: -43.979 tors. eta vs tors. theta energy: -84.549 Dist. restrs. and SS energy: 1.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -939.836175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.836175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.873541 (E_RNA) where: Base-Base interactions energy: -624.650 where: short stacking energy: -267.825 Base-Backbone interact. energy: 0.262 local terms energy: -316.484810 where: bonds (distance) C4'-P energy: -64.479 bonds (distance) P-C4' energy: -63.986 flat angles C4'-P-C4' energy: -67.559 flat angles P-C4'-P energy: -46.575 tors. eta vs tors. theta energy: -73.886 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -935.165153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.165153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.056124 (E_RNA) where: Base-Base interactions energy: -621.099 where: short stacking energy: -256.170 Base-Backbone interact. energy: -1.555 local terms energy: -313.401926 where: bonds (distance) C4'-P energy: -48.733 bonds (distance) P-C4' energy: -65.783 flat angles C4'-P-C4' energy: -75.233 flat angles P-C4'-P energy: -34.413 tors. eta vs tors. theta energy: -89.239 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -887.836011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.836011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.171231 (E_RNA) where: Base-Base interactions energy: -613.510 where: short stacking energy: -243.281 Base-Backbone interact. energy: 0.070 local terms energy: -275.731020 where: bonds (distance) C4'-P energy: -55.805 bonds (distance) P-C4' energy: -58.968 flat angles C4'-P-C4' energy: -55.669 flat angles P-C4'-P energy: -35.913 tors. eta vs tors. theta energy: -69.377 Dist. restrs. and SS energy: 1.335 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -837.712676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.712676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.439819 (E_RNA) where: Base-Base interactions energy: -586.316 where: short stacking energy: -240.404 Base-Backbone interact. energy: -0.367 local terms energy: -251.757167 where: bonds (distance) C4'-P energy: -46.119 bonds (distance) P-C4' energy: -56.896 flat angles C4'-P-C4' energy: -55.181 flat angles P-C4'-P energy: -33.819 tors. eta vs tors. theta energy: -59.744 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -768.403725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.403725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.320788 (E_RNA) where: Base-Base interactions energy: -499.887 where: short stacking energy: -198.047 Base-Backbone interact. energy: 1.636 local terms energy: -271.069084 where: bonds (distance) C4'-P energy: -50.119 bonds (distance) P-C4' energy: -51.525 flat angles C4'-P-C4' energy: -67.172 flat angles P-C4'-P energy: -42.147 tors. eta vs tors. theta energy: -60.106 Dist. restrs. and SS energy: 0.917 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -731.243161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.243161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.348468 (E_RNA) where: Base-Base interactions energy: -501.802 where: short stacking energy: -193.980 Base-Backbone interact. energy: -0.639 local terms energy: -230.907667 where: bonds (distance) C4'-P energy: -52.300 bonds (distance) P-C4' energy: -53.200 flat angles C4'-P-C4' energy: -49.814 flat angles P-C4'-P energy: -21.698 tors. eta vs tors. theta energy: -53.895 Dist. restrs. and SS energy: 2.105 (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: 3 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -1138.420485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.420485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.953721 (E_RNA) where: Base-Base interactions energy: -807.686 where: short stacking energy: -321.179 Base-Backbone interact. energy: -0.673 local terms energy: -330.594267 where: bonds (distance) C4'-P energy: -59.345 bonds (distance) P-C4' energy: -51.166 flat angles C4'-P-C4' energy: -74.421 flat angles P-C4'-P energy: -49.394 tors. eta vs tors. theta energy: -96.268 Dist. restrs. and SS energy: 0.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -1086.875287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.875287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.223713 (E_RNA) where: Base-Base interactions energy: -749.454 where: short stacking energy: -308.931 Base-Backbone interact. energy: -1.259 local terms energy: -337.511014 where: bonds (distance) C4'-P energy: -62.485 bonds (distance) P-C4' energy: -59.709 flat angles C4'-P-C4' energy: -70.862 flat angles P-C4'-P energy: -48.734 tors. eta vs tors. theta energy: -95.722 Dist. restrs. and SS energy: 1.348 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -1044.738695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.738695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.784375 (E_RNA) where: Base-Base interactions energy: -708.295 where: short stacking energy: -297.047 Base-Backbone interact. energy: 0.210 local terms energy: -338.698576 where: bonds (distance) C4'-P energy: -55.770 bonds (distance) P-C4' energy: -63.652 flat angles C4'-P-C4' energy: -73.192 flat angles P-C4'-P energy: -49.589 tors. eta vs tors. theta energy: -96.495 Dist. restrs. and SS energy: 2.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -969.719766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.719766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.647888 (E_RNA) where: Base-Base interactions energy: -653.864 where: short stacking energy: -252.805 Base-Backbone interact. energy: -0.137 local terms energy: -316.646473 where: bonds (distance) C4'-P energy: -59.924 bonds (distance) P-C4' energy: -60.004 flat angles C4'-P-C4' energy: -70.227 flat angles P-C4'-P energy: -44.052 tors. eta vs tors. theta energy: -82.439 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -931.086113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.086113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.126306 (E_RNA) where: Base-Base interactions energy: -640.664 where: short stacking energy: -264.967 Base-Backbone interact. energy: 1.162 local terms energy: -292.624189 where: bonds (distance) C4'-P energy: -50.408 bonds (distance) P-C4' energy: -52.761 flat angles C4'-P-C4' energy: -69.486 flat angles P-C4'-P energy: -40.038 tors. eta vs tors. theta energy: -79.931 Dist. restrs. and SS energy: 1.040 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -923.424111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.424111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.564369 (E_RNA) where: Base-Base interactions energy: -646.652 where: short stacking energy: -264.202 Base-Backbone interact. energy: 0.096 local terms energy: -278.008047 where: bonds (distance) C4'-P energy: -50.586 bonds (distance) P-C4' energy: -45.817 flat angles C4'-P-C4' energy: -60.538 flat angles P-C4'-P energy: -48.978 tors. eta vs tors. theta energy: -72.088 Dist. restrs. and SS energy: 1.140 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -878.813090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -878.813090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.658750 (E_RNA) where: Base-Base interactions energy: -608.512 where: short stacking energy: -252.459 Base-Backbone interact. energy: -0.350 local terms energy: -270.797097 where: bonds (distance) C4'-P energy: -47.619 bonds (distance) P-C4' energy: -50.500 flat angles C4'-P-C4' energy: -62.065 flat angles P-C4'-P energy: -40.216 tors. eta vs tors. theta energy: -70.398 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -796.415176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.415176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.816117 (E_RNA) where: Base-Base interactions energy: -544.333 where: short stacking energy: -208.361 Base-Backbone interact. energy: 2.656 local terms energy: -256.138210 where: bonds (distance) C4'-P energy: -44.939 bonds (distance) P-C4' energy: -55.092 flat angles C4'-P-C4' energy: -64.191 flat angles P-C4'-P energy: -36.412 tors. eta vs tors. theta energy: -55.505 Dist. restrs. and SS energy: 1.401 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -745.284379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.284379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.740734 (E_RNA) where: Base-Base interactions energy: -515.485 where: short stacking energy: -202.866 Base-Backbone interact. energy: -1.047 local terms energy: -232.209210 where: bonds (distance) C4'-P energy: -48.037 bonds (distance) P-C4' energy: -53.011 flat angles C4'-P-C4' energy: -55.041 flat angles P-C4'-P energy: -30.235 tors. eta vs tors. theta energy: -45.885 Dist. restrs. and SS energy: 3.456 (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: 6 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -768.846916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.846916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.579210 (E_RNA) where: Base-Base interactions energy: -519.937 where: short stacking energy: -198.505 Base-Backbone interact. energy: -0.041 local terms energy: -249.601744 where: bonds (distance) C4'-P energy: -38.184 bonds (distance) P-C4' energy: -56.227 flat angles C4'-P-C4' energy: -63.184 flat angles P-C4'-P energy: -43.612 tors. eta vs tors. theta energy: -48.395 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -1139.241160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.241160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.772061 (E_RNA) where: Base-Base interactions energy: -795.902 where: short stacking energy: -337.458 Base-Backbone interact. energy: -0.475 local terms energy: -343.394943 where: bonds (distance) C4'-P energy: -66.737 bonds (distance) P-C4' energy: -57.725 flat angles C4'-P-C4' energy: -63.586 flat angles P-C4'-P energy: -54.647 tors. eta vs tors. theta energy: -100.700 Dist. restrs. and SS energy: 0.531 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -1084.690985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.690985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.719207 (E_RNA) where: Base-Base interactions energy: -734.555 where: short stacking energy: -317.214 Base-Backbone interact. energy: -4.595 local terms energy: -346.569383 where: bonds (distance) C4'-P energy: -64.702 bonds (distance) P-C4' energy: -58.937 flat angles C4'-P-C4' energy: -74.152 flat angles P-C4'-P energy: -51.908 tors. eta vs tors. theta energy: -96.871 Dist. restrs. and SS energy: 1.028 (S_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: 424 Temperature: 1.000000 Total energy: -1037.476868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.476868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1039.117848 (E_RNA) where: Base-Base interactions energy: -725.996 where: short stacking energy: -304.160 Base-Backbone interact. energy: -2.487 local terms energy: -310.634505 where: bonds (distance) C4'-P energy: -57.798 bonds (distance) P-C4' energy: -50.557 flat angles C4'-P-C4' energy: -67.696 flat angles P-C4'-P energy: -46.163 tors. eta vs tors. theta energy: -88.421 Dist. restrs. and SS energy: 1.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -968.615685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -968.615685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -969.486566 (E_RNA) where: Base-Base interactions energy: -672.809 where: short stacking energy: -276.807 Base-Backbone interact. energy: -0.852 local terms energy: -295.825595 where: bonds (distance) C4'-P energy: -49.908 bonds (distance) P-C4' energy: -57.039 flat angles C4'-P-C4' energy: -60.829 flat angles P-C4'-P energy: -47.387 tors. eta vs tors. theta energy: -80.663 Dist. restrs. and SS energy: 0.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -962.730075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.730075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.926493 (E_RNA) where: Base-Base interactions energy: -654.369 where: short stacking energy: -260.040 Base-Backbone interact. energy: -1.278 local terms energy: -309.279240 where: bonds (distance) C4'-P energy: -67.683 bonds (distance) P-C4' energy: -52.487 flat angles C4'-P-C4' energy: -69.667 flat angles P-C4'-P energy: -42.790 tors. eta vs tors. theta energy: -76.653 Dist. restrs. and SS energy: 2.196 (S_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: 424 Temperature: 1.150000 Total energy: -923.735251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.735251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.801551 (E_RNA) where: Base-Base interactions energy: -630.957 where: short stacking energy: -250.897 Base-Backbone interact. energy: -0.454 local terms energy: -293.390817 where: bonds (distance) C4'-P energy: -53.191 bonds (distance) P-C4' energy: -61.736 flat angles C4'-P-C4' energy: -60.557 flat angles P-C4'-P energy: -40.185 tors. eta vs tors. theta energy: -77.722 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -862.691876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.691876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.109885 (E_RNA) where: Base-Base interactions energy: -604.895 where: short stacking energy: -265.038 Base-Backbone interact. energy: -0.721 local terms energy: -257.494154 where: bonds (distance) C4'-P energy: -46.703 bonds (distance) P-C4' energy: -56.436 flat angles C4'-P-C4' energy: -52.311 flat angles P-C4'-P energy: -29.678 tors. eta vs tors. theta energy: -72.367 Dist. restrs. and SS energy: 0.418 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -801.344311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.344311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.282754 (E_RNA) where: Base-Base interactions energy: -540.348 where: short stacking energy: -222.060 Base-Backbone interact. energy: -0.711 local terms energy: -262.223944 where: bonds (distance) C4'-P energy: -53.502 bonds (distance) P-C4' energy: -61.770 flat angles C4'-P-C4' energy: -58.466 flat angles P-C4'-P energy: -34.925 tors. eta vs tors. theta energy: -53.561 Dist. restrs. and SS energy: 1.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -783.489926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.489926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.286514 (E_RNA) where: Base-Base interactions energy: -530.266 where: short stacking energy: -208.332 Base-Backbone interact. energy: -0.949 local terms energy: -254.070602 where: bonds (distance) C4'-P energy: -48.344 bonds (distance) P-C4' energy: -59.327 flat angles C4'-P-C4' energy: -58.976 flat angles P-C4'-P energy: -32.624 tors. eta vs tors. theta energy: -54.799 Dist. restrs. and SS energy: 1.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -708.238796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.238796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.148553 (E_RNA) where: Base-Base interactions energy: -491.919 where: short stacking energy: -191.353 Base-Backbone interact. energy: -0.911 local terms energy: -216.318952 where: bonds (distance) C4'-P energy: -40.281 bonds (distance) P-C4' energy: -46.853 flat angles C4'-P-C4' energy: -52.692 flat angles P-C4'-P energy: -32.337 tors. eta vs tors. theta energy: -44.156 Dist. restrs. and SS energy: 0.910 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -1158.127689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1158.127689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1158.890676 (E_RNA) where: Base-Base interactions energy: -803.434 where: short stacking energy: -344.364 Base-Backbone interact. energy: -2.137 local terms energy: -353.319755 where: bonds (distance) C4'-P energy: -63.979 bonds (distance) P-C4' energy: -65.686 flat angles C4'-P-C4' energy: -74.797 flat angles P-C4'-P energy: -50.114 tors. eta vs tors. theta energy: -98.744 Dist. restrs. and SS energy: 0.763 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -1075.280799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.280799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.235878 (E_RNA) where: Base-Base interactions energy: -720.424 where: short stacking energy: -302.602 Base-Backbone interact. energy: -0.815 local terms energy: -354.996477 where: bonds (distance) C4'-P energy: -69.455 bonds (distance) P-C4' energy: -65.952 flat angles C4'-P-C4' energy: -71.111 flat angles P-C4'-P energy: -53.035 tors. eta vs tors. theta energy: -95.444 Dist. restrs. and SS energy: 0.955 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -1009.356114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.356114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.783696 (E_RNA) where: Base-Base interactions energy: -688.473 where: short stacking energy: -286.837 Base-Backbone interact. energy: 1.033 local terms energy: -323.343439 where: bonds (distance) C4'-P energy: -59.261 bonds (distance) P-C4' energy: -66.057 flat angles C4'-P-C4' energy: -68.296 flat angles P-C4'-P energy: -42.945 tors. eta vs tors. theta energy: -86.785 Dist. restrs. and SS energy: 1.428 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -953.960348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.960348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -955.420064 (E_RNA) where: Base-Base interactions energy: -652.627 where: short stacking energy: -270.850 Base-Backbone interact. energy: -0.080 local terms energy: -302.713104 where: bonds (distance) C4'-P energy: -56.284 bonds (distance) P-C4' energy: -55.625 flat angles C4'-P-C4' energy: -70.131 flat angles P-C4'-P energy: -48.447 tors. eta vs tors. theta energy: -72.226 Dist. restrs. and SS energy: 1.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -931.541778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.541778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.415444 (E_RNA) where: Base-Base interactions energy: -637.196 where: short stacking energy: -259.051 Base-Backbone interact. energy: -1.430 local terms energy: -293.789056 where: bonds (distance) C4'-P energy: -59.477 bonds (distance) P-C4' energy: -52.858 flat angles C4'-P-C4' energy: -60.137 flat angles P-C4'-P energy: -40.000 tors. eta vs tors. theta energy: -81.316 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -915.178831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.178831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.971473 (E_RNA) where: Base-Base interactions energy: -629.079 where: short stacking energy: -248.211 Base-Backbone interact. energy: -2.475 local terms energy: -284.418139 where: bonds (distance) C4'-P energy: -48.045 bonds (distance) P-C4' energy: -65.114 flat angles C4'-P-C4' energy: -63.081 flat angles P-C4'-P energy: -33.920 tors. eta vs tors. theta energy: -74.258 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -887.002343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.002343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.854056 (E_RNA) where: Base-Base interactions energy: -617.053 where: short stacking energy: -233.272 Base-Backbone interact. energy: -0.516 local terms energy: -271.285000 where: bonds (distance) C4'-P energy: -55.370 bonds (distance) P-C4' energy: -50.788 flat angles C4'-P-C4' energy: -47.945 flat angles P-C4'-P energy: -43.078 tors. eta vs tors. theta energy: -74.105 Dist. restrs. and SS energy: 1.852 (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: 425 Temperature: 1.250000 Total energy: -800.626227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.626227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.476068 (E_RNA) where: Base-Base interactions energy: -538.710 where: short stacking energy: -206.392 Base-Backbone interact. energy: -0.338 local terms energy: -262.428079 where: bonds (distance) C4'-P energy: -57.244 bonds (distance) P-C4' energy: -53.869 flat angles C4'-P-C4' energy: -53.306 flat angles P-C4'-P energy: -42.594 tors. eta vs tors. theta energy: -55.415 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -769.809113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.809113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.438105 (E_RNA) where: Base-Base interactions energy: -532.426 where: short stacking energy: -214.441 Base-Backbone interact. energy: -1.248 local terms energy: -236.764884 where: bonds (distance) C4'-P energy: -43.314 bonds (distance) P-C4' energy: -43.511 flat angles C4'-P-C4' energy: -56.980 flat angles P-C4'-P energy: -30.029 tors. eta vs tors. theta energy: -62.931 Dist. restrs. and SS energy: 0.629 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -745.106465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.106465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.279801 (E_RNA) where: Base-Base interactions energy: -509.243 where: short stacking energy: -204.370 Base-Backbone interact. energy: -0.563 local terms energy: -236.473702 where: bonds (distance) C4'-P energy: -44.939 bonds (distance) P-C4' energy: -48.012 flat angles C4'-P-C4' energy: -46.427 flat angles P-C4'-P energy: -33.062 tors. eta vs tors. theta energy: -64.033 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -1148.633832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.633832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1149.365734 (E_RNA) where: Base-Base interactions energy: -785.267 where: short stacking energy: -336.752 Base-Backbone interact. energy: -1.315 local terms energy: -362.784329 where: bonds (distance) C4'-P energy: -66.373 bonds (distance) P-C4' energy: -64.496 flat angles C4'-P-C4' energy: -77.045 flat angles P-C4'-P energy: -48.511 tors. eta vs tors. theta energy: -106.359 Dist. restrs. and SS energy: 0.732 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -1060.359395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.359395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.289774 (E_RNA) where: Base-Base interactions energy: -725.678 where: short stacking energy: -296.183 Base-Backbone interact. energy: 1.970 local terms energy: -339.581574 where: bonds (distance) C4'-P energy: -59.108 bonds (distance) P-C4' energy: -72.574 flat angles C4'-P-C4' energy: -71.734 flat angles P-C4'-P energy: -45.361 tors. eta vs tors. theta energy: -90.804 Dist. restrs. and SS energy: 2.930 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -989.170373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -989.170373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.197457 (E_RNA) where: Base-Base interactions energy: -676.225 where: short stacking energy: -277.506 Base-Backbone interact. energy: -0.566 local terms energy: -314.406042 where: bonds (distance) C4'-P energy: -65.342 bonds (distance) P-C4' energy: -61.193 flat angles C4'-P-C4' energy: -70.909 flat angles P-C4'-P energy: -43.503 tors. eta vs tors. theta energy: -73.459 Dist. restrs. and SS energy: 2.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -1000.635726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1000.635726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1001.950279 (E_RNA) where: Base-Base interactions energy: -693.253 where: short stacking energy: -278.748 Base-Backbone interact. energy: 0.370 local terms energy: -309.066961 where: bonds (distance) C4'-P energy: -57.255 bonds (distance) P-C4' energy: -54.477 flat angles C4'-P-C4' energy: -66.676 flat angles P-C4'-P energy: -40.354 tors. eta vs tors. theta energy: -90.306 Dist. restrs. and SS energy: 1.315 (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: 2 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -941.826229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.826229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.791718 (E_RNA) where: Base-Base interactions energy: -640.040 where: short stacking energy: -269.217 Base-Backbone interact. energy: -1.365 local terms energy: -301.386660 where: bonds (distance) C4'-P energy: -55.020 bonds (distance) P-C4' energy: -63.722 flat angles C4'-P-C4' energy: -59.814 flat angles P-C4'-P energy: -39.726 tors. eta vs tors. theta energy: -83.104 Dist. restrs. and SS energy: 0.965 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -931.785077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.785077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.455518 (E_RNA) where: Base-Base interactions energy: -639.853 where: short stacking energy: -267.976 Base-Backbone interact. energy: 1.530 local terms energy: -294.132557 where: bonds (distance) C4'-P energy: -51.683 bonds (distance) P-C4' energy: -63.643 flat angles C4'-P-C4' energy: -61.206 flat angles P-C4'-P energy: -43.151 tors. eta vs tors. theta energy: -74.449 Dist. restrs. and SS energy: 0.670 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -859.480166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.480166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.491064 (E_RNA) where: Base-Base interactions energy: -583.122 where: short stacking energy: -231.002 Base-Backbone interact. energy: 1.098 local terms energy: -278.466365 where: bonds (distance) C4'-P energy: -56.468 bonds (distance) P-C4' energy: -53.366 flat angles C4'-P-C4' energy: -56.737 flat angles P-C4'-P energy: -39.266 tors. eta vs tors. theta energy: -72.629 Dist. restrs. and SS energy: 1.011 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -786.059458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.059458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.341465 (E_RNA) where: Base-Base interactions energy: -512.228 where: short stacking energy: -188.255 Base-Backbone interact. energy: 0.336 local terms energy: -275.449656 where: bonds (distance) C4'-P energy: -57.350 bonds (distance) P-C4' energy: -65.579 flat angles C4'-P-C4' energy: -65.998 flat angles P-C4'-P energy: -41.053 tors. eta vs tors. theta energy: -45.469 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -796.444295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.444295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.055224 (E_RNA) where: Base-Base interactions energy: -543.902 where: short stacking energy: -212.684 Base-Backbone interact. energy: -1.025 local terms energy: -252.128450 where: bonds (distance) C4'-P energy: -46.649 bonds (distance) P-C4' energy: -45.067 flat angles C4'-P-C4' energy: -50.984 flat angles P-C4'-P energy: -37.872 tors. eta vs tors. theta energy: -71.556 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -718.027722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.027722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.424987 (E_RNA) where: Base-Base interactions energy: -488.552 where: short stacking energy: -199.714 Base-Backbone interact. energy: -2.302 local terms energy: -228.570953 where: bonds (distance) C4'-P energy: -43.225 bonds (distance) P-C4' energy: -54.075 flat angles C4'-P-C4' energy: -58.434 flat angles P-C4'-P energy: -34.150 tors. eta vs tors. theta energy: -38.687 Dist. restrs. and SS energy: 1.397 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -1142.197982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.197982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.994993 (E_RNA) where: Base-Base interactions energy: -801.680 where: short stacking energy: -324.365 Base-Backbone interact. energy: -1.114 local terms energy: -341.200231 where: bonds (distance) C4'-P energy: -55.513 bonds (distance) P-C4' energy: -63.043 flat angles C4'-P-C4' energy: -76.130 flat angles P-C4'-P energy: -46.121 tors. eta vs tors. theta energy: -100.393 Dist. restrs. and SS energy: 1.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -1088.631920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.631920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.267125 (E_RNA) where: Base-Base interactions energy: -749.863 where: short stacking energy: -301.187 Base-Backbone interact. energy: -2.044 local terms energy: -337.360527 where: bonds (distance) C4'-P energy: -62.356 bonds (distance) P-C4' energy: -61.709 flat angles C4'-P-C4' energy: -75.324 flat angles P-C4'-P energy: -50.229 tors. eta vs tors. theta energy: -87.741 Dist. restrs. and SS energy: 0.635 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -994.350016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.350016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.137086 (E_RNA) where: Base-Base interactions energy: -687.572 where: short stacking energy: -279.164 Base-Backbone interact. energy: -2.152 local terms energy: -306.413222 where: bonds (distance) C4'-P energy: -58.269 bonds (distance) P-C4' energy: -61.730 flat angles C4'-P-C4' energy: -61.848 flat angles P-C4'-P energy: -46.360 tors. eta vs tors. theta energy: -78.206 Dist. restrs. and SS energy: 1.787 (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: 9 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -1019.168181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.168181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.832393 (E_RNA) where: Base-Base interactions energy: -703.224 where: short stacking energy: -307.368 Base-Backbone interact. energy: -2.174 local terms energy: -315.434647 where: bonds (distance) C4'-P energy: -57.389 bonds (distance) P-C4' energy: -53.636 flat angles C4'-P-C4' energy: -63.369 flat angles P-C4'-P energy: -46.570 tors. eta vs tors. theta energy: -94.470 Dist. restrs. and SS energy: 1.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -930.936219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.936219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.696894 (E_RNA) where: Base-Base interactions energy: -632.183 where: short stacking energy: -266.085 Base-Backbone interact. energy: 1.875 local terms energy: -301.389130 where: bonds (distance) C4'-P energy: -63.454 bonds (distance) P-C4' energy: -58.738 flat angles C4'-P-C4' energy: -62.344 flat angles P-C4'-P energy: -39.967 tors. eta vs tors. theta energy: -76.887 Dist. restrs. and SS energy: 0.761 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -915.674103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.674103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.485857 (E_RNA) where: Base-Base interactions energy: -628.279 where: short stacking energy: -268.523 Base-Backbone interact. energy: -1.444 local terms energy: -287.762087 where: bonds (distance) C4'-P energy: -56.366 bonds (distance) P-C4' energy: -49.670 flat angles C4'-P-C4' energy: -62.074 flat angles P-C4'-P energy: -39.156 tors. eta vs tors. theta energy: -80.496 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -854.879328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.879328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.750849 (E_RNA) where: Base-Base interactions energy: -570.275 where: short stacking energy: -229.137 Base-Backbone interact. energy: 3.374 local terms energy: -288.850146 where: bonds (distance) C4'-P energy: -50.830 bonds (distance) P-C4' energy: -61.327 flat angles C4'-P-C4' energy: -59.946 flat angles P-C4'-P energy: -42.819 tors. eta vs tors. theta energy: -73.927 Dist. restrs. and SS energy: 0.872 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -801.399872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.399872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.096596 (E_RNA) where: Base-Base interactions energy: -555.361 where: short stacking energy: -212.427 Base-Backbone interact. energy: -1.725 local terms energy: -245.010389 where: bonds (distance) C4'-P energy: -49.629 bonds (distance) P-C4' energy: -49.046 flat angles C4'-P-C4' energy: -56.118 flat angles P-C4'-P energy: -37.884 tors. eta vs tors. theta energy: -52.332 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -822.826038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.826038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.218112 (E_RNA) where: Base-Base interactions energy: -560.674 where: short stacking energy: -221.512 Base-Backbone interact. energy: -1.326 local terms energy: -262.218225 where: bonds (distance) C4'-P energy: -56.337 bonds (distance) P-C4' energy: -42.409 flat angles C4'-P-C4' energy: -64.667 flat angles P-C4'-P energy: -36.184 tors. eta vs tors. theta energy: -62.622 Dist. restrs. and SS energy: 1.392 (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: 5 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -719.248400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.248400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.745243 (E_RNA) where: Base-Base interactions energy: -491.115 where: short stacking energy: -194.917 Base-Backbone interact. energy: -0.326 local terms energy: -230.303693 where: bonds (distance) C4'-P energy: -41.904 bonds (distance) P-C4' energy: -52.344 flat angles C4'-P-C4' energy: -49.324 flat angles P-C4'-P energy: -38.239 tors. eta vs tors. theta energy: -48.493 Dist. restrs. and SS energy: 2.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -1140.376002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1140.376002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.891302 (E_RNA) where: Base-Base interactions energy: -775.827 where: short stacking energy: -317.611 Base-Backbone interact. energy: -2.440 local terms energy: -362.624748 where: bonds (distance) C4'-P energy: -62.929 bonds (distance) P-C4' energy: -72.286 flat angles C4'-P-C4' energy: -73.837 flat angles P-C4'-P energy: -53.157 tors. eta vs tors. theta energy: -100.416 Dist. restrs. and SS energy: 0.515 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -1077.181277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.181277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.328770 (E_RNA) where: Base-Base interactions energy: -756.667 where: short stacking energy: -325.893 Base-Backbone interact. energy: 4.112 local terms energy: -325.773502 where: bonds (distance) C4'-P energy: -42.245 bonds (distance) P-C4' energy: -67.790 flat angles C4'-P-C4' energy: -69.381 flat angles P-C4'-P energy: -49.553 tors. eta vs tors. theta energy: -96.805 Dist. restrs. and SS energy: 1.147 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -1019.120641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1019.120641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.164451 (E_RNA) where: Base-Base interactions energy: -709.562 where: short stacking energy: -301.606 Base-Backbone interact. energy: -0.140 local terms energy: -310.462604 where: bonds (distance) C4'-P energy: -63.452 bonds (distance) P-C4' energy: -53.752 flat angles C4'-P-C4' energy: -70.221 flat angles P-C4'-P energy: -32.131 tors. eta vs tors. theta energy: -90.908 Dist. restrs. and SS energy: 1.044 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -1015.497179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.497179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.575804 (E_RNA) where: Base-Base interactions energy: -694.177 where: short stacking energy: -306.065 Base-Backbone interact. energy: -2.393 local terms energy: -320.005623 where: bonds (distance) C4'-P energy: -47.839 bonds (distance) P-C4' energy: -60.738 flat angles C4'-P-C4' energy: -73.916 flat angles P-C4'-P energy: -39.192 tors. eta vs tors. theta energy: -98.321 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -939.694849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -939.694849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.079248 (E_RNA) where: Base-Base interactions energy: -630.827 where: short stacking energy: -266.942 Base-Backbone interact. energy: 0.059 local terms energy: -309.311165 where: bonds (distance) C4'-P energy: -58.768 bonds (distance) P-C4' energy: -53.742 flat angles C4'-P-C4' energy: -70.765 flat angles P-C4'-P energy: -45.720 tors. eta vs tors. theta energy: -80.316 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -898.458424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.458424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.984109 (E_RNA) where: Base-Base interactions energy: -609.848 where: short stacking energy: -244.773 Base-Backbone interact. energy: -0.840 local terms energy: -288.295391 where: bonds (distance) C4'-P energy: -53.266 bonds (distance) P-C4' energy: -56.024 flat angles C4'-P-C4' energy: -62.239 flat angles P-C4'-P energy: -46.792 tors. eta vs tors. theta energy: -69.973 Dist. restrs. and SS energy: 0.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -885.677505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.677505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.188099 (E_RNA) where: Base-Base interactions energy: -617.834 where: short stacking energy: -259.638 Base-Backbone interact. energy: 0.000 local terms energy: -269.354803 where: bonds (distance) C4'-P energy: -33.541 bonds (distance) P-C4' energy: -59.451 flat angles C4'-P-C4' energy: -61.514 flat angles P-C4'-P energy: -29.113 tors. eta vs tors. theta energy: -85.737 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -788.916589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.916589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.958977 (E_RNA) where: Base-Base interactions energy: -527.622 where: short stacking energy: -209.394 Base-Backbone interact. energy: -0.830 local terms energy: -261.507114 where: bonds (distance) C4'-P energy: -54.302 bonds (distance) P-C4' energy: -57.719 flat angles C4'-P-C4' energy: -54.962 flat angles P-C4'-P energy: -31.339 tors. eta vs tors. theta energy: -63.184 Dist. restrs. and SS energy: 1.042 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -783.464904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.464904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.738832 (E_RNA) where: Base-Base interactions energy: -512.510 where: short stacking energy: -190.751 Base-Backbone interact. energy: -1.743 local terms energy: -269.485174 where: bonds (distance) C4'-P energy: -63.001 bonds (distance) P-C4' energy: -56.906 flat angles C4'-P-C4' energy: -63.170 flat angles P-C4'-P energy: -31.649 tors. eta vs tors. theta energy: -54.759 Dist. restrs. and SS energy: 0.274 (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: 5 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -733.570383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.570383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.848001 (E_RNA) where: Base-Base interactions energy: -497.747 where: short stacking energy: -202.594 Base-Backbone interact. energy: 3.381 local terms energy: -240.481363 where: bonds (distance) C4'-P energy: -51.242 bonds (distance) P-C4' energy: -46.949 flat angles C4'-P-C4' energy: -45.835 flat angles P-C4'-P energy: -47.989 tors. eta vs tors. theta energy: -48.467 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -1104.607268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1104.607268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.316340 (E_RNA) where: Base-Base interactions energy: -781.609 where: short stacking energy: -320.968 Base-Backbone interact. energy: 0.170 local terms energy: -323.877786 where: bonds (distance) C4'-P energy: -60.854 bonds (distance) P-C4' energy: -57.579 flat angles C4'-P-C4' energy: -72.913 flat angles P-C4'-P energy: -44.275 tors. eta vs tors. theta energy: -88.257 Dist. restrs. and SS energy: 0.709 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -1067.725361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.725361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.656380 (E_RNA) where: Base-Base interactions energy: -744.985 where: short stacking energy: -301.083 Base-Backbone interact. energy: -3.097 local terms energy: -320.573973 where: bonds (distance) C4'-P energy: -63.399 bonds (distance) P-C4' energy: -52.486 flat angles C4'-P-C4' energy: -64.121 flat angles P-C4'-P energy: -49.985 tors. eta vs tors. theta energy: -90.583 Dist. restrs. and SS energy: 0.931 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -1034.070438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.070438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.917616 (E_RNA) where: Base-Base interactions energy: -689.702 where: short stacking energy: -277.775 Base-Backbone interact. energy: 0.824 local terms energy: -347.040113 where: bonds (distance) C4'-P energy: -67.982 bonds (distance) P-C4' energy: -59.190 flat angles C4'-P-C4' energy: -74.404 flat angles P-C4'-P energy: -56.434 tors. eta vs tors. theta energy: -89.030 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -1034.253550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1034.253550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1035.801356 (E_RNA) where: Base-Base interactions energy: -713.803 where: short stacking energy: -290.962 Base-Backbone interact. energy: -0.434 local terms energy: -321.564701 where: bonds (distance) C4'-P energy: -62.551 bonds (distance) P-C4' energy: -55.491 flat angles C4'-P-C4' energy: -67.328 flat angles P-C4'-P energy: -45.456 tors. eta vs tors. theta energy: -90.739 Dist. restrs. and SS energy: 1.548 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -918.705533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -918.705533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -920.572400 (E_RNA) where: Base-Base interactions energy: -609.426 where: short stacking energy: -255.263 Base-Backbone interact. energy: -0.599 local terms energy: -310.547412 where: bonds (distance) C4'-P energy: -58.206 bonds (distance) P-C4' energy: -61.293 flat angles C4'-P-C4' energy: -69.085 flat angles P-C4'-P energy: -48.142 tors. eta vs tors. theta energy: -73.822 Dist. restrs. and SS energy: 1.867 (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: 429 Temperature: 1.150000 Total energy: -882.989780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.989780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.202309 (E_RNA) where: Base-Base interactions energy: -595.615 where: short stacking energy: -248.385 Base-Backbone interact. energy: 0.100 local terms energy: -288.686875 where: bonds (distance) C4'-P energy: -52.964 bonds (distance) P-C4' energy: -54.188 flat angles C4'-P-C4' energy: -66.786 flat angles P-C4'-P energy: -44.903 tors. eta vs tors. theta energy: -69.845 Dist. restrs. and SS energy: 1.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -868.418054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.418054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.064291 (E_RNA) where: Base-Base interactions energy: -574.318 where: short stacking energy: -231.101 Base-Backbone interact. energy: -0.267 local terms energy: -294.479120 where: bonds (distance) C4'-P energy: -52.580 bonds (distance) P-C4' energy: -51.099 flat angles C4'-P-C4' energy: -67.878 flat angles P-C4'-P energy: -48.862 tors. eta vs tors. theta energy: -74.059 Dist. restrs. and SS energy: 0.646 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -849.376837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -849.376837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.442603 (E_RNA) where: Base-Base interactions energy: -569.235 where: short stacking energy: -225.964 Base-Backbone interact. energy: -1.109 local terms energy: -280.098901 where: bonds (distance) C4'-P energy: -59.629 bonds (distance) P-C4' energy: -64.671 flat angles C4'-P-C4' energy: -60.047 flat angles P-C4'-P energy: -32.722 tors. eta vs tors. theta energy: -63.031 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -749.243502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.243502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.035106 (E_RNA) where: Base-Base interactions energy: -494.045 where: short stacking energy: -195.790 Base-Backbone interact. energy: -0.490 local terms energy: -256.500210 where: bonds (distance) C4'-P energy: -60.000 bonds (distance) P-C4' energy: -52.191 flat angles C4'-P-C4' energy: -51.271 flat angles P-C4'-P energy: -39.429 tors. eta vs tors. theta energy: -53.609 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -754.118578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.118578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.759391 (E_RNA) where: Base-Base interactions energy: -503.372 where: short stacking energy: -206.726 Base-Backbone interact. energy: 1.223 local terms energy: -257.610357 where: bonds (distance) C4'-P energy: -50.548 bonds (distance) P-C4' energy: -56.799 flat angles C4'-P-C4' energy: -65.137 flat angles P-C4'-P energy: -37.759 tors. eta vs tors. theta energy: -47.368 Dist. restrs. and SS energy: 5.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -1121.272478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.272478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.788822 (E_RNA) where: Base-Base interactions energy: -777.911 where: short stacking energy: -325.121 Base-Backbone interact. energy: -1.162 local terms energy: -343.715729 where: bonds (distance) C4'-P energy: -69.151 bonds (distance) P-C4' energy: -60.602 flat angles C4'-P-C4' energy: -72.310 flat angles P-C4'-P energy: -45.203 tors. eta vs tors. theta energy: -96.449 Dist. restrs. and SS energy: 1.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -1064.208607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.208607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.186974 (E_RNA) where: Base-Base interactions energy: -725.741 where: short stacking energy: -316.613 Base-Backbone interact. energy: 1.098 local terms energy: -341.544349 where: bonds (distance) C4'-P energy: -57.351 bonds (distance) P-C4' energy: -63.433 flat angles C4'-P-C4' energy: -71.466 flat angles P-C4'-P energy: -51.693 tors. eta vs tors. theta energy: -97.602 Dist. restrs. and SS energy: 1.978 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -1016.011488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.011488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.306954 (E_RNA) where: Base-Base interactions energy: -706.358 where: short stacking energy: -281.352 Base-Backbone interact. energy: -1.247 local terms energy: -309.702270 where: bonds (distance) C4'-P energy: -55.050 bonds (distance) P-C4' energy: -51.654 flat angles C4'-P-C4' energy: -71.481 flat angles P-C4'-P energy: -49.040 tors. eta vs tors. theta energy: -82.477 Dist. restrs. and SS energy: 1.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -990.424799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.424799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.346142 (E_RNA) where: Base-Base interactions energy: -678.151 where: short stacking energy: -299.564 Base-Backbone interact. energy: -0.387 local terms energy: -312.807996 where: bonds (distance) C4'-P energy: -44.485 bonds (distance) P-C4' energy: -67.854 flat angles C4'-P-C4' energy: -67.552 flat angles P-C4'-P energy: -49.693 tors. eta vs tors. theta energy: -83.225 Dist. restrs. and SS energy: 0.921 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -934.226114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.226114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -934.923036 (E_RNA) where: Base-Base interactions energy: -633.573 where: short stacking energy: -277.193 Base-Backbone interact. energy: -0.652 local terms energy: -300.698171 where: bonds (distance) C4'-P energy: -62.321 bonds (distance) P-C4' energy: -51.793 flat angles C4'-P-C4' energy: -66.426 flat angles P-C4'-P energy: -38.314 tors. eta vs tors. theta energy: -81.845 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -883.834010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.834010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -884.649827 (E_RNA) where: Base-Base interactions energy: -600.723 where: short stacking energy: -263.148 Base-Backbone interact. energy: 0.382 local terms energy: -284.308877 where: bonds (distance) C4'-P energy: -60.636 bonds (distance) P-C4' energy: -52.383 flat angles C4'-P-C4' energy: -60.174 flat angles P-C4'-P energy: -42.331 tors. eta vs tors. theta energy: -68.785 Dist. restrs. and SS energy: 0.816 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -853.366704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.366704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.262202 (E_RNA) where: Base-Base interactions energy: -586.210 where: short stacking energy: -247.690 Base-Backbone interact. energy: -0.897 local terms energy: -268.155310 where: bonds (distance) C4'-P energy: -56.958 bonds (distance) P-C4' energy: -49.352 flat angles C4'-P-C4' energy: -55.163 flat angles P-C4'-P energy: -36.383 tors. eta vs tors. theta energy: -70.299 Dist. restrs. and SS energy: 1.895 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -820.516292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.516292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.523247 (E_RNA) where: Base-Base interactions energy: -549.919 where: short stacking energy: -216.907 Base-Backbone interact. energy: -0.898 local terms energy: -270.706383 where: bonds (distance) C4'-P energy: -51.511 bonds (distance) P-C4' energy: -62.028 flat angles C4'-P-C4' energy: -54.846 flat angles P-C4'-P energy: -35.965 tors. eta vs tors. theta energy: -66.356 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -767.010253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.010253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.017577 (E_RNA) where: Base-Base interactions energy: -523.939 where: short stacking energy: -209.726 Base-Backbone interact. energy: -0.954 local terms energy: -243.124757 where: bonds (distance) C4'-P energy: -51.407 bonds (distance) P-C4' energy: -49.862 flat angles C4'-P-C4' energy: -52.095 flat angles P-C4'-P energy: -35.221 tors. eta vs tors. theta energy: -54.540 Dist. restrs. and SS energy: 1.007 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 430 Temperature: 1.350000 Total energy: -746.785041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.785041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.819208 (E_RNA) where: Base-Base interactions energy: -492.161 where: short stacking energy: -200.295 Base-Backbone interact. energy: 1.525 local terms energy: -257.182426 where: bonds (distance) C4'-P energy: -50.564 bonds (distance) P-C4' energy: -56.861 flat angles C4'-P-C4' energy: -61.907 flat angles P-C4'-P energy: -39.278 tors. eta vs tors. theta energy: -48.573 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -1128.334149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.334149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.157529 (E_RNA) where: Base-Base interactions energy: -771.776 where: short stacking energy: -335.055 Base-Backbone interact. energy: -1.273 local terms energy: -356.108793 where: bonds (distance) C4'-P energy: -61.452 bonds (distance) P-C4' energy: -62.214 flat angles C4'-P-C4' energy: -74.535 flat angles P-C4'-P energy: -53.786 tors. eta vs tors. theta energy: -104.122 Dist. restrs. and SS energy: 0.823 (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: 1 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -1074.451562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.451562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.478337 (E_RNA) where: Base-Base interactions energy: -748.476 where: short stacking energy: -317.770 Base-Backbone interact. energy: 0.096 local terms energy: -327.098377 where: bonds (distance) C4'-P energy: -55.207 bonds (distance) P-C4' energy: -55.441 flat angles C4'-P-C4' energy: -69.952 flat angles P-C4'-P energy: -53.671 tors. eta vs tors. theta energy: -92.827 Dist. restrs. and SS energy: 1.027 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -1020.831186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.831186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.180715 (E_RNA) where: Base-Base interactions energy: -698.028 where: short stacking energy: -288.288 Base-Backbone interact. energy: -0.900 local terms energy: -323.252392 where: bonds (distance) C4'-P energy: -55.739 bonds (distance) P-C4' energy: -62.695 flat angles C4'-P-C4' energy: -73.886 flat angles P-C4'-P energy: -47.388 tors. eta vs tors. theta energy: -83.544 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -1006.624534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.624534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.350396 (E_RNA) where: Base-Base interactions energy: -675.207 where: short stacking energy: -283.892 Base-Backbone interact. energy: -2.048 local terms energy: -330.094561 where: bonds (distance) C4'-P energy: -65.490 bonds (distance) P-C4' energy: -59.426 flat angles C4'-P-C4' energy: -64.534 flat angles P-C4'-P energy: -48.762 tors. eta vs tors. theta energy: -91.883 Dist. restrs. and SS energy: 0.726 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -916.774407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -916.774407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -918.485974 (E_RNA) where: Base-Base interactions energy: -631.611 where: short stacking energy: -257.249 Base-Backbone interact. energy: 6.272 local terms energy: -293.146384 where: bonds (distance) C4'-P energy: -48.781 bonds (distance) P-C4' energy: -63.535 flat angles C4'-P-C4' energy: -67.095 flat angles P-C4'-P energy: -38.306 tors. eta vs tors. theta energy: -75.429 Dist. restrs. and SS energy: 1.712 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -887.402377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.402377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.115163 (E_RNA) where: Base-Base interactions energy: -608.972 where: short stacking energy: -235.535 Base-Backbone interact. energy: -0.415 local terms energy: -278.728173 where: bonds (distance) C4'-P energy: -50.806 bonds (distance) P-C4' energy: -56.443 flat angles C4'-P-C4' energy: -67.791 flat angles P-C4'-P energy: -42.715 tors. eta vs tors. theta energy: -60.974 Dist. restrs. and SS energy: 0.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -824.622876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.622876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.705061 (E_RNA) where: Base-Base interactions energy: -551.367 where: short stacking energy: -225.401 Base-Backbone interact. energy: -0.328 local terms energy: -274.010016 where: bonds (distance) C4'-P energy: -52.580 bonds (distance) P-C4' energy: -56.448 flat angles C4'-P-C4' energy: -58.402 flat angles P-C4'-P energy: -41.053 tors. eta vs tors. theta energy: -65.527 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -791.993074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.993074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.740137 (E_RNA) where: Base-Base interactions energy: -540.498 where: short stacking energy: -210.213 Base-Backbone interact. energy: -0.956 local terms energy: -251.285827 where: bonds (distance) C4'-P energy: -46.256 bonds (distance) P-C4' energy: -47.887 flat angles C4'-P-C4' energy: -61.539 flat angles P-C4'-P energy: -43.904 tors. eta vs tors. theta energy: -51.700 Dist. restrs. and SS energy: 0.747 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -776.472647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.472647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.087647 (E_RNA) where: Base-Base interactions energy: -526.112 where: short stacking energy: -208.898 Base-Backbone interact. energy: -1.256 local terms energy: -250.719810 where: bonds (distance) C4'-P energy: -50.776 bonds (distance) P-C4' energy: -57.776 flat angles C4'-P-C4' energy: -54.898 flat angles P-C4'-P energy: -35.525 tors. eta vs tors. theta energy: -51.744 Dist. restrs. and SS energy: 1.615 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -742.056847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.056847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.570512 (E_RNA) where: Base-Base interactions energy: -488.751 where: short stacking energy: -196.731 Base-Backbone interact. energy: 0.121 local terms energy: -254.940419 where: bonds (distance) C4'-P energy: -53.804 bonds (distance) P-C4' energy: -52.332 flat angles C4'-P-C4' energy: -50.495 flat angles P-C4'-P energy: -49.024 tors. eta vs tors. theta energy: -49.285 Dist. restrs. and SS energy: 1.514 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -1137.782411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.782411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.013427 (E_RNA) where: Base-Base interactions energy: -783.202 where: short stacking energy: -346.814 Base-Backbone interact. energy: -3.579 local terms energy: -351.232325 where: bonds (distance) C4'-P energy: -65.259 bonds (distance) P-C4' energy: -65.591 flat angles C4'-P-C4' energy: -66.453 flat angles P-C4'-P energy: -46.519 tors. eta vs tors. theta energy: -107.411 Dist. restrs. and SS energy: 0.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -1057.142488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.142488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.509768 (E_RNA) where: Base-Base interactions energy: -712.962 where: short stacking energy: -313.031 Base-Backbone interact. energy: -1.255 local terms energy: -344.293466 where: bonds (distance) C4'-P energy: -58.602 bonds (distance) P-C4' energy: -66.176 flat angles C4'-P-C4' energy: -67.907 flat angles P-C4'-P energy: -55.426 tors. eta vs tors. theta energy: -96.183 Dist. restrs. and SS energy: 1.367 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -1012.747731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.747731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1014.163505 (E_RNA) where: Base-Base interactions energy: -712.281 where: short stacking energy: -297.719 Base-Backbone interact. energy: 4.998 local terms energy: -306.881308 where: bonds (distance) C4'-P energy: -52.710 bonds (distance) P-C4' energy: -63.968 flat angles C4'-P-C4' energy: -67.570 flat angles P-C4'-P energy: -39.786 tors. eta vs tors. theta energy: -82.847 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -1003.177556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.177556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.719538 (E_RNA) where: Base-Base interactions energy: -705.820 where: short stacking energy: -304.049 Base-Backbone interact. energy: 0.825 local terms energy: -299.724802 where: bonds (distance) C4'-P energy: -52.792 bonds (distance) P-C4' energy: -51.535 flat angles C4'-P-C4' energy: -64.212 flat angles P-C4'-P energy: -37.151 tors. eta vs tors. theta energy: -94.034 Dist. restrs. and SS energy: 1.542 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -950.920786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.920786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.497086 (E_RNA) where: Base-Base interactions energy: -653.464 where: short stacking energy: -277.966 Base-Backbone interact. energy: -1.110 local terms energy: -296.923459 where: bonds (distance) C4'-P energy: -61.267 bonds (distance) P-C4' energy: -70.912 flat angles C4'-P-C4' energy: -54.506 flat angles P-C4'-P energy: -34.492 tors. eta vs tors. theta energy: -75.746 Dist. restrs. and SS energy: 0.576 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -914.299196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -914.299196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.044611 (E_RNA) where: Base-Base interactions energy: -625.273 where: short stacking energy: -264.879 Base-Backbone interact. energy: -1.385 local terms energy: -288.387045 where: bonds (distance) C4'-P energy: -56.832 bonds (distance) P-C4' energy: -60.575 flat angles C4'-P-C4' energy: -55.687 flat angles P-C4'-P energy: -38.428 tors. eta vs tors. theta energy: -76.865 Dist. restrs. and SS energy: 0.745 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -850.281144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.281144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.141754 (E_RNA) where: Base-Base interactions energy: -569.309 where: short stacking energy: -224.437 Base-Backbone interact. energy: 1.039 local terms energy: -282.871699 where: bonds (distance) C4'-P energy: -51.937 bonds (distance) P-C4' energy: -64.473 flat angles C4'-P-C4' energy: -57.272 flat angles P-C4'-P energy: -29.804 tors. eta vs tors. theta energy: -79.386 Dist. restrs. and SS energy: 0.861 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -813.461844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.461844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.781483 (E_RNA) where: Base-Base interactions energy: -548.209 where: short stacking energy: -230.651 Base-Backbone interact. energy: 2.837 local terms energy: -269.408994 where: bonds (distance) C4'-P energy: -45.466 bonds (distance) P-C4' energy: -59.231 flat angles C4'-P-C4' energy: -59.929 flat angles P-C4'-P energy: -40.035 tors. eta vs tors. theta energy: -64.747 Dist. restrs. and SS energy: 1.320 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -785.046591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.046591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.572623 (E_RNA) where: Base-Base interactions energy: -545.874 where: short stacking energy: -217.527 Base-Backbone interact. energy: 0.143 local terms energy: -240.842053 where: bonds (distance) C4'-P energy: -46.627 bonds (distance) P-C4' energy: -41.357 flat angles C4'-P-C4' energy: -61.107 flat angles P-C4'-P energy: -37.169 tors. eta vs tors. theta energy: -54.581 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -771.854434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.854434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.839843 (E_RNA) where: Base-Base interactions energy: -521.057 where: short stacking energy: -217.302 Base-Backbone interact. energy: -0.938 local terms energy: -251.845256 where: bonds (distance) C4'-P energy: -48.630 bonds (distance) P-C4' energy: -45.932 flat angles C4'-P-C4' energy: -67.179 flat angles P-C4'-P energy: -38.076 tors. eta vs tors. theta energy: -52.028 Dist. restrs. and SS energy: 1.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -1136.266662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.266662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.016308 (E_RNA) where: Base-Base interactions energy: -781.067 where: short stacking energy: -321.563 Base-Backbone interact. energy: -0.367 local terms energy: -355.582186 where: bonds (distance) C4'-P energy: -61.545 bonds (distance) P-C4' energy: -67.221 flat angles C4'-P-C4' energy: -69.613 flat angles P-C4'-P energy: -53.521 tors. eta vs tors. theta energy: -103.682 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -1062.155389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.155389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.919917 (E_RNA) where: Base-Base interactions energy: -727.397 where: short stacking energy: -309.871 Base-Backbone interact. energy: -0.747 local terms energy: -335.776276 where: bonds (distance) C4'-P energy: -65.023 bonds (distance) P-C4' energy: -59.514 flat angles C4'-P-C4' energy: -70.172 flat angles P-C4'-P energy: -46.280 tors. eta vs tors. theta energy: -94.788 Dist. restrs. and SS energy: 1.765 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -1018.312589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.312589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.264217 (E_RNA) where: Base-Base interactions energy: -699.400 where: short stacking energy: -281.374 Base-Backbone interact. energy: -2.763 local terms energy: -317.101270 where: bonds (distance) C4'-P energy: -66.827 bonds (distance) P-C4' energy: -56.703 flat angles C4'-P-C4' energy: -65.604 flat angles P-C4'-P energy: -46.115 tors. eta vs tors. theta energy: -81.853 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -1015.613142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.613142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.099365 (E_RNA) where: Base-Base interactions energy: -704.793 where: short stacking energy: -293.640 Base-Backbone interact. energy: 0.217 local terms energy: -311.523117 where: bonds (distance) C4'-P energy: -46.143 bonds (distance) P-C4' energy: -63.420 flat angles C4'-P-C4' energy: -70.538 flat angles P-C4'-P energy: -32.882 tors. eta vs tors. theta energy: -98.541 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -947.942426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.942426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.989868 (E_RNA) where: Base-Base interactions energy: -660.020 where: short stacking energy: -269.242 Base-Backbone interact. energy: -0.350 local terms energy: -288.620249 where: bonds (distance) C4'-P energy: -52.390 bonds (distance) P-C4' energy: -49.832 flat angles C4'-P-C4' energy: -71.121 flat angles P-C4'-P energy: -42.332 tors. eta vs tors. theta energy: -72.945 Dist. restrs. and SS energy: 1.047 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -904.225488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.225488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.170359 (E_RNA) where: Base-Base interactions energy: -633.426 where: short stacking energy: -255.101 Base-Backbone interact. energy: -1.352 local terms energy: -270.392619 where: bonds (distance) C4'-P energy: -54.676 bonds (distance) P-C4' energy: -37.692 flat angles C4'-P-C4' energy: -54.960 flat angles P-C4'-P energy: -51.627 tors. eta vs tors. theta energy: -71.438 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -876.395306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.395306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.122519 (E_RNA) where: Base-Base interactions energy: -585.049 where: short stacking energy: -257.660 Base-Backbone interact. energy: -0.291 local terms energy: -291.783180 where: bonds (distance) C4'-P energy: -48.742 bonds (distance) P-C4' energy: -53.375 flat angles C4'-P-C4' energy: -66.143 flat angles P-C4'-P energy: -47.031 tors. eta vs tors. theta energy: -76.492 Dist. restrs. and SS energy: 0.727 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -755.558084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.558084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.501216 (E_RNA) where: Base-Base interactions energy: -512.363 where: short stacking energy: -226.341 Base-Backbone interact. energy: -0.460 local terms energy: -244.677837 where: bonds (distance) C4'-P energy: -50.089 bonds (distance) P-C4' energy: -50.301 flat angles C4'-P-C4' energy: -56.763 flat angles P-C4'-P energy: -28.242 tors. eta vs tors. theta energy: -59.282 Dist. restrs. and SS energy: 1.943 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -782.037533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.037533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.270860 (E_RNA) where: Base-Base interactions energy: -539.173 where: short stacking energy: -228.159 Base-Backbone interact. energy: 0.201 local terms energy: -244.299363 where: bonds (distance) C4'-P energy: -42.150 bonds (distance) P-C4' energy: -51.866 flat angles C4'-P-C4' energy: -66.076 flat angles P-C4'-P energy: -25.490 tors. eta vs tors. theta energy: -58.717 Dist. restrs. and SS energy: 1.233 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -750.743090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.743090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.745910 (E_RNA) where: Base-Base interactions energy: -512.347 where: short stacking energy: -188.319 Base-Backbone interact. energy: 0.104 local terms energy: -239.501996 where: bonds (distance) C4'-P energy: -47.079 bonds (distance) P-C4' energy: -51.861 flat angles C4'-P-C4' energy: -52.765 flat angles P-C4'-P energy: -35.529 tors. eta vs tors. theta energy: -52.267 Dist. restrs. and SS energy: 1.003 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -1141.376234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1141.376234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1143.152095 (E_RNA) where: Base-Base interactions energy: -795.088 where: short stacking energy: -338.632 Base-Backbone interact. energy: -0.626 local terms energy: -347.438454 where: bonds (distance) C4'-P energy: -54.886 bonds (distance) P-C4' energy: -69.616 flat angles C4'-P-C4' energy: -74.227 flat angles P-C4'-P energy: -49.273 tors. eta vs tors. theta energy: -99.437 Dist. restrs. and SS energy: 1.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -1074.038937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.038937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.909903 (E_RNA) where: Base-Base interactions energy: -713.324 where: short stacking energy: -311.244 Base-Backbone interact. energy: -0.995 local terms energy: -361.591335 where: bonds (distance) C4'-P energy: -69.145 bonds (distance) P-C4' energy: -67.957 flat angles C4'-P-C4' energy: -73.718 flat angles P-C4'-P energy: -52.376 tors. eta vs tors. theta energy: -98.395 Dist. restrs. and SS energy: 1.871 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -1033.400060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.400060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.203767 (E_RNA) where: Base-Base interactions energy: -701.174 where: short stacking energy: -284.932 Base-Backbone interact. energy: -2.255 local terms energy: -330.774808 where: bonds (distance) C4'-P energy: -60.295 bonds (distance) P-C4' energy: -65.791 flat angles C4'-P-C4' energy: -68.597 flat angles P-C4'-P energy: -51.257 tors. eta vs tors. theta energy: -84.835 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -947.324225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.324225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -947.836130 (E_RNA) where: Base-Base interactions energy: -639.207 where: short stacking energy: -260.665 Base-Backbone interact. energy: -0.740 local terms energy: -307.888458 where: bonds (distance) C4'-P energy: -63.774 bonds (distance) P-C4' energy: -52.763 flat angles C4'-P-C4' energy: -68.823 flat angles P-C4'-P energy: -42.611 tors. eta vs tors. theta energy: -79.918 Dist. restrs. and SS energy: 0.512 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -943.775706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.775706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.187069 (E_RNA) where: Base-Base interactions energy: -655.059 where: short stacking energy: -283.797 Base-Backbone interact. energy: -0.672 local terms energy: -288.455703 where: bonds (distance) C4'-P energy: -48.951 bonds (distance) P-C4' energy: -63.792 flat angles C4'-P-C4' energy: -64.859 flat angles P-C4'-P energy: -32.203 tors. eta vs tors. theta energy: -78.651 Dist. restrs. and SS energy: 0.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -868.894655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -868.894655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.371881 (E_RNA) where: Base-Base interactions energy: -582.760 where: short stacking energy: -250.048 Base-Backbone interact. energy: 0.068 local terms energy: -286.680435 where: bonds (distance) C4'-P energy: -50.606 bonds (distance) P-C4' energy: -60.869 flat angles C4'-P-C4' energy: -72.706 flat angles P-C4'-P energy: -40.686 tors. eta vs tors. theta energy: -61.814 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -879.048593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.048593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -879.981947 (E_RNA) where: Base-Base interactions energy: -597.616 where: short stacking energy: -239.666 Base-Backbone interact. energy: 0.733 local terms energy: -283.099228 where: bonds (distance) C4'-P energy: -58.262 bonds (distance) P-C4' energy: -55.514 flat angles C4'-P-C4' energy: -59.651 flat angles P-C4'-P energy: -34.423 tors. eta vs tors. theta energy: -75.249 Dist. restrs. and SS energy: 0.933 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -782.965956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.965956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.488465 (E_RNA) where: Base-Base interactions energy: -539.012 where: short stacking energy: -215.500 Base-Backbone interact. energy: 3.931 local terms energy: -248.406982 where: bonds (distance) C4'-P energy: -45.917 bonds (distance) P-C4' energy: -43.286 flat angles C4'-P-C4' energy: -61.149 flat angles P-C4'-P energy: -38.831 tors. eta vs tors. theta energy: -59.224 Dist. restrs. and SS energy: 0.523 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -785.908445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.908445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.551442 (E_RNA) where: Base-Base interactions energy: -551.315 where: short stacking energy: -217.932 Base-Backbone interact. energy: -0.453 local terms energy: -234.782901 where: bonds (distance) C4'-P energy: -38.755 bonds (distance) P-C4' energy: -46.606 flat angles C4'-P-C4' energy: -49.497 flat angles P-C4'-P energy: -32.248 tors. eta vs tors. theta energy: -67.677 Dist. restrs. and SS energy: 0.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -729.371334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.371334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.815028 (E_RNA) where: Base-Base interactions energy: -511.031 where: short stacking energy: -206.289 Base-Backbone interact. energy: -3.414 local terms energy: -216.370014 where: bonds (distance) C4'-P energy: -46.970 bonds (distance) P-C4' energy: -50.648 flat angles C4'-P-C4' energy: -59.304 flat angles P-C4'-P energy: -12.357 tors. eta vs tors. theta energy: -47.090 Dist. restrs. and SS energy: 1.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -1148.985958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1148.985958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1150.131458 (E_RNA) where: Base-Base interactions energy: -798.184 where: short stacking energy: -338.904 Base-Backbone interact. energy: -1.229 local terms energy: -350.718445 where: bonds (distance) C4'-P energy: -71.054 bonds (distance) P-C4' energy: -48.908 flat angles C4'-P-C4' energy: -75.319 flat angles P-C4'-P energy: -53.114 tors. eta vs tors. theta energy: -102.324 Dist. restrs. and SS energy: 1.145 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -1080.700555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.700555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.200834 (E_RNA) where: Base-Base interactions energy: -731.715 where: short stacking energy: -308.221 Base-Backbone interact. energy: -1.558 local terms energy: -348.928002 where: bonds (distance) C4'-P energy: -63.601 bonds (distance) P-C4' energy: -64.032 flat angles C4'-P-C4' energy: -71.038 flat angles P-C4'-P energy: -49.034 tors. eta vs tors. theta energy: -101.223 Dist. restrs. and SS energy: 1.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -1041.037408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.037408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.231774 (E_RNA) where: Base-Base interactions energy: -723.581 where: short stacking energy: -305.153 Base-Backbone interact. energy: -2.292 local terms energy: -316.359007 where: bonds (distance) C4'-P energy: -57.595 bonds (distance) P-C4' energy: -57.154 flat angles C4'-P-C4' energy: -61.715 flat angles P-C4'-P energy: -42.653 tors. eta vs tors. theta energy: -97.242 Dist. restrs. and SS energy: 1.194 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -950.768973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.768973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.443026 (E_RNA) where: Base-Base interactions energy: -651.192 where: short stacking energy: -271.180 Base-Backbone interact. energy: -1.678 local terms energy: -298.573120 where: bonds (distance) C4'-P energy: -51.676 bonds (distance) P-C4' energy: -56.790 flat angles C4'-P-C4' energy: -61.924 flat angles P-C4'-P energy: -46.424 tors. eta vs tors. theta energy: -81.758 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -930.497314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -930.497314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -931.845844 (E_RNA) where: Base-Base interactions energy: -645.258 where: short stacking energy: -273.932 Base-Backbone interact. energy: -1.784 local terms energy: -284.803508 where: bonds (distance) C4'-P energy: -58.599 bonds (distance) P-C4' energy: -64.141 flat angles C4'-P-C4' energy: -51.156 flat angles P-C4'-P energy: -41.451 tors. eta vs tors. theta energy: -69.457 Dist. restrs. and SS energy: 1.349 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -898.642867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.642867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -899.497921 (E_RNA) where: Base-Base interactions energy: -610.593 where: short stacking energy: -268.483 Base-Backbone interact. energy: -0.489 local terms energy: -288.415521 where: bonds (distance) C4'-P energy: -52.228 bonds (distance) P-C4' energy: -55.306 flat angles C4'-P-C4' energy: -68.165 flat angles P-C4'-P energy: -42.377 tors. eta vs tors. theta energy: -70.340 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -857.385408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -857.385408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.195989 (E_RNA) where: Base-Base interactions energy: -589.412 where: short stacking energy: -249.997 Base-Backbone interact. energy: -0.989 local terms energy: -267.795104 where: bonds (distance) C4'-P energy: -56.474 bonds (distance) P-C4' energy: -59.308 flat angles C4'-P-C4' energy: -60.097 flat angles P-C4'-P energy: -33.583 tors. eta vs tors. theta energy: -58.334 Dist. restrs. and SS energy: 0.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -774.885742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.885742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.301509 (E_RNA) where: Base-Base interactions energy: -523.959 where: short stacking energy: -201.554 Base-Backbone interact. energy: -0.732 local terms energy: -251.610995 where: bonds (distance) C4'-P energy: -58.906 bonds (distance) P-C4' energy: -47.418 flat angles C4'-P-C4' energy: -60.011 flat angles P-C4'-P energy: -32.161 tors. eta vs tors. theta energy: -53.115 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -769.081983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.081983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.008124 (E_RNA) where: Base-Base interactions energy: -514.695 where: short stacking energy: -198.162 Base-Backbone interact. energy: -1.386 local terms energy: -253.927073 where: bonds (distance) C4'-P energy: -43.794 bonds (distance) P-C4' energy: -48.438 flat angles C4'-P-C4' energy: -60.250 flat angles P-C4'-P energy: -45.940 tors. eta vs tors. theta energy: -55.505 Dist. restrs. and SS energy: 0.926 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -748.039509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.039509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.408116 (E_RNA) where: Base-Base interactions energy: -505.716 where: short stacking energy: -198.707 Base-Backbone interact. energy: -1.055 local terms energy: -241.636263 where: bonds (distance) C4'-P energy: -48.418 bonds (distance) P-C4' energy: -62.909 flat angles C4'-P-C4' energy: -49.630 flat angles P-C4'-P energy: -25.140 tors. eta vs tors. theta energy: -55.539 Dist. restrs. and SS energy: 0.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -1145.727626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1145.727626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1146.666323 (E_RNA) where: Base-Base interactions energy: -796.404 where: short stacking energy: -330.119 Base-Backbone interact. energy: -0.398 local terms energy: -349.864986 where: bonds (distance) C4'-P energy: -66.003 bonds (distance) P-C4' energy: -60.424 flat angles C4'-P-C4' energy: -70.650 flat angles P-C4'-P energy: -51.408 tors. eta vs tors. theta energy: -101.380 Dist. restrs. and SS energy: 0.939 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -1069.376009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.376009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1071.176033 (E_RNA) where: Base-Base interactions energy: -731.081 where: short stacking energy: -313.679 Base-Backbone interact. energy: 1.589 local terms energy: -341.683390 where: bonds (distance) C4'-P energy: -70.926 bonds (distance) P-C4' energy: -61.939 flat angles C4'-P-C4' energy: -64.027 flat angles P-C4'-P energy: -50.382 tors. eta vs tors. theta energy: -94.408 Dist. restrs. and SS energy: 1.800 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -1040.335697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1040.335697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.226677 (E_RNA) where: Base-Base interactions energy: -729.139 where: short stacking energy: -292.264 Base-Backbone interact. energy: 0.835 local terms energy: -312.922693 where: bonds (distance) C4'-P energy: -47.955 bonds (distance) P-C4' energy: -63.625 flat angles C4'-P-C4' energy: -69.231 flat angles P-C4'-P energy: -44.742 tors. eta vs tors. theta energy: -87.370 Dist. restrs. and SS energy: 0.891 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -1006.089792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.089792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.980091 (E_RNA) where: Base-Base interactions energy: -708.277 where: short stacking energy: -290.077 Base-Backbone interact. energy: 0.239 local terms energy: -298.941833 where: bonds (distance) C4'-P energy: -51.409 bonds (distance) P-C4' energy: -49.723 flat angles C4'-P-C4' energy: -65.389 flat angles P-C4'-P energy: -43.719 tors. eta vs tors. theta energy: -88.701 Dist. restrs. and SS energy: 0.890 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -947.811392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.811392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.986925 (E_RNA) where: Base-Base interactions energy: -638.734 where: short stacking energy: -269.442 Base-Backbone interact. energy: -0.094 local terms energy: -310.159096 where: bonds (distance) C4'-P energy: -55.430 bonds (distance) P-C4' energy: -63.091 flat angles C4'-P-C4' energy: -68.425 flat angles P-C4'-P energy: -41.611 tors. eta vs tors. theta energy: -81.602 Dist. restrs. and SS energy: 1.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -928.558485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -928.558485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.274236 (E_RNA) where: Base-Base interactions energy: -630.880 where: short stacking energy: -248.372 Base-Backbone interact. energy: -0.572 local terms energy: -297.822584 where: bonds (distance) C4'-P energy: -59.907 bonds (distance) P-C4' energy: -55.402 flat angles C4'-P-C4' energy: -65.443 flat angles P-C4'-P energy: -40.382 tors. eta vs tors. theta energy: -76.689 Dist. restrs. and SS energy: 0.716 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -859.294857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.294857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.123666 (E_RNA) where: Base-Base interactions energy: -567.157 where: short stacking energy: -237.322 Base-Backbone interact. energy: -0.353 local terms energy: -292.613566 where: bonds (distance) C4'-P energy: -56.374 bonds (distance) P-C4' energy: -54.244 flat angles C4'-P-C4' energy: -60.260 flat angles P-C4'-P energy: -53.495 tors. eta vs tors. theta energy: -68.240 Dist. restrs. and SS energy: 0.829 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -828.665256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.665256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.860764 (E_RNA) where: Base-Base interactions energy: -567.869 where: short stacking energy: -226.490 Base-Backbone interact. energy: -0.892 local terms energy: -261.099646 where: bonds (distance) C4'-P energy: -50.977 bonds (distance) P-C4' energy: -56.920 flat angles C4'-P-C4' energy: -55.142 flat angles P-C4'-P energy: -35.928 tors. eta vs tors. theta energy: -62.133 Dist. restrs. and SS energy: 1.196 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -750.135267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.135267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.840589 (E_RNA) where: Base-Base interactions energy: -517.401 where: short stacking energy: -211.254 Base-Backbone interact. energy: -0.458 local terms energy: -233.982161 where: bonds (distance) C4'-P energy: -53.252 bonds (distance) P-C4' energy: -45.990 flat angles C4'-P-C4' energy: -54.240 flat angles P-C4'-P energy: -31.336 tors. eta vs tors. theta energy: -49.165 Dist. restrs. and SS energy: 1.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -784.499511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.499511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.072265 (E_RNA) where: Base-Base interactions energy: -537.533 where: short stacking energy: -200.507 Base-Backbone interact. energy: -0.306 local terms energy: -247.233310 where: bonds (distance) C4'-P energy: -56.258 bonds (distance) P-C4' energy: -48.109 flat angles C4'-P-C4' energy: -40.000 flat angles P-C4'-P energy: -32.779 tors. eta vs tors. theta energy: -70.088 Dist. restrs. and SS energy: 0.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -1147.258368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.258368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.916891 (E_RNA) where: Base-Base interactions energy: -795.037 where: short stacking energy: -332.310 Base-Backbone interact. energy: -2.588 local terms energy: -350.291318 where: bonds (distance) C4'-P energy: -66.923 bonds (distance) P-C4' energy: -59.452 flat angles C4'-P-C4' energy: -75.946 flat angles P-C4'-P energy: -45.230 tors. eta vs tors. theta energy: -102.740 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -1054.426896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.426896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.967854 (E_RNA) where: Base-Base interactions energy: -705.749 where: short stacking energy: -297.230 Base-Backbone interact. energy: -0.596 local terms energy: -348.622862 where: bonds (distance) C4'-P energy: -61.775 bonds (distance) P-C4' energy: -60.892 flat angles C4'-P-C4' energy: -74.660 flat angles P-C4'-P energy: -51.702 tors. eta vs tors. theta energy: -99.594 Dist. restrs. and SS energy: 0.541 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -1069.667394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.667394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.582035 (E_RNA) where: Base-Base interactions energy: -737.819 where: short stacking energy: -313.152 Base-Backbone interact. energy: -0.760 local terms energy: -332.003014 where: bonds (distance) C4'-P energy: -57.710 bonds (distance) P-C4' energy: -63.585 flat angles C4'-P-C4' energy: -69.175 flat angles P-C4'-P energy: -45.386 tors. eta vs tors. theta energy: -96.147 Dist. restrs. and SS energy: 0.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -1007.558478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.558478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1008.749476 (E_RNA) where: Base-Base interactions energy: -688.550 where: short stacking energy: -278.550 Base-Backbone interact. energy: 1.026 local terms energy: -321.225560 where: bonds (distance) C4'-P energy: -54.064 bonds (distance) P-C4' energy: -59.215 flat angles C4'-P-C4' energy: -71.431 flat angles P-C4'-P energy: -46.306 tors. eta vs tors. theta energy: -90.210 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -934.665340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.665340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.010433 (E_RNA) where: Base-Base interactions energy: -647.795 where: short stacking energy: -265.911 Base-Backbone interact. energy: 1.426 local terms energy: -289.640933 where: bonds (distance) C4'-P energy: -61.100 bonds (distance) P-C4' energy: -49.645 flat angles C4'-P-C4' energy: -65.723 flat angles P-C4'-P energy: -39.872 tors. eta vs tors. theta energy: -73.301 Dist. restrs. and SS energy: 1.345 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -882.477528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.477528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.715707 (E_RNA) where: Base-Base interactions energy: -597.251 where: short stacking energy: -245.431 Base-Backbone interact. energy: -0.645 local terms energy: -285.819570 where: bonds (distance) C4'-P energy: -51.257 bonds (distance) P-C4' energy: -61.572 flat angles C4'-P-C4' energy: -59.886 flat angles P-C4'-P energy: -34.195 tors. eta vs tors. theta energy: -78.910 Dist. restrs. and SS energy: 1.238 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -911.139037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -911.139037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.101503 (E_RNA) where: Base-Base interactions energy: -622.697 where: short stacking energy: -250.551 Base-Backbone interact. energy: -0.267 local terms energy: -290.137168 where: bonds (distance) C4'-P energy: -50.728 bonds (distance) P-C4' energy: -57.526 flat angles C4'-P-C4' energy: -66.342 flat angles P-C4'-P energy: -32.330 tors. eta vs tors. theta energy: -83.210 Dist. restrs. and SS energy: 1.962 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -840.296865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.296865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.420786 (E_RNA) where: Base-Base interactions energy: -565.867 where: short stacking energy: -240.262 Base-Backbone interact. energy: 0.069 local terms energy: -275.622939 where: bonds (distance) C4'-P energy: -61.421 bonds (distance) P-C4' energy: -48.678 flat angles C4'-P-C4' energy: -65.158 flat angles P-C4'-P energy: -32.142 tors. eta vs tors. theta energy: -68.224 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -750.161232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.161232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.931481 (E_RNA) where: Base-Base interactions energy: -508.505 where: short stacking energy: -208.877 Base-Backbone interact. energy: -0.779 local terms energy: -241.647438 where: bonds (distance) C4'-P energy: -48.905 bonds (distance) P-C4' energy: -54.186 flat angles C4'-P-C4' energy: -53.939 flat angles P-C4'-P energy: -31.878 tors. eta vs tors. theta energy: -52.741 Dist. restrs. and SS energy: 0.770 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -743.987722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.987722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.361512 (E_RNA) where: Base-Base interactions energy: -503.925 where: short stacking energy: -198.312 Base-Backbone interact. energy: -1.393 local terms energy: -240.043090 where: bonds (distance) C4'-P energy: -56.040 bonds (distance) P-C4' energy: -55.416 flat angles C4'-P-C4' energy: -42.542 flat angles P-C4'-P energy: -30.968 tors. eta vs tors. theta energy: -55.078 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -1150.934619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1150.934619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.553142 (E_RNA) where: Base-Base interactions energy: -802.609 where: short stacking energy: -344.904 Base-Backbone interact. energy: -1.448 local terms energy: -348.496380 where: bonds (distance) C4'-P energy: -61.054 bonds (distance) P-C4' energy: -53.021 flat angles C4'-P-C4' energy: -70.491 flat angles P-C4'-P energy: -57.633 tors. eta vs tors. theta energy: -106.296 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -1059.632863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.632863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.013525 (E_RNA) where: Base-Base interactions energy: -742.753 where: short stacking energy: -316.073 Base-Backbone interact. energy: -1.642 local terms energy: -316.618995 where: bonds (distance) C4'-P energy: -47.709 bonds (distance) P-C4' energy: -67.870 flat angles C4'-P-C4' energy: -63.385 flat angles P-C4'-P energy: -48.182 tors. eta vs tors. theta energy: -89.473 Dist. restrs. and SS energy: 1.381 (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: 6 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -1035.422876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.422876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.017082 (E_RNA) where: Base-Base interactions energy: -723.012 where: short stacking energy: -301.383 Base-Backbone interact. energy: 1.476 local terms energy: -314.480478 where: bonds (distance) C4'-P energy: -48.319 bonds (distance) P-C4' energy: -58.988 flat angles C4'-P-C4' energy: -64.714 flat angles P-C4'-P energy: -46.368 tors. eta vs tors. theta energy: -96.092 Dist. restrs. and SS energy: 0.594 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -1033.728500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.728500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.369352 (E_RNA) where: Base-Base interactions energy: -712.601 where: short stacking energy: -297.483 Base-Backbone interact. energy: -3.352 local terms energy: -318.416374 where: bonds (distance) C4'-P energy: -58.431 bonds (distance) P-C4' energy: -46.596 flat angles C4'-P-C4' energy: -66.933 flat angles P-C4'-P energy: -47.873 tors. eta vs tors. theta energy: -98.583 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -951.695656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.695656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.224944 (E_RNA) where: Base-Base interactions energy: -679.576 where: short stacking energy: -267.953 Base-Backbone interact. energy: -1.011 local terms energy: -272.637809 where: bonds (distance) C4'-P energy: -45.323 bonds (distance) P-C4' energy: -52.074 flat angles C4'-P-C4' energy: -64.967 flat angles P-C4'-P energy: -36.704 tors. eta vs tors. theta energy: -73.570 Dist. restrs. and SS energy: 1.529 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -889.549905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.549905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.742083 (E_RNA) where: Base-Base interactions energy: -615.420 where: short stacking energy: -263.906 Base-Backbone interact. energy: 2.385 local terms energy: -277.707155 where: bonds (distance) C4'-P energy: -46.062 bonds (distance) P-C4' energy: -52.339 flat angles C4'-P-C4' energy: -60.138 flat angles P-C4'-P energy: -49.278 tors. eta vs tors. theta energy: -69.890 Dist. restrs. and SS energy: 1.192 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -910.177992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.177992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.461128 (E_RNA) where: Base-Base interactions energy: -619.204 where: short stacking energy: -249.623 Base-Backbone interact. energy: -0.030 local terms energy: -292.226890 where: bonds (distance) C4'-P energy: -55.384 bonds (distance) P-C4' energy: -59.890 flat angles C4'-P-C4' energy: -64.847 flat angles P-C4'-P energy: -35.219 tors. eta vs tors. theta energy: -76.887 Dist. restrs. and SS energy: 1.283 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -787.003451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.003451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.287701 (E_RNA) where: Base-Base interactions energy: -523.543 where: short stacking energy: -210.066 Base-Backbone interact. energy: -0.738 local terms energy: -264.006642 where: bonds (distance) C4'-P energy: -64.174 bonds (distance) P-C4' energy: -45.666 flat angles C4'-P-C4' energy: -57.875 flat angles P-C4'-P energy: -44.333 tors. eta vs tors. theta energy: -51.958 Dist. restrs. and SS energy: 1.284 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -788.698246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.698246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.957779 (E_RNA) where: Base-Base interactions energy: -523.247 where: short stacking energy: -221.146 Base-Backbone interact. energy: -0.980 local terms energy: -265.730730 where: bonds (distance) C4'-P energy: -62.125 bonds (distance) P-C4' energy: -49.742 flat angles C4'-P-C4' energy: -51.793 flat angles P-C4'-P energy: -36.266 tors. eta vs tors. theta energy: -65.805 Dist. restrs. and SS energy: 1.260 (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: 8 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -688.581520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.581520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.319157 (E_RNA) where: Base-Base interactions energy: -475.706 where: short stacking energy: -191.649 Base-Backbone interact. energy: -1.867 local terms energy: -212.746448 where: bonds (distance) C4'-P energy: -50.028 bonds (distance) P-C4' energy: -55.367 flat angles C4'-P-C4' energy: -57.100 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -34.687 Dist. restrs. and SS energy: 1.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -1120.592784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.592784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.805325 (E_RNA) where: Base-Base interactions energy: -767.114 where: short stacking energy: -324.277 Base-Backbone interact. energy: -1.408 local terms energy: -352.282895 where: bonds (distance) C4'-P energy: -62.239 bonds (distance) P-C4' energy: -68.113 flat angles C4'-P-C4' energy: -69.880 flat angles P-C4'-P energy: -51.086 tors. eta vs tors. theta energy: -100.965 Dist. restrs. and SS energy: 0.213 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -1051.409665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.409665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.495407 (E_RNA) where: Base-Base interactions energy: -717.375 where: short stacking energy: -299.467 Base-Backbone interact. energy: 0.299 local terms energy: -335.419401 where: bonds (distance) C4'-P energy: -71.845 bonds (distance) P-C4' energy: -54.745 flat angles C4'-P-C4' energy: -66.468 flat angles P-C4'-P energy: -45.120 tors. eta vs tors. theta energy: -97.243 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -1046.369578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.369578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1047.415216 (E_RNA) where: Base-Base interactions energy: -716.923 where: short stacking energy: -305.466 Base-Backbone interact. energy: -1.132 local terms energy: -329.360021 where: bonds (distance) C4'-P energy: -59.881 bonds (distance) P-C4' energy: -64.902 flat angles C4'-P-C4' energy: -67.556 flat angles P-C4'-P energy: -40.356 tors. eta vs tors. theta energy: -96.664 Dist. restrs. and SS energy: 1.046 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -1016.180458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.180458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.561667 (E_RNA) where: Base-Base interactions energy: -700.855 where: short stacking energy: -302.917 Base-Backbone interact. energy: 0.763 local terms energy: -317.469759 where: bonds (distance) C4'-P energy: -52.547 bonds (distance) P-C4' energy: -57.840 flat angles C4'-P-C4' energy: -67.434 flat angles P-C4'-P energy: -43.308 tors. eta vs tors. theta energy: -96.341 Dist. restrs. and SS energy: 1.381 (S_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: 439 Temperature: 1.100000 Total energy: -952.601343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.601343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.344953 (E_RNA) where: Base-Base interactions energy: -661.269 where: short stacking energy: -274.030 Base-Backbone interact. energy: -1.217 local terms energy: -290.859364 where: bonds (distance) C4'-P energy: -51.111 bonds (distance) P-C4' energy: -63.458 flat angles C4'-P-C4' energy: -67.001 flat angles P-C4'-P energy: -37.201 tors. eta vs tors. theta energy: -72.089 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -861.137405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.137405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.842300 (E_RNA) where: Base-Base interactions energy: -587.284 where: short stacking energy: -246.981 Base-Backbone interact. energy: 0.638 local terms energy: -275.196697 where: bonds (distance) C4'-P energy: -49.247 bonds (distance) P-C4' energy: -45.990 flat angles C4'-P-C4' energy: -60.405 flat angles P-C4'-P energy: -42.951 tors. eta vs tors. theta energy: -76.604 Dist. restrs. and SS energy: 0.705 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -885.024946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.024946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.292503 (E_RNA) where: Base-Base interactions energy: -614.676 where: short stacking energy: -261.222 Base-Backbone interact. energy: 0.618 local terms energy: -271.234478 where: bonds (distance) C4'-P energy: -51.359 bonds (distance) P-C4' energy: -54.312 flat angles C4'-P-C4' energy: -55.659 flat angles P-C4'-P energy: -33.215 tors. eta vs tors. theta energy: -76.690 Dist. restrs. and SS energy: 0.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -847.149133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -847.149133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.564760 (E_RNA) where: Base-Base interactions energy: -579.442 where: short stacking energy: -231.820 Base-Backbone interact. energy: 0.579 local terms energy: -269.701762 where: bonds (distance) C4'-P energy: -56.831 bonds (distance) P-C4' energy: -44.650 flat angles C4'-P-C4' energy: -61.830 flat angles P-C4'-P energy: -45.779 tors. eta vs tors. theta energy: -60.611 Dist. restrs. and SS energy: 1.416 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -750.344441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.344441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.795899 (E_RNA) where: Base-Base interactions energy: -517.387 where: short stacking energy: -202.003 Base-Backbone interact. energy: -2.059 local terms energy: -231.349251 where: bonds (distance) C4'-P energy: -55.237 bonds (distance) P-C4' energy: -55.596 flat angles C4'-P-C4' energy: -46.932 flat angles P-C4'-P energy: -29.042 tors. eta vs tors. theta energy: -44.543 Dist. restrs. and SS energy: 0.451 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -733.558274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.558274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.545756 (E_RNA) where: Base-Base interactions energy: -481.628 where: short stacking energy: -190.663 Base-Backbone interact. energy: 0.163 local terms energy: -255.080446 where: bonds (distance) C4'-P energy: -49.166 bonds (distance) P-C4' energy: -60.464 flat angles C4'-P-C4' energy: -57.559 flat angles P-C4'-P energy: -42.566 tors. eta vs tors. theta energy: -45.325 Dist. restrs. and SS energy: 2.987 (S_DIST_RNA) chem. 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: -1130.368269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.368269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.194893 (E_RNA) where: Base-Base interactions energy: -782.139 where: short stacking energy: -318.840 Base-Backbone interact. energy: 0.032 local terms energy: -350.088308 where: bonds (distance) C4'-P energy: -67.740 bonds (distance) P-C4' energy: -63.214 flat angles C4'-P-C4' energy: -68.433 flat angles P-C4'-P energy: -49.742 tors. eta vs tors. theta energy: -100.960 Dist. restrs. and SS energy: 1.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -1060.574621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.574621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.099786 (E_RNA) where: Base-Base interactions energy: -716.111 where: short stacking energy: -307.298 Base-Backbone interact. energy: -1.007 local terms energy: -343.981633 where: bonds (distance) C4'-P energy: -65.509 bonds (distance) P-C4' energy: -69.935 flat angles C4'-P-C4' energy: -73.564 flat angles P-C4'-P energy: -37.822 tors. eta vs tors. theta energy: -97.152 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -1036.220935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.220935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.678354 (E_RNA) where: Base-Base interactions energy: -712.768 where: short stacking energy: -312.540 Base-Backbone interact. energy: -1.622 local terms energy: -324.288985 where: bonds (distance) C4'-P energy: -53.975 bonds (distance) P-C4' energy: -55.261 flat angles C4'-P-C4' energy: -68.008 flat angles P-C4'-P energy: -46.776 tors. eta vs tors. theta energy: -100.268 Dist. restrs. and SS energy: 2.457 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -1010.686757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1010.686757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1012.226752 (E_RNA) where: Base-Base interactions energy: -690.440 where: short stacking energy: -295.582 Base-Backbone interact. energy: -0.894 local terms energy: -320.892864 where: bonds (distance) C4'-P energy: -50.646 bonds (distance) P-C4' energy: -69.236 flat angles C4'-P-C4' energy: -60.709 flat angles P-C4'-P energy: -50.380 tors. eta vs tors. theta energy: -89.922 Dist. restrs. and SS energy: 1.540 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -955.678117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.678117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.542047 (E_RNA) where: Base-Base interactions energy: -645.836 where: short stacking energy: -272.770 Base-Backbone interact. energy: -2.315 local terms energy: -308.390495 where: bonds (distance) C4'-P energy: -53.717 bonds (distance) P-C4' energy: -67.807 flat angles C4'-P-C4' energy: -65.087 flat angles P-C4'-P energy: -36.694 tors. eta vs tors. theta energy: -85.087 Dist. restrs. and SS energy: 0.864 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -876.007026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.007026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.513600 (E_RNA) where: Base-Base interactions energy: -605.038 where: short stacking energy: -245.936 Base-Backbone interact. energy: -1.745 local terms energy: -269.730625 where: bonds (distance) C4'-P energy: -53.476 bonds (distance) P-C4' energy: -37.673 flat angles C4'-P-C4' energy: -61.051 flat angles P-C4'-P energy: -44.661 tors. eta vs tors. theta energy: -72.870 Dist. restrs. and SS energy: 0.507 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -842.145356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.145356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.310771 (E_RNA) where: Base-Base interactions energy: -593.595 where: short stacking energy: -251.360 Base-Backbone interact. energy: 0.655 local terms energy: -250.369852 where: bonds (distance) C4'-P energy: -49.422 bonds (distance) P-C4' energy: -47.022 flat angles C4'-P-C4' energy: -53.561 flat angles P-C4'-P energy: -36.776 tors. eta vs tors. theta energy: -63.589 Dist. restrs. and SS energy: 1.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -804.446055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.446055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.161144 (E_RNA) where: Base-Base interactions energy: -531.680 where: short stacking energy: -220.713 Base-Backbone interact. energy: 0.635 local terms energy: -274.115699 where: bonds (distance) C4'-P energy: -58.176 bonds (distance) P-C4' energy: -67.103 flat angles C4'-P-C4' energy: -58.613 flat angles P-C4'-P energy: -34.930 tors. eta vs tors. theta energy: -55.294 Dist. restrs. and SS energy: 0.715 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -786.008397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.008397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.982390 (E_RNA) where: Base-Base interactions energy: -529.574 where: short stacking energy: -204.126 Base-Backbone interact. energy: 1.188 local terms energy: -259.595861 where: bonds (distance) C4'-P energy: -51.234 bonds (distance) P-C4' energy: -52.981 flat angles C4'-P-C4' energy: -60.791 flat angles P-C4'-P energy: -33.498 tors. eta vs tors. theta energy: -61.092 Dist. restrs. and SS energy: 1.974 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -703.690453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.690453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.784283 (E_RNA) where: Base-Base interactions energy: -475.093 where: short stacking energy: -188.700 Base-Backbone interact. energy: 0.350 local terms energy: -230.041535 where: bonds (distance) C4'-P energy: -46.519 bonds (distance) P-C4' energy: -50.404 flat angles C4'-P-C4' energy: -48.711 flat angles P-C4'-P energy: -33.635 tors. eta vs tors. theta energy: -50.773 Dist. restrs. and SS energy: 1.094 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -1122.402582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1122.402582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1123.788828 (E_RNA) where: Base-Base interactions energy: -769.073 where: short stacking energy: -327.760 Base-Backbone interact. energy: -1.319 local terms energy: -353.395889 where: bonds (distance) C4'-P energy: -54.337 bonds (distance) P-C4' energy: -74.585 flat angles C4'-P-C4' energy: -77.081 flat angles P-C4'-P energy: -48.835 tors. eta vs tors. theta energy: -98.557 Dist. restrs. and SS energy: 1.386 (S_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: 441 Temperature: 0.950000 Total energy: -1073.375140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.375140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.670168 (E_RNA) where: Base-Base interactions energy: -739.307 where: short stacking energy: -307.783 Base-Backbone interact. energy: -1.162 local terms energy: -335.201879 where: bonds (distance) C4'-P energy: -63.688 bonds (distance) P-C4' energy: -60.013 flat angles C4'-P-C4' energy: -70.197 flat angles P-C4'-P energy: -44.940 tors. eta vs tors. theta energy: -96.364 Dist. restrs. and SS energy: 2.295 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -1020.149150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.149150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.042656 (E_RNA) where: Base-Base interactions energy: -712.628 where: short stacking energy: -288.507 Base-Backbone interact. energy: 0.561 local terms energy: -308.975658 where: bonds (distance) C4'-P energy: -56.024 bonds (distance) P-C4' energy: -64.586 flat angles C4'-P-C4' energy: -63.975 flat angles P-C4'-P energy: -41.393 tors. eta vs tors. theta energy: -82.998 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -1001.659773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.659773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.853045 (E_RNA) where: Base-Base interactions energy: -684.245 where: short stacking energy: -288.050 Base-Backbone interact. energy: -0.636 local terms energy: -318.971947 where: bonds (distance) C4'-P energy: -55.407 bonds (distance) P-C4' energy: -60.822 flat angles C4'-P-C4' energy: -65.423 flat angles P-C4'-P energy: -46.026 tors. eta vs tors. theta energy: -91.294 Dist. restrs. and SS energy: 2.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -950.609532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.609532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.290867 (E_RNA) where: Base-Base interactions energy: -660.131 where: short stacking energy: -262.339 Base-Backbone interact. energy: -1.151 local terms energy: -290.008397 where: bonds (distance) C4'-P energy: -56.432 bonds (distance) P-C4' energy: -50.934 flat angles C4'-P-C4' energy: -58.283 flat angles P-C4'-P energy: -46.616 tors. eta vs tors. theta energy: -77.744 Dist. restrs. and SS energy: 0.681 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -856.398410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -856.398410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -858.207848 (E_RNA) where: Base-Base interactions energy: -576.027 where: short stacking energy: -242.932 Base-Backbone interact. energy: -0.069 local terms energy: -282.111163 where: bonds (distance) C4'-P energy: -59.964 bonds (distance) P-C4' energy: -61.829 flat angles C4'-P-C4' energy: -56.162 flat angles P-C4'-P energy: -29.158 tors. eta vs tors. theta energy: -74.997 Dist. restrs. and SS energy: 1.809 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -854.838865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.838865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.557535 (E_RNA) where: Base-Base interactions energy: -582.344 where: short stacking energy: -241.991 Base-Backbone interact. energy: -0.286 local terms energy: -273.927370 where: bonds (distance) C4'-P energy: -53.967 bonds (distance) P-C4' energy: -53.372 flat angles C4'-P-C4' energy: -58.724 flat angles P-C4'-P energy: -36.990 tors. eta vs tors. theta energy: -70.873 Dist. restrs. and SS energy: 1.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -823.130157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.130157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.933536 (E_RNA) where: Base-Base interactions energy: -573.768 where: short stacking energy: -230.165 Base-Backbone interact. energy: -0.958 local terms energy: -249.207586 where: bonds (distance) C4'-P energy: -45.925 bonds (distance) P-C4' energy: -41.611 flat angles C4'-P-C4' energy: -57.516 flat angles P-C4'-P energy: -36.768 tors. eta vs tors. theta energy: -67.388 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -729.600777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.600777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.625856 (E_RNA) where: Base-Base interactions energy: -478.888 where: short stacking energy: -191.482 Base-Backbone interact. energy: -0.670 local terms energy: -254.067453 where: bonds (distance) C4'-P energy: -43.698 bonds (distance) P-C4' energy: -66.736 flat angles C4'-P-C4' energy: -55.071 flat angles P-C4'-P energy: -35.229 tors. eta vs tors. theta energy: -53.333 Dist. restrs. and SS energy: 4.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -736.627175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.627175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.580854 (E_RNA) where: Base-Base interactions energy: -508.773 where: short stacking energy: -201.097 Base-Backbone interact. energy: -1.184 local terms energy: -227.624121 where: bonds (distance) C4'-P energy: -50.789 bonds (distance) P-C4' energy: -57.846 flat angles C4'-P-C4' energy: -51.498 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -41.032 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -1115.450183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1115.450183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.274455 (E_RNA) where: Base-Base interactions energy: -769.372 where: short stacking energy: -313.267 Base-Backbone interact. energy: -1.665 local terms energy: -346.237650 where: bonds (distance) C4'-P energy: -59.881 bonds (distance) P-C4' energy: -58.878 flat angles C4'-P-C4' energy: -77.729 flat angles P-C4'-P energy: -54.649 tors. eta vs tors. theta energy: -95.100 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -1079.602743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.602743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.706073 (E_RNA) where: Base-Base interactions energy: -744.644 where: short stacking energy: -320.247 Base-Backbone interact. energy: -1.200 local terms energy: -334.862462 where: bonds (distance) C4'-P energy: -48.582 bonds (distance) P-C4' energy: -61.702 flat angles C4'-P-C4' energy: -70.369 flat angles P-C4'-P energy: -50.783 tors. eta vs tors. theta energy: -103.427 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -1009.720775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.720775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.877336 (E_RNA) where: Base-Base interactions energy: -697.779 where: short stacking energy: -282.561 Base-Backbone interact. energy: -1.762 local terms energy: -311.336133 where: bonds (distance) C4'-P energy: -52.365 bonds (distance) P-C4' energy: -64.712 flat angles C4'-P-C4' energy: -66.143 flat angles P-C4'-P energy: -39.473 tors. eta vs tors. theta energy: -88.643 Dist. restrs. and SS energy: 1.157 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -1018.176378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.176378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1020.424378 (E_RNA) where: Base-Base interactions energy: -701.032 where: short stacking energy: -294.158 Base-Backbone interact. energy: -1.568 local terms energy: -317.824501 where: bonds (distance) C4'-P energy: -56.214 bonds (distance) P-C4' energy: -56.261 flat angles C4'-P-C4' energy: -74.289 flat angles P-C4'-P energy: -38.006 tors. eta vs tors. theta energy: -93.055 Dist. restrs. and SS energy: 2.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -935.259902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.259902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.016050 (E_RNA) where: Base-Base interactions energy: -651.594 where: short stacking energy: -260.280 Base-Backbone interact. energy: -0.271 local terms energy: -285.151361 where: bonds (distance) C4'-P energy: -48.181 bonds (distance) P-C4' energy: -57.402 flat angles C4'-P-C4' energy: -56.037 flat angles P-C4'-P energy: -44.986 tors. eta vs tors. theta energy: -78.544 Dist. restrs. and SS energy: 1.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -863.267621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.267621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.881484 (E_RNA) where: Base-Base interactions energy: -570.345 where: short stacking energy: -232.915 Base-Backbone interact. energy: -0.566 local terms energy: -292.970187 where: bonds (distance) C4'-P energy: -60.517 bonds (distance) P-C4' energy: -58.625 flat angles C4'-P-C4' energy: -67.998 flat angles P-C4'-P energy: -41.706 tors. eta vs tors. theta energy: -64.125 Dist. restrs. and SS energy: 0.614 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -861.311688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.311688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -862.837431 (E_RNA) where: Base-Base interactions energy: -592.862 where: short stacking energy: -239.407 Base-Backbone interact. energy: 1.932 local terms energy: -271.907532 where: bonds (distance) C4'-P energy: -53.443 bonds (distance) P-C4' energy: -54.361 flat angles C4'-P-C4' energy: -51.550 flat angles P-C4'-P energy: -40.747 tors. eta vs tors. theta energy: -71.807 Dist. restrs. and SS energy: 1.526 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -783.680639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.680639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.002734 (E_RNA) where: Base-Base interactions energy: -518.291 where: short stacking energy: -210.968 Base-Backbone interact. energy: -0.508 local terms energy: -265.203151 where: bonds (distance) C4'-P energy: -61.938 bonds (distance) P-C4' energy: -49.118 flat angles C4'-P-C4' energy: -57.508 flat angles P-C4'-P energy: -43.829 tors. eta vs tors. theta energy: -52.811 Dist. restrs. and SS energy: 0.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -703.225245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.225245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.389989 (E_RNA) where: Base-Base interactions energy: -455.979 where: short stacking energy: -180.689 Base-Backbone interact. energy: -0.814 local terms energy: -250.596917 where: bonds (distance) C4'-P energy: -59.371 bonds (distance) P-C4' energy: -59.929 flat angles C4'-P-C4' energy: -50.590 flat angles P-C4'-P energy: -35.698 tors. eta vs tors. theta energy: -45.010 Dist. restrs. and SS energy: 4.165 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -720.698868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.698868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.519930 (E_RNA) where: Base-Base interactions energy: -494.860 where: short stacking energy: -187.656 Base-Backbone interact. energy: -1.930 local terms energy: -224.730558 where: bonds (distance) C4'-P energy: -43.196 bonds (distance) P-C4' energy: -52.705 flat angles C4'-P-C4' energy: -48.426 flat angles P-C4'-P energy: -25.772 tors. eta vs tors. theta energy: -54.632 Dist. restrs. and SS energy: 0.821 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -1143.806055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1143.806055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.885842 (E_RNA) where: Base-Base interactions energy: -800.013 where: short stacking energy: -318.502 Base-Backbone interact. energy: -0.536 local terms energy: -344.337489 where: bonds (distance) C4'-P energy: -48.649 bonds (distance) P-C4' energy: -68.483 flat angles C4'-P-C4' energy: -78.221 flat angles P-C4'-P energy: -53.455 tors. eta vs tors. theta energy: -95.529 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -1074.787242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1074.787242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.486196 (E_RNA) where: Base-Base interactions energy: -727.769 where: short stacking energy: -296.855 Base-Backbone interact. energy: 1.550 local terms energy: -349.267391 where: bonds (distance) C4'-P energy: -63.609 bonds (distance) P-C4' energy: -72.967 flat angles C4'-P-C4' energy: -68.961 flat angles P-C4'-P energy: -47.942 tors. eta vs tors. theta energy: -95.789 Dist. restrs. and SS energy: 0.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -1031.858656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1031.858656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1032.967165 (E_RNA) where: Base-Base interactions energy: -696.033 where: short stacking energy: -286.774 Base-Backbone interact. energy: -1.308 local terms energy: -335.626056 where: bonds (distance) C4'-P energy: -60.297 bonds (distance) P-C4' energy: -65.032 flat angles C4'-P-C4' energy: -71.894 flat angles P-C4'-P energy: -39.764 tors. eta vs tors. theta energy: -98.638 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -1012.016376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1012.016376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.032942 (E_RNA) where: Base-Base interactions energy: -706.464 where: short stacking energy: -276.060 Base-Backbone interact. energy: -1.257 local terms energy: -305.311835 where: bonds (distance) C4'-P energy: -47.140 bonds (distance) P-C4' energy: -62.234 flat angles C4'-P-C4' energy: -64.631 flat angles P-C4'-P energy: -45.786 tors. eta vs tors. theta energy: -85.521 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -884.344065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.344065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.968433 (E_RNA) where: Base-Base interactions energy: -593.897 where: short stacking energy: -250.770 Base-Backbone interact. energy: 0.276 local terms energy: -292.347815 where: bonds (distance) C4'-P energy: -59.682 bonds (distance) P-C4' energy: -58.675 flat angles C4'-P-C4' energy: -68.953 flat angles P-C4'-P energy: -44.721 tors. eta vs tors. theta energy: -60.317 Dist. restrs. and SS energy: 1.624 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -915.152803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.152803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -917.115352 (E_RNA) where: Base-Base interactions energy: -628.287 where: short stacking energy: -250.661 Base-Backbone interact. energy: -2.195 local terms energy: -286.633235 where: bonds (distance) C4'-P energy: -54.570 bonds (distance) P-C4' energy: -58.511 flat angles C4'-P-C4' energy: -55.934 flat angles P-C4'-P energy: -45.090 tors. eta vs tors. theta energy: -72.528 Dist. restrs. and SS energy: 1.963 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -846.488042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.488042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.561208 (E_RNA) where: Base-Base interactions energy: -571.047 where: short stacking energy: -218.644 Base-Backbone interact. energy: 0.026 local terms energy: -277.540176 where: bonds (distance) C4'-P energy: -55.102 bonds (distance) P-C4' energy: -63.527 flat angles C4'-P-C4' energy: -60.177 flat angles P-C4'-P energy: -35.222 tors. eta vs tors. theta energy: -63.512 Dist. restrs. and SS energy: 2.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -788.489484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.489484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.657277 (E_RNA) where: Base-Base interactions energy: -523.163 where: short stacking energy: -210.278 Base-Backbone interact. energy: -3.171 local terms energy: -263.323119 where: bonds (distance) C4'-P energy: -45.868 bonds (distance) P-C4' energy: -56.369 flat angles C4'-P-C4' energy: -59.010 flat angles P-C4'-P energy: -39.754 tors. eta vs tors. theta energy: -62.322 Dist. restrs. and SS energy: 1.168 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -752.967960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.967960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.175579 (E_RNA) where: Base-Base interactions energy: -503.724 where: short stacking energy: -203.475 Base-Backbone interact. energy: 0.165 local terms energy: -250.617186 where: bonds (distance) C4'-P energy: -49.845 bonds (distance) P-C4' energy: -52.000 flat angles C4'-P-C4' energy: -58.993 flat angles P-C4'-P energy: -27.180 tors. eta vs tors. theta energy: -62.599 Dist. restrs. and SS energy: 1.208 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -748.808757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.808757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.293612 (E_RNA) where: Base-Base interactions energy: -525.311 where: short stacking energy: -213.821 Base-Backbone interact. energy: -2.169 local terms energy: -221.814061 where: bonds (distance) C4'-P energy: -42.396 bonds (distance) P-C4' energy: -47.495 flat angles C4'-P-C4' energy: -56.699 flat angles P-C4'-P energy: -27.127 tors. eta vs tors. theta energy: -48.097 Dist. restrs. and SS energy: 0.485 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -1142.152074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1142.152074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1142.327822 (E_RNA) where: Base-Base interactions energy: -787.232 where: short stacking energy: -325.494 Base-Backbone interact. energy: -0.126 local terms energy: -354.970170 where: bonds (distance) C4'-P energy: -66.550 bonds (distance) P-C4' energy: -64.014 flat angles C4'-P-C4' energy: -75.282 flat angles P-C4'-P energy: -47.241 tors. eta vs tors. theta energy: -101.884 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -1066.832539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1066.832539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.914438 (E_RNA) where: Base-Base interactions energy: -715.968 where: short stacking energy: -316.401 Base-Backbone interact. energy: -0.923 local terms energy: -351.023214 where: bonds (distance) C4'-P energy: -55.061 bonds (distance) P-C4' energy: -74.294 flat angles C4'-P-C4' energy: -75.036 flat angles P-C4'-P energy: -48.913 tors. eta vs tors. theta energy: -97.719 Dist. restrs. and SS energy: 1.082 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -1049.279204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.279204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1050.215132 (E_RNA) where: Base-Base interactions energy: -719.185 where: short stacking energy: -295.845 Base-Backbone interact. energy: -2.096 local terms energy: -328.934105 where: bonds (distance) C4'-P energy: -59.144 bonds (distance) P-C4' energy: -57.553 flat angles C4'-P-C4' energy: -61.764 flat angles P-C4'-P energy: -51.475 tors. eta vs tors. theta energy: -98.998 Dist. restrs. and SS energy: 0.936 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -1007.352115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1007.352115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.422932 (E_RNA) where: Base-Base interactions energy: -694.228 where: short stacking energy: -291.593 Base-Backbone interact. energy: -1.698 local terms energy: -313.497290 where: bonds (distance) C4'-P energy: -59.389 bonds (distance) P-C4' energy: -53.014 flat angles C4'-P-C4' energy: -64.355 flat angles P-C4'-P energy: -50.450 tors. eta vs tors. theta energy: -86.290 Dist. restrs. and SS energy: 2.071 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -884.500300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.500300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.293319 (E_RNA) where: Base-Base interactions energy: -608.751 where: short stacking energy: -250.075 Base-Backbone interact. energy: 1.263 local terms energy: -277.805811 where: bonds (distance) C4'-P energy: -53.032 bonds (distance) P-C4' energy: -55.292 flat angles C4'-P-C4' energy: -64.586 flat angles P-C4'-P energy: -42.749 tors. eta vs tors. theta energy: -62.147 Dist. restrs. and SS energy: 0.793 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -873.681047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.681047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.935420 (E_RNA) where: Base-Base interactions energy: -599.655 where: short stacking energy: -247.010 Base-Backbone interact. energy: -1.739 local terms energy: -273.541734 where: bonds (distance) C4'-P energy: -55.618 bonds (distance) P-C4' energy: -46.193 flat angles C4'-P-C4' energy: -60.382 flat angles P-C4'-P energy: -41.249 tors. eta vs tors. theta energy: -70.101 Dist. restrs. and SS energy: 1.254 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -869.430082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.430082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.055907 (E_RNA) where: Base-Base interactions energy: -594.793 where: short stacking energy: -250.140 Base-Backbone interact. energy: 1.323 local terms energy: -277.585873 where: bonds (distance) C4'-P energy: -50.708 bonds (distance) P-C4' energy: -47.362 flat angles C4'-P-C4' energy: -65.852 flat angles P-C4'-P energy: -43.361 tors. eta vs tors. theta energy: -70.304 Dist. restrs. and SS energy: 1.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -772.707561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.707561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.884924 (E_RNA) where: Base-Base interactions energy: -515.634 where: short stacking energy: -217.832 Base-Backbone interact. energy: -0.521 local terms energy: -257.729120 where: bonds (distance) C4'-P energy: -47.572 bonds (distance) P-C4' energy: -53.962 flat angles C4'-P-C4' energy: -61.011 flat angles P-C4'-P energy: -41.153 tors. eta vs tors. theta energy: -54.031 Dist. restrs. and SS energy: 1.177 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -804.908295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.908295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.202264 (E_RNA) where: Base-Base interactions energy: -545.145 where: short stacking energy: -210.533 Base-Backbone interact. energy: 0.726 local terms energy: -260.782531 where: bonds (distance) C4'-P energy: -58.019 bonds (distance) P-C4' energy: -46.982 flat angles C4'-P-C4' energy: -61.733 flat angles P-C4'-P energy: -41.005 tors. eta vs tors. theta energy: -53.044 Dist. restrs. and SS energy: 0.294 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -742.265355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.265355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.594218 (E_RNA) where: Base-Base interactions energy: -518.001 where: short stacking energy: -198.972 Base-Backbone interact. energy: 0.737 local terms energy: -226.329997 where: bonds (distance) C4'-P energy: -45.965 bonds (distance) P-C4' energy: -37.729 flat angles C4'-P-C4' energy: -51.981 flat angles P-C4'-P energy: -32.173 tors. eta vs tors. theta energy: -58.482 Dist. restrs. and SS energy: 1.329 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -1146.174939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1146.174939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.059444 (E_RNA) where: Base-Base interactions energy: -792.125 where: short stacking energy: -327.352 Base-Backbone interact. energy: -0.957 local terms energy: -353.977427 where: bonds (distance) C4'-P energy: -65.446 bonds (distance) P-C4' energy: -65.659 flat angles C4'-P-C4' energy: -76.926 flat angles P-C4'-P energy: -48.165 tors. eta vs tors. theta energy: -97.781 Dist. restrs. and SS energy: 0.885 (S_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: 445 Temperature: 0.950000 Total energy: -1067.681718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.681718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1068.811743 (E_RNA) where: Base-Base interactions energy: -722.825 where: short stacking energy: -304.643 Base-Backbone interact. energy: -0.061 local terms energy: -345.926270 where: bonds (distance) C4'-P energy: -55.517 bonds (distance) P-C4' energy: -67.731 flat angles C4'-P-C4' energy: -72.081 flat angles P-C4'-P energy: -53.111 tors. eta vs tors. theta energy: -97.486 Dist. restrs. and SS energy: 1.130 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -1043.178390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.178390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.891627 (E_RNA) where: Base-Base interactions energy: -712.365 where: short stacking energy: -297.293 Base-Backbone interact. energy: -0.834 local terms energy: -331.692634 where: bonds (distance) C4'-P energy: -69.306 bonds (distance) P-C4' energy: -62.973 flat angles C4'-P-C4' energy: -66.457 flat angles P-C4'-P energy: -44.220 tors. eta vs tors. theta energy: -88.737 Dist. restrs. and SS energy: 1.713 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -992.620203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.620203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.661399 (E_RNA) where: Base-Base interactions energy: -688.708 where: short stacking energy: -286.127 Base-Backbone interact. energy: -0.863 local terms energy: -304.090189 where: bonds (distance) C4'-P energy: -56.986 bonds (distance) P-C4' energy: -50.985 flat angles C4'-P-C4' energy: -60.892 flat angles P-C4'-P energy: -45.690 tors. eta vs tors. theta energy: -89.538 Dist. restrs. and SS energy: 1.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -951.546760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -951.546760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.111616 (E_RNA) where: Base-Base interactions energy: -661.530 where: short stacking energy: -256.088 Base-Backbone interact. energy: -2.729 local terms energy: -287.852383 where: bonds (distance) C4'-P energy: -53.116 bonds (distance) P-C4' energy: -57.592 flat angles C4'-P-C4' energy: -54.557 flat angles P-C4'-P energy: -44.359 tors. eta vs tors. theta energy: -78.228 Dist. restrs. and SS energy: 0.565 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -896.029411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.029411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.853587 (E_RNA) where: Base-Base interactions energy: -613.139 where: short stacking energy: -245.336 Base-Backbone interact. energy: -1.150 local terms energy: -283.564643 where: bonds (distance) C4'-P energy: -63.800 bonds (distance) P-C4' energy: -57.366 flat angles C4'-P-C4' energy: -65.001 flat angles P-C4'-P energy: -29.221 tors. eta vs tors. theta energy: -68.178 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -894.711538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -894.711538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -895.599709 (E_RNA) where: Base-Base interactions energy: -609.235 where: short stacking energy: -231.117 Base-Backbone interact. energy: 1.157 local terms energy: -287.521335 where: bonds (distance) C4'-P energy: -57.259 bonds (distance) P-C4' energy: -61.918 flat angles C4'-P-C4' energy: -57.054 flat angles P-C4'-P energy: -40.681 tors. eta vs tors. theta energy: -70.610 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -827.600719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.600719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.442470 (E_RNA) where: Base-Base interactions energy: -557.884 where: short stacking energy: -230.134 Base-Backbone interact. energy: -1.446 local terms energy: -269.112413 where: bonds (distance) C4'-P energy: -50.303 bonds (distance) P-C4' energy: -56.171 flat angles C4'-P-C4' energy: -58.059 flat angles P-C4'-P energy: -40.550 tors. eta vs tors. theta energy: -64.030 Dist. restrs. and SS energy: 0.842 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -759.951103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.951103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.287945 (E_RNA) where: Base-Base interactions energy: -501.803 where: short stacking energy: -199.473 Base-Backbone interact. energy: 0.892 local terms energy: -260.377168 where: bonds (distance) C4'-P energy: -60.612 bonds (distance) P-C4' energy: -49.753 flat angles C4'-P-C4' energy: -59.697 flat angles P-C4'-P energy: -40.414 tors. eta vs tors. theta energy: -49.901 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -726.671864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.671864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.858702 (E_RNA) where: Base-Base interactions energy: -508.618 where: short stacking energy: -204.235 Base-Backbone interact. energy: -0.259 local terms energy: -218.981969 where: bonds (distance) C4'-P energy: -40.913 bonds (distance) P-C4' energy: -48.971 flat angles C4'-P-C4' energy: -48.171 flat angles P-C4'-P energy: -35.414 tors. eta vs tors. theta energy: -45.513 Dist. restrs. and SS energy: 1.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -1154.282128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1154.282128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1154.775200 (E_RNA) where: Base-Base interactions energy: -804.533 where: short stacking energy: -320.921 Base-Backbone interact. energy: 0.277 local terms energy: -350.518573 where: bonds (distance) C4'-P energy: -70.216 bonds (distance) P-C4' energy: -60.593 flat angles C4'-P-C4' energy: -74.580 flat angles P-C4'-P energy: -47.120 tors. eta vs tors. theta energy: -98.009 Dist. restrs. and SS energy: 0.493 (S_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: 446 Temperature: 0.950000 Total energy: -1078.661715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1078.661715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.567043 (E_RNA) where: Base-Base interactions energy: -730.791 where: short stacking energy: -314.139 Base-Backbone interact. energy: -0.815 local terms energy: -348.960487 where: bonds (distance) C4'-P energy: -57.350 bonds (distance) P-C4' energy: -64.552 flat angles C4'-P-C4' energy: -68.202 flat angles P-C4'-P energy: -58.649 tors. eta vs tors. theta energy: -100.208 Dist. restrs. and SS energy: 1.905 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -1041.630251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.630251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.117646 (E_RNA) where: Base-Base interactions energy: -694.423 where: short stacking energy: -299.332 Base-Backbone interact. energy: -0.967 local terms energy: -347.727093 where: bonds (distance) C4'-P energy: -62.067 bonds (distance) P-C4' energy: -67.895 flat angles C4'-P-C4' energy: -72.877 flat angles P-C4'-P energy: -52.148 tors. eta vs tors. theta energy: -92.739 Dist. restrs. and SS energy: 1.487 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -995.706003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -995.706003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.652802 (E_RNA) where: Base-Base interactions energy: -681.741 where: short stacking energy: -280.562 Base-Backbone interact. energy: 1.510 local terms energy: -316.421348 where: bonds (distance) C4'-P energy: -48.695 bonds (distance) P-C4' energy: -64.267 flat angles C4'-P-C4' energy: -72.012 flat angles P-C4'-P energy: -38.309 tors. eta vs tors. theta energy: -93.139 Dist. restrs. and SS energy: 0.947 (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: 8 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -938.957304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.957304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -940.791219 (E_RNA) where: Base-Base interactions energy: -647.683 where: short stacking energy: -265.935 Base-Backbone interact. energy: -2.826 local terms energy: -290.281877 where: bonds (distance) C4'-P energy: -55.179 bonds (distance) P-C4' energy: -55.160 flat angles C4'-P-C4' energy: -59.383 flat angles P-C4'-P energy: -43.905 tors. eta vs tors. theta energy: -76.655 Dist. restrs. and SS energy: 1.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -913.949334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -913.949334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -915.933829 (E_RNA) where: Base-Base interactions energy: -623.437 where: short stacking energy: -261.327 Base-Backbone interact. energy: -0.569 local terms energy: -291.928011 where: bonds (distance) C4'-P energy: -55.809 bonds (distance) P-C4' energy: -60.959 flat angles C4'-P-C4' energy: -63.352 flat angles P-C4'-P energy: -28.919 tors. eta vs tors. theta energy: -82.889 Dist. restrs. and SS energy: 1.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -871.490319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.490319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.990675 (E_RNA) where: Base-Base interactions energy: -596.802 where: short stacking energy: -240.845 Base-Backbone interact. energy: -2.172 local terms energy: -273.016771 where: bonds (distance) C4'-P energy: -50.652 bonds (distance) P-C4' energy: -54.672 flat angles C4'-P-C4' energy: -67.022 flat angles P-C4'-P energy: -32.652 tors. eta vs tors. theta energy: -68.019 Dist. restrs. and SS energy: 0.500 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -855.267900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -855.267900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -855.940835 (E_RNA) where: Base-Base interactions energy: -580.835 where: short stacking energy: -237.382 Base-Backbone interact. energy: -0.456 local terms energy: -274.649332 where: bonds (distance) C4'-P energy: -56.530 bonds (distance) P-C4' energy: -50.711 flat angles C4'-P-C4' energy: -59.304 flat angles P-C4'-P energy: -43.111 tors. eta vs tors. theta energy: -64.994 Dist. restrs. and SS energy: 0.673 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -764.111809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.111809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.641469 (E_RNA) where: Base-Base interactions energy: -515.577 where: short stacking energy: -204.756 Base-Backbone interact. energy: 2.090 local terms energy: -255.154943 where: bonds (distance) C4'-P energy: -51.137 bonds (distance) P-C4' energy: -48.519 flat angles C4'-P-C4' energy: -54.545 flat angles P-C4'-P energy: -47.471 tors. eta vs tors. theta energy: -53.483 Dist. restrs. and SS energy: 4.530 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -722.009676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.009676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.273244 (E_RNA) where: Base-Base interactions energy: -523.816 where: short stacking energy: -196.632 Base-Backbone interact. energy: 1.900 local terms energy: -200.357651 where: bonds (distance) C4'-P energy: -55.646 bonds (distance) P-C4' energy: -40.915 flat angles C4'-P-C4' energy: -42.953 flat angles P-C4'-P energy: -20.454 tors. eta vs tors. theta energy: -40.390 Dist. restrs. and SS energy: 0.264 (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: 447 Temperature: 0.900000 Total energy: -1130.678108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.678108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.322503 (E_RNA) where: Base-Base interactions energy: -782.792 where: short stacking energy: -296.302 Base-Backbone interact. energy: -0.646 local terms energy: -347.885216 where: bonds (distance) C4'-P energy: -68.692 bonds (distance) P-C4' energy: -68.000 flat angles C4'-P-C4' energy: -70.842 flat angles P-C4'-P energy: -49.917 tors. eta vs tors. theta energy: -90.433 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -1053.709348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1053.709348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.945242 (E_RNA) where: Base-Base interactions energy: -711.626 where: short stacking energy: -296.133 Base-Backbone interact. energy: -1.859 local terms energy: -341.460269 where: bonds (distance) C4'-P energy: -70.890 bonds (distance) P-C4' energy: -64.626 flat angles C4'-P-C4' energy: -68.385 flat angles P-C4'-P energy: -45.767 tors. eta vs tors. theta energy: -91.792 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -1067.280779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1067.280779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.945184 (E_RNA) where: Base-Base interactions energy: -737.112 where: short stacking energy: -313.752 Base-Backbone interact. energy: -1.510 local terms energy: -329.322338 where: bonds (distance) C4'-P energy: -62.273 bonds (distance) P-C4' energy: -56.200 flat angles C4'-P-C4' energy: -69.437 flat angles P-C4'-P energy: -45.555 tors. eta vs tors. theta energy: -95.857 Dist. restrs. and SS energy: 0.664 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -1001.649593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1001.649593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1002.224297 (E_RNA) where: Base-Base interactions energy: -677.173 where: short stacking energy: -293.119 Base-Backbone interact. energy: -0.473 local terms energy: -324.577645 where: bonds (distance) C4'-P energy: -64.344 bonds (distance) P-C4' energy: -50.068 flat angles C4'-P-C4' energy: -68.036 flat angles P-C4'-P energy: -47.116 tors. eta vs tors. theta energy: -95.014 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -978.881823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -978.881823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -980.269142 (E_RNA) where: Base-Base interactions energy: -684.944 where: short stacking energy: -276.995 Base-Backbone interact. energy: 0.427 local terms energy: -295.752087 where: bonds (distance) C4'-P energy: -55.139 bonds (distance) P-C4' energy: -51.498 flat angles C4'-P-C4' energy: -59.120 flat angles P-C4'-P energy: -44.780 tors. eta vs tors. theta energy: -85.214 Dist. restrs. and SS energy: 1.387 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -887.481943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.481943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.740860 (E_RNA) where: Base-Base interactions energy: -605.366 where: short stacking energy: -242.135 Base-Backbone interact. energy: -0.320 local terms energy: -284.054934 where: bonds (distance) C4'-P energy: -57.075 bonds (distance) P-C4' energy: -58.956 flat angles C4'-P-C4' energy: -62.107 flat angles P-C4'-P energy: -37.233 tors. eta vs tors. theta energy: -68.684 Dist. restrs. and SS energy: 2.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -865.556817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -865.556817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.040522 (E_RNA) where: Base-Base interactions energy: -582.452 where: short stacking energy: -238.564 Base-Backbone interact. energy: -2.251 local terms energy: -282.338107 where: bonds (distance) C4'-P energy: -59.348 bonds (distance) P-C4' energy: -56.502 flat angles C4'-P-C4' energy: -61.445 flat angles P-C4'-P energy: -35.159 tors. eta vs tors. theta energy: -69.884 Dist. restrs. and SS energy: 1.484 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -793.352200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.352200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.028836 (E_RNA) where: Base-Base interactions energy: -555.536 where: short stacking energy: -216.547 Base-Backbone interact. energy: -0.987 local terms energy: -237.505696 where: bonds (distance) C4'-P energy: -47.496 bonds (distance) P-C4' energy: -46.525 flat angles C4'-P-C4' energy: -55.368 flat angles P-C4'-P energy: -23.057 tors. eta vs tors. theta energy: -65.059 Dist. restrs. and SS energy: 0.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -777.844308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.844308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.471424 (E_RNA) where: Base-Base interactions energy: -539.902 where: short stacking energy: -217.763 Base-Backbone interact. energy: 0.351 local terms energy: -238.921006 where: bonds (distance) C4'-P energy: -46.846 bonds (distance) P-C4' energy: -46.165 flat angles C4'-P-C4' energy: -48.360 flat angles P-C4'-P energy: -43.818 tors. eta vs tors. theta energy: -53.732 Dist. restrs. and SS energy: 0.627 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -707.801016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.801016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.013254 (E_RNA) where: Base-Base interactions energy: -452.874 where: short stacking energy: -193.348 Base-Backbone interact. energy: -0.297 local terms energy: -255.842064 where: bonds (distance) C4'-P energy: -55.159 bonds (distance) P-C4' energy: -58.166 flat angles C4'-P-C4' energy: -51.207 flat angles P-C4'-P energy: -34.023 tors. eta vs tors. theta energy: -57.286 Dist. restrs. and SS energy: 1.212 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -1147.809850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.809850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.996685 (E_RNA) where: Base-Base interactions energy: -809.060 where: short stacking energy: -328.442 Base-Backbone interact. energy: -0.914 local terms energy: -338.022792 where: bonds (distance) C4'-P energy: -62.783 bonds (distance) P-C4' energy: -59.005 flat angles C4'-P-C4' energy: -78.409 flat angles P-C4'-P energy: -42.334 tors. eta vs tors. theta energy: -95.492 Dist. restrs. and SS energy: 0.187 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -1042.558250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.558250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.693941 (E_RNA) where: Base-Base interactions energy: -702.129 where: short stacking energy: -300.986 Base-Backbone interact. energy: -0.124 local terms energy: -341.441234 where: bonds (distance) C4'-P energy: -72.674 bonds (distance) P-C4' energy: -60.661 flat angles C4'-P-C4' energy: -72.751 flat angles P-C4'-P energy: -40.404 tors. eta vs tors. theta energy: -94.952 Dist. restrs. and SS energy: 1.136 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -1052.549272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.549272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.189320 (E_RNA) where: Base-Base interactions energy: -713.158 where: short stacking energy: -305.994 Base-Backbone interact. energy: 0.145 local terms energy: -340.176033 where: bonds (distance) C4'-P energy: -55.588 bonds (distance) P-C4' energy: -68.674 flat angles C4'-P-C4' energy: -71.531 flat angles P-C4'-P energy: -40.870 tors. eta vs tors. theta energy: -103.513 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -1008.676401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1008.676401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1009.201896 (E_RNA) where: Base-Base interactions energy: -682.732 where: short stacking energy: -284.492 Base-Backbone interact. energy: -1.484 local terms energy: -324.985918 where: bonds (distance) C4'-P energy: -51.451 bonds (distance) P-C4' energy: -69.135 flat angles C4'-P-C4' energy: -72.089 flat angles P-C4'-P energy: -46.266 tors. eta vs tors. theta energy: -86.045 Dist. restrs. and SS energy: 0.525 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -942.980401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -942.980401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -945.085151 (E_RNA) where: Base-Base interactions energy: -639.278 where: short stacking energy: -264.920 Base-Backbone interact. energy: -1.050 local terms energy: -304.757394 where: bonds (distance) C4'-P energy: -55.847 bonds (distance) P-C4' energy: -59.831 flat angles C4'-P-C4' energy: -65.400 flat angles P-C4'-P energy: -36.804 tors. eta vs tors. theta energy: -86.874 Dist. restrs. and SS energy: 2.105 (S_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: 448 Temperature: 1.150000 Total energy: -889.771371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.771371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.621042 (E_RNA) where: Base-Base interactions energy: -625.929 where: short stacking energy: -237.843 Base-Backbone interact. energy: -1.478 local terms energy: -263.214684 where: bonds (distance) C4'-P energy: -54.966 bonds (distance) P-C4' energy: -47.733 flat angles C4'-P-C4' energy: -56.205 flat angles P-C4'-P energy: -32.381 tors. eta vs tors. theta energy: -71.928 Dist. restrs. and SS energy: 0.850 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -854.172241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.172241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.971604 (E_RNA) where: Base-Base interactions energy: -577.175 where: short stacking energy: -239.409 Base-Backbone interact. energy: -0.607 local terms energy: -277.189387 where: bonds (distance) C4'-P energy: -48.884 bonds (distance) P-C4' energy: -60.013 flat angles C4'-P-C4' energy: -57.271 flat angles P-C4'-P energy: -41.160 tors. eta vs tors. theta energy: -69.862 Dist. restrs. and SS energy: 0.799 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -820.126583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.126583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.774631 (E_RNA) where: Base-Base interactions energy: -554.985 where: short stacking energy: -222.756 Base-Backbone interact. energy: -1.487 local terms energy: -265.303160 where: bonds (distance) C4'-P energy: -62.195 bonds (distance) P-C4' energy: -46.061 flat angles C4'-P-C4' energy: -65.781 flat angles P-C4'-P energy: -29.808 tors. eta vs tors. theta energy: -61.458 Dist. restrs. and SS energy: 1.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -759.115104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.115104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.896459 (E_RNA) where: Base-Base interactions energy: -490.507 where: short stacking energy: -197.957 Base-Backbone interact. energy: -1.570 local terms energy: -267.819607 where: bonds (distance) C4'-P energy: -60.081 bonds (distance) P-C4' energy: -59.720 flat angles C4'-P-C4' energy: -54.662 flat angles P-C4'-P energy: -39.582 tors. eta vs tors. theta energy: -53.775 Dist. restrs. and SS energy: 0.781 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -749.700728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.700728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.363120 (E_RNA) where: Base-Base interactions energy: -526.998 where: short stacking energy: -205.019 Base-Backbone interact. energy: -0.143 local terms energy: -223.222601 where: bonds (distance) C4'-P energy: -57.916 bonds (distance) P-C4' energy: -30.517 flat angles C4'-P-C4' energy: -48.984 flat angles P-C4'-P energy: -37.112 tors. eta vs tors. theta energy: -48.692 Dist. restrs. and SS energy: 0.662 (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: 449 Temperature: 0.900000 Total energy: -1133.272210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.272210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1134.308002 (E_RNA) where: Base-Base interactions energy: -775.335 where: short stacking energy: -320.119 Base-Backbone interact. energy: -0.357 local terms energy: -358.616157 where: bonds (distance) C4'-P energy: -62.150 bonds (distance) P-C4' energy: -65.921 flat angles C4'-P-C4' energy: -72.920 flat angles P-C4'-P energy: -52.947 tors. eta vs tors. theta energy: -104.679 Dist. restrs. and SS energy: 1.036 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -1056.164440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.164440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.400555 (E_RNA) where: Base-Base interactions energy: -722.044 where: short stacking energy: -310.701 Base-Backbone interact. energy: -1.109 local terms energy: -334.248156 where: bonds (distance) C4'-P energy: -69.121 bonds (distance) P-C4' energy: -64.854 flat angles C4'-P-C4' energy: -69.376 flat angles P-C4'-P energy: -38.058 tors. eta vs tors. theta energy: -92.840 Dist. restrs. and SS energy: 1.236 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -1050.224335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.224335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.550213 (E_RNA) where: Base-Base interactions energy: -728.168 where: short stacking energy: -303.048 Base-Backbone interact. energy: -0.518 local terms energy: -323.864620 where: bonds (distance) C4'-P energy: -62.231 bonds (distance) P-C4' energy: -52.793 flat angles C4'-P-C4' energy: -59.564 flat angles P-C4'-P energy: -49.852 tors. eta vs tors. theta energy: -99.424 Dist. restrs. and SS energy: 2.326 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -1011.088089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.088089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1011.772218 (E_RNA) where: Base-Base interactions energy: -688.479 where: short stacking energy: -293.121 Base-Backbone interact. energy: 1.119 local terms energy: -324.412167 where: bonds (distance) C4'-P energy: -56.082 bonds (distance) P-C4' energy: -64.881 flat angles C4'-P-C4' energy: -74.360 flat angles P-C4'-P energy: -41.278 tors. eta vs tors. theta energy: -87.811 Dist. restrs. and SS energy: 0.684 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -912.089454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.089454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.213030 (E_RNA) where: Base-Base interactions energy: -620.471 where: short stacking energy: -252.918 Base-Backbone interact. energy: -0.905 local terms energy: -291.836668 where: bonds (distance) C4'-P energy: -63.801 bonds (distance) P-C4' energy: -52.071 flat angles C4'-P-C4' energy: -66.788 flat angles P-C4'-P energy: -32.860 tors. eta vs tors. theta energy: -76.317 Dist. restrs. and SS energy: 1.124 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -888.199999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.199999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -889.811013 (E_RNA) where: Base-Base interactions energy: -613.882 where: short stacking energy: -245.053 Base-Backbone interact. energy: -0.001 local terms energy: -275.927276 where: bonds (distance) C4'-P energy: -59.393 bonds (distance) P-C4' energy: -63.196 flat angles C4'-P-C4' energy: -54.720 flat angles P-C4'-P energy: -27.366 tors. eta vs tors. theta energy: -71.252 Dist. restrs. and SS energy: 1.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -838.916524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.916524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.153875 (E_RNA) where: Base-Base interactions energy: -564.702 where: short stacking energy: -228.978 Base-Backbone interact. energy: -0.507 local terms energy: -274.945481 where: bonds (distance) C4'-P energy: -55.495 bonds (distance) P-C4' energy: -60.991 flat angles C4'-P-C4' energy: -61.675 flat angles P-C4'-P energy: -39.414 tors. eta vs tors. theta energy: -57.370 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -785.856196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.856196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.003313 (E_RNA) where: Base-Base interactions energy: -533.222 where: short stacking energy: -217.030 Base-Backbone interact. energy: 0.651 local terms energy: -255.432627 where: bonds (distance) C4'-P energy: -47.982 bonds (distance) P-C4' energy: -44.801 flat angles C4'-P-C4' energy: -61.990 flat angles P-C4'-P energy: -42.718 tors. eta vs tors. theta energy: -57.942 Dist. restrs. and SS energy: 2.147 (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: 2 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -812.292998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.292998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.030829 (E_RNA) where: Base-Base interactions energy: -539.520 where: short stacking energy: -232.141 Base-Backbone interact. energy: -0.363 local terms energy: -273.147824 where: bonds (distance) C4'-P energy: -47.921 bonds (distance) P-C4' energy: -61.218 flat angles C4'-P-C4' energy: -58.839 flat angles P-C4'-P energy: -34.458 tors. eta vs tors. theta energy: -70.712 Dist. restrs. and SS energy: 0.738 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -685.492184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.492184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.554004 (E_RNA) where: Base-Base interactions energy: -466.786 where: short stacking energy: -191.236 Base-Backbone interact. energy: 3.940 local terms energy: -227.708408 where: bonds (distance) C4'-P energy: -32.200 bonds (distance) P-C4' energy: -40.815 flat angles C4'-P-C4' energy: -62.956 flat angles P-C4'-P energy: -50.017 tors. eta vs tors. theta energy: -41.720 Dist. restrs. and SS energy: 5.062 (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: 3 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -1131.808002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1131.808002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1132.857239 (E_RNA) where: Base-Base interactions energy: -783.142 where: short stacking energy: -317.282 Base-Backbone interact. energy: -0.547 local terms energy: -349.168291 where: bonds (distance) C4'-P energy: -63.362 bonds (distance) P-C4' energy: -64.137 flat angles C4'-P-C4' energy: -66.316 flat angles P-C4'-P energy: -59.420 tors. eta vs tors. theta energy: -95.933 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -1057.244658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.244658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1058.741482 (E_RNA) where: Base-Base interactions energy: -755.718 where: short stacking energy: -317.135 Base-Backbone interact. energy: -0.574 local terms energy: -302.449676 where: bonds (distance) C4'-P energy: -57.721 bonds (distance) P-C4' energy: -42.663 flat angles C4'-P-C4' energy: -66.997 flat angles P-C4'-P energy: -48.432 tors. eta vs tors. theta energy: -86.636 Dist. restrs. and SS energy: 1.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -1036.437251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.437251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.610680 (E_RNA) where: Base-Base interactions energy: -708.467 where: short stacking energy: -291.916 Base-Backbone interact. energy: -0.681 local terms energy: -328.462949 where: bonds (distance) C4'-P energy: -61.793 bonds (distance) P-C4' energy: -64.384 flat angles C4'-P-C4' energy: -66.022 flat angles P-C4'-P energy: -49.854 tors. eta vs tors. theta energy: -86.409 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -1033.323921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1033.323921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1034.463092 (E_RNA) where: Base-Base interactions energy: -713.103 where: short stacking energy: -304.831 Base-Backbone interact. energy: -1.801 local terms energy: -319.558801 where: bonds (distance) C4'-P energy: -53.717 bonds (distance) P-C4' energy: -53.453 flat angles C4'-P-C4' energy: -66.756 flat angles P-C4'-P energy: -52.026 tors. eta vs tors. theta energy: -93.607 Dist. restrs. and SS energy: 1.139 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -948.154272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -948.154272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.737181 (E_RNA) where: Base-Base interactions energy: -636.085 where: short stacking energy: -264.240 Base-Backbone interact. energy: -1.183 local terms energy: -311.468582 where: bonds (distance) C4'-P energy: -49.390 bonds (distance) P-C4' energy: -61.895 flat angles C4'-P-C4' energy: -63.763 flat angles P-C4'-P energy: -47.286 tors. eta vs tors. theta energy: -89.135 Dist. restrs. and SS energy: 0.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -876.748660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.748660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.611460 (E_RNA) where: Base-Base interactions energy: -601.485 where: short stacking energy: -254.706 Base-Backbone interact. energy: -1.487 local terms energy: -274.640209 where: bonds (distance) C4'-P energy: -48.932 bonds (distance) P-C4' energy: -47.508 flat angles C4'-P-C4' energy: -55.848 flat angles P-C4'-P energy: -47.481 tors. eta vs tors. theta energy: -74.871 Dist. restrs. and SS energy: 0.863 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -859.777407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -859.777407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.420257 (E_RNA) where: Base-Base interactions energy: -596.619 where: short stacking energy: -249.940 Base-Backbone interact. energy: 1.532 local terms energy: -266.333620 where: bonds (distance) C4'-P energy: -50.141 bonds (distance) P-C4' energy: -46.141 flat angles C4'-P-C4' energy: -64.844 flat angles P-C4'-P energy: -36.257 tors. eta vs tors. theta energy: -68.951 Dist. restrs. and SS energy: 1.643 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -818.026615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.026615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.217355 (E_RNA) where: Base-Base interactions energy: -536.860 where: short stacking energy: -220.461 Base-Backbone interact. energy: 3.085 local terms energy: -285.441703 where: bonds (distance) C4'-P energy: -58.540 bonds (distance) P-C4' energy: -58.631 flat angles C4'-P-C4' energy: -61.655 flat angles P-C4'-P energy: -45.762 tors. eta vs tors. theta energy: -60.853 Dist. restrs. and SS energy: 1.191 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -802.349270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.349270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.606600 (E_RNA) where: Base-Base interactions energy: -553.860 where: short stacking energy: -224.520 Base-Backbone interact. energy: 0.754 local terms energy: -250.501237 where: bonds (distance) C4'-P energy: -45.667 bonds (distance) P-C4' energy: -56.634 flat angles C4'-P-C4' energy: -49.792 flat angles P-C4'-P energy: -47.090 tors. eta vs tors. theta energy: -51.319 Dist. restrs. and SS energy: 1.257 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -702.830339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.830339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.402516 (E_RNA) where: Base-Base interactions energy: -483.044 where: short stacking energy: -187.462 Base-Backbone interact. energy: 0.838 local terms energy: -222.196673 where: bonds (distance) C4'-P energy: -40.533 bonds (distance) P-C4' energy: -57.424 flat angles C4'-P-C4' energy: -40.046 flat angles P-C4'-P energy: -36.461 tors. eta vs tors. theta energy: -47.732 Dist. restrs. and SS energy: 1.572 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -1125.872978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.872978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.907120 (E_RNA) where: Base-Base interactions energy: -775.397 where: short stacking energy: -320.663 Base-Backbone interact. energy: -0.897 local terms energy: -350.612989 where: bonds (distance) C4'-P energy: -58.211 bonds (distance) P-C4' energy: -64.958 flat angles C4'-P-C4' energy: -75.771 flat angles P-C4'-P energy: -47.251 tors. eta vs tors. theta energy: -104.422 Dist. restrs. and SS energy: 1.034 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -1036.538238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.538238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.015820 (E_RNA) where: Base-Base interactions energy: -715.010 where: short stacking energy: -283.142 Base-Backbone interact. energy: -0.339 local terms energy: -321.666096 where: bonds (distance) C4'-P energy: -53.256 bonds (distance) P-C4' energy: -57.603 flat angles C4'-P-C4' energy: -70.879 flat angles P-C4'-P energy: -55.829 tors. eta vs tors. theta energy: -84.100 Dist. restrs. and SS energy: 0.478 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -1036.695260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.695260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.553273 (E_RNA) where: Base-Base interactions energy: -710.822 where: short stacking energy: -301.894 Base-Backbone interact. energy: -1.784 local terms energy: -325.946427 where: bonds (distance) C4'-P energy: -57.973 bonds (distance) P-C4' energy: -55.207 flat angles C4'-P-C4' energy: -70.310 flat angles P-C4'-P energy: -49.501 tors. eta vs tors. theta energy: -92.956 Dist. restrs. and SS energy: 1.858 (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: 9 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -1026.526429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.526429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.064971 (E_RNA) where: Base-Base interactions energy: -703.864 where: short stacking energy: -285.495 Base-Backbone interact. energy: -1.867 local terms energy: -322.333737 where: bonds (distance) C4'-P energy: -49.859 bonds (distance) P-C4' energy: -59.743 flat angles C4'-P-C4' energy: -64.749 flat angles P-C4'-P energy: -52.444 tors. eta vs tors. theta energy: -95.538 Dist. restrs. and SS energy: 1.539 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -969.393698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -969.393698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -970.638732 (E_RNA) where: Base-Base interactions energy: -676.883 where: short stacking energy: -281.746 Base-Backbone interact. energy: -0.645 local terms energy: -293.111467 where: bonds (distance) C4'-P energy: -51.841 bonds (distance) P-C4' energy: -53.534 flat angles C4'-P-C4' energy: -67.512 flat angles P-C4'-P energy: -42.025 tors. eta vs tors. theta energy: -78.199 Dist. restrs. and SS energy: 1.245 (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: 10 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -882.374954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.374954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.426524 (E_RNA) where: Base-Base interactions energy: -606.663 where: short stacking energy: -256.127 Base-Backbone interact. energy: -0.747 local terms energy: -276.016280 where: bonds (distance) C4'-P energy: -50.968 bonds (distance) P-C4' energy: -48.941 flat angles C4'-P-C4' energy: -67.175 flat angles P-C4'-P energy: -38.113 tors. eta vs tors. theta energy: -70.820 Dist. restrs. and SS energy: 1.052 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -864.976801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.976801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -866.091475 (E_RNA) where: Base-Base interactions energy: -608.198 where: short stacking energy: -247.195 Base-Backbone interact. energy: -0.562 local terms energy: -257.330618 where: bonds (distance) C4'-P energy: -39.593 bonds (distance) P-C4' energy: -50.193 flat angles C4'-P-C4' energy: -52.907 flat angles P-C4'-P energy: -41.405 tors. eta vs tors. theta energy: -73.233 Dist. restrs. and SS energy: 1.115 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -812.193965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.193965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.093630 (E_RNA) where: Base-Base interactions energy: -555.472 where: short stacking energy: -237.736 Base-Backbone interact. energy: -0.208 local terms energy: -257.413811 where: bonds (distance) C4'-P energy: -48.610 bonds (distance) P-C4' energy: -43.995 flat angles C4'-P-C4' energy: -61.576 flat angles P-C4'-P energy: -43.660 tors. eta vs tors. theta energy: -59.573 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -794.752462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.752462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.200259 (E_RNA) where: Base-Base interactions energy: -535.895 where: short stacking energy: -226.004 Base-Backbone interact. energy: 0.249 local terms energy: -261.554326 where: bonds (distance) C4'-P energy: -49.124 bonds (distance) P-C4' energy: -53.967 flat angles C4'-P-C4' energy: -64.771 flat angles P-C4'-P energy: -33.995 tors. eta vs tors. theta energy: -59.696 Dist. restrs. and SS energy: 2.448 (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: 5 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -713.862181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.862181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.853290 (E_RNA) where: Base-Base interactions energy: -502.503 where: short stacking energy: -206.659 Base-Backbone interact. energy: -0.534 local terms energy: -211.816701 where: bonds (distance) C4'-P energy: -44.189 bonds (distance) P-C4' energy: -43.227 flat angles C4'-P-C4' energy: -49.392 flat angles P-C4'-P energy: -32.046 tors. eta vs tors. theta energy: -42.963 Dist. restrs. and SS energy: 0.991 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -1129.300195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1129.300195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.102886 (E_RNA) where: Base-Base interactions energy: -771.557 where: short stacking energy: -314.658 Base-Backbone interact. energy: -0.488 local terms energy: -358.058084 where: bonds (distance) C4'-P energy: -63.387 bonds (distance) P-C4' energy: -67.353 flat angles C4'-P-C4' energy: -72.347 flat angles P-C4'-P energy: -56.139 tors. eta vs tors. theta energy: -98.833 Dist. restrs. and SS energy: 0.803 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 1 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -1056.762490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1056.762490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.050648 (E_RNA) where: Base-Base interactions energy: -711.780 where: short stacking energy: -315.586 Base-Backbone interact. energy: -3.116 local terms energy: -342.155129 where: bonds (distance) C4'-P energy: -65.092 bonds (distance) P-C4' energy: -62.783 flat angles C4'-P-C4' energy: -71.050 flat angles P-C4'-P energy: -48.842 tors. eta vs tors. theta energy: -94.388 Dist. restrs. and SS energy: 0.288 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -1036.090523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.090523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.366922 (E_RNA) where: Base-Base interactions energy: -710.294 where: short stacking energy: -301.873 Base-Backbone interact. energy: -3.045 local terms energy: -324.028113 where: bonds (distance) C4'-P energy: -64.733 bonds (distance) P-C4' energy: -62.010 flat angles C4'-P-C4' energy: -65.203 flat angles P-C4'-P energy: -45.740 tors. eta vs tors. theta energy: -86.341 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -1018.009364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.009364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.920966 (E_RNA) where: Base-Base interactions energy: -687.130 where: short stacking energy: -296.251 Base-Backbone interact. energy: -0.539 local terms energy: -332.251650 where: bonds (distance) C4'-P energy: -61.375 bonds (distance) P-C4' energy: -59.505 flat angles C4'-P-C4' energy: -68.684 flat angles P-C4'-P energy: -58.004 tors. eta vs tors. theta energy: -84.685 Dist. restrs. and SS energy: 1.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -956.679432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.679432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.338572 (E_RNA) where: Base-Base interactions energy: -644.565 where: short stacking energy: -261.493 Base-Backbone interact. energy: -5.036 local terms energy: -307.737078 where: bonds (distance) C4'-P energy: -57.963 bonds (distance) P-C4' energy: -58.765 flat angles C4'-P-C4' energy: -63.759 flat angles P-C4'-P energy: -46.584 tors. eta vs tors. theta energy: -80.666 Dist. restrs. and SS energy: 0.659 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -902.281260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -902.281260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -903.922920 (E_RNA) where: Base-Base interactions energy: -627.494 where: short stacking energy: -271.849 Base-Backbone interact. energy: -0.214 local terms energy: -276.215107 where: bonds (distance) C4'-P energy: -41.284 bonds (distance) P-C4' energy: -61.209 flat angles C4'-P-C4' energy: -57.421 flat angles P-C4'-P energy: -39.442 tors. eta vs tors. theta energy: -76.860 Dist. restrs. and SS energy: 1.642 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -870.910192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.910192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -872.259838 (E_RNA) where: Base-Base interactions energy: -585.962 where: short stacking energy: -248.295 Base-Backbone interact. energy: 2.068 local terms energy: -288.365971 where: bonds (distance) C4'-P energy: -46.599 bonds (distance) P-C4' energy: -64.540 flat angles C4'-P-C4' energy: -68.986 flat angles P-C4'-P energy: -40.802 tors. eta vs tors. theta energy: -67.438 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -813.689492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.689492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.540997 (E_RNA) where: Base-Base interactions energy: -570.617 where: short stacking energy: -239.623 Base-Backbone interact. energy: -1.083 local terms energy: -242.840701 where: bonds (distance) C4'-P energy: -29.905 bonds (distance) P-C4' energy: -52.873 flat angles C4'-P-C4' energy: -61.767 flat angles P-C4'-P energy: -43.716 tors. eta vs tors. theta energy: -54.579 Dist. restrs. and SS energy: 0.852 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -776.995228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.995228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.472724 (E_RNA) where: Base-Base interactions energy: -512.791 where: short stacking energy: -202.801 Base-Backbone interact. energy: -0.680 local terms energy: -264.001160 where: bonds (distance) C4'-P energy: -56.630 bonds (distance) P-C4' energy: -53.970 flat angles C4'-P-C4' energy: -62.062 flat angles P-C4'-P energy: -34.847 tors. eta vs tors. theta energy: -56.492 Dist. restrs. and SS energy: 0.477 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -718.040952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.040952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.246400 (E_RNA) where: Base-Base interactions energy: -483.671 where: short stacking energy: -200.929 Base-Backbone interact. energy: 1.283 local terms energy: -236.858916 where: bonds (distance) C4'-P energy: -58.637 bonds (distance) P-C4' energy: -54.779 flat angles C4'-P-C4' energy: -47.093 flat angles P-C4'-P energy: -25.889 tors. eta vs tors. theta energy: -50.461 Dist. restrs. and SS energy: 1.205 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -1132.999019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1132.999019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.642999 (E_RNA) where: Base-Base interactions energy: -806.165 where: short stacking energy: -342.684 Base-Backbone interact. energy: -1.082 local terms energy: -326.396539 where: bonds (distance) C4'-P energy: -61.923 bonds (distance) P-C4' energy: -48.640 flat angles C4'-P-C4' energy: -72.743 flat angles P-C4'-P energy: -39.573 tors. eta vs tors. theta energy: -103.518 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -1072.169362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.169362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.349394 (E_RNA) where: Base-Base interactions energy: -744.838 where: short stacking energy: -311.891 Base-Backbone interact. energy: 0.507 local terms energy: -329.017658 where: bonds (distance) C4'-P energy: -64.509 bonds (distance) P-C4' energy: -63.189 flat angles C4'-P-C4' energy: -66.402 flat angles P-C4'-P energy: -41.916 tors. eta vs tors. theta energy: -93.001 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -1036.818942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1036.818942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1037.966985 (E_RNA) where: Base-Base interactions energy: -710.208 where: short stacking energy: -286.282 Base-Backbone interact. energy: -1.578 local terms energy: -326.180603 where: bonds (distance) C4'-P energy: -55.083 bonds (distance) P-C4' energy: -64.017 flat angles C4'-P-C4' energy: -68.113 flat angles P-C4'-P energy: -46.560 tors. eta vs tors. theta energy: -92.408 Dist. restrs. and SS energy: 1.148 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -1032.831763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1032.831763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1033.625824 (E_RNA) where: Base-Base interactions energy: -711.426 where: short stacking energy: -290.603 Base-Backbone interact. energy: 0.559 local terms energy: -322.759067 where: bonds (distance) C4'-P energy: -61.373 bonds (distance) P-C4' energy: -57.761 flat angles C4'-P-C4' energy: -70.859 flat angles P-C4'-P energy: -40.904 tors. eta vs tors. theta energy: -91.862 Dist. restrs. and SS energy: 0.794 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -950.756863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.756863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -952.956946 (E_RNA) where: Base-Base interactions energy: -632.942 where: short stacking energy: -254.709 Base-Backbone interact. energy: -0.646 local terms energy: -319.369066 where: bonds (distance) C4'-P energy: -52.397 bonds (distance) P-C4' energy: -69.841 flat angles C4'-P-C4' energy: -69.267 flat angles P-C4'-P energy: -48.173 tors. eta vs tors. theta energy: -79.692 Dist. restrs. and SS energy: 2.200 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -886.065060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.065060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.649594 (E_RNA) where: Base-Base interactions energy: -607.400 where: short stacking energy: -254.402 Base-Backbone interact. energy: 0.084 local terms energy: -280.333890 where: bonds (distance) C4'-P energy: -47.018 bonds (distance) P-C4' energy: -56.310 flat angles C4'-P-C4' energy: -63.367 flat angles P-C4'-P energy: -42.547 tors. eta vs tors. theta energy: -71.092 Dist. restrs. and SS energy: 1.585 (S_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: 453 Temperature: 1.200000 Total energy: -842.383196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.383196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -843.261369 (E_RNA) where: Base-Base interactions energy: -563.992 where: short stacking energy: -230.530 Base-Backbone interact. energy: 0.469 local terms energy: -279.738207 where: bonds (distance) C4'-P energy: -54.530 bonds (distance) P-C4' energy: -66.311 flat angles C4'-P-C4' energy: -53.353 flat angles P-C4'-P energy: -38.539 tors. eta vs tors. theta energy: -67.005 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -770.021912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.021912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.689806 (E_RNA) where: Base-Base interactions energy: -520.733 where: short stacking energy: -208.465 Base-Backbone interact. energy: -0.293 local terms energy: -250.664172 where: bonds (distance) C4'-P energy: -61.921 bonds (distance) P-C4' energy: -48.827 flat angles C4'-P-C4' energy: -58.627 flat angles P-C4'-P energy: -32.388 tors. eta vs tors. theta energy: -48.901 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -817.621583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.621583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.154237 (E_RNA) where: Base-Base interactions energy: -578.933 where: short stacking energy: -240.262 Base-Backbone interact. energy: 1.967 local terms energy: -242.187743 where: bonds (distance) C4'-P energy: -47.003 bonds (distance) P-C4' energy: -42.486 flat angles C4'-P-C4' energy: -54.072 flat angles P-C4'-P energy: -44.257 tors. eta vs tors. theta energy: -54.370 Dist. restrs. and SS energy: 1.533 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -760.319765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.319765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.395650 (E_RNA) where: Base-Base interactions energy: -534.544 where: short stacking energy: -205.430 Base-Backbone interact. energy: -0.763 local terms energy: -226.087978 where: bonds (distance) C4'-P energy: -51.789 bonds (distance) P-C4' energy: -48.653 flat angles C4'-P-C4' energy: -49.980 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -51.024 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -1111.012617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1111.012617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.803396 (E_RNA) where: Base-Base interactions energy: -771.878 where: short stacking energy: -318.152 Base-Backbone interact. energy: -0.598 local terms energy: -339.327248 where: bonds (distance) C4'-P energy: -58.139 bonds (distance) P-C4' energy: -71.105 flat angles C4'-P-C4' energy: -67.489 flat angles P-C4'-P energy: -46.258 tors. eta vs tors. theta energy: -96.336 Dist. restrs. and SS energy: 0.791 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -1071.829885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.829885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.809569 (E_RNA) where: Base-Base interactions energy: -732.660 where: short stacking energy: -330.018 Base-Backbone interact. energy: -2.075 local terms energy: -339.074570 where: bonds (distance) C4'-P energy: -53.284 bonds (distance) P-C4' energy: -64.616 flat angles C4'-P-C4' energy: -78.598 flat angles P-C4'-P energy: -47.128 tors. eta vs tors. theta energy: -95.449 Dist. restrs. and SS energy: 1.980 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -1049.454858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.454858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1054.180278 (E_RNA) where: Base-Base interactions energy: -716.360 where: short stacking energy: -308.274 Base-Backbone interact. energy: -0.369 local terms energy: -337.451742 where: bonds (distance) C4'-P energy: -63.850 bonds (distance) P-C4' energy: -58.466 flat angles C4'-P-C4' energy: -71.845 flat angles P-C4'-P energy: -51.576 tors. eta vs tors. theta energy: -91.715 Dist. restrs. and SS energy: 4.725 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -1046.735644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1046.735644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.647071 (E_RNA) where: Base-Base interactions energy: -722.035 where: short stacking energy: -308.074 Base-Backbone interact. energy: -0.830 local terms energy: -325.782693 where: bonds (distance) C4'-P energy: -65.974 bonds (distance) P-C4' energy: -53.849 flat angles C4'-P-C4' energy: -65.967 flat angles P-C4'-P energy: -40.593 tors. eta vs tors. theta energy: -99.400 Dist. restrs. and SS energy: 1.911 (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: 2 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -923.224107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.224107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -923.849097 (E_RNA) where: Base-Base interactions energy: -627.796 where: short stacking energy: -261.828 Base-Backbone interact. energy: -0.794 local terms energy: -295.258427 where: bonds (distance) C4'-P energy: -57.743 bonds (distance) P-C4' energy: -57.839 flat angles C4'-P-C4' energy: -61.314 flat angles P-C4'-P energy: -42.998 tors. eta vs tors. theta energy: -75.365 Dist. restrs. and SS energy: 0.625 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -885.226243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.226243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.697253 (E_RNA) where: Base-Base interactions energy: -599.140 where: short stacking energy: -243.574 Base-Backbone interact. energy: 2.406 local terms energy: -289.963340 where: bonds (distance) C4'-P energy: -57.227 bonds (distance) P-C4' energy: -56.642 flat angles C4'-P-C4' energy: -71.779 flat angles P-C4'-P energy: -33.920 tors. eta vs tors. theta energy: -70.394 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -818.837833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.837833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.567216 (E_RNA) where: Base-Base interactions energy: -551.461 where: short stacking energy: -225.672 Base-Backbone interact. energy: -0.867 local terms energy: -267.239108 where: bonds (distance) C4'-P energy: -51.649 bonds (distance) P-C4' energy: -52.669 flat angles C4'-P-C4' energy: -62.669 flat angles P-C4'-P energy: -36.649 tors. eta vs tors. theta energy: -63.603 Dist. restrs. and SS energy: 0.729 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -805.002080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.002080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.643045 (E_RNA) where: Base-Base interactions energy: -560.765 where: short stacking energy: -236.464 Base-Backbone interact. energy: -0.618 local terms energy: -244.259946 where: bonds (distance) C4'-P energy: -59.361 bonds (distance) P-C4' energy: -49.529 flat angles C4'-P-C4' energy: -46.660 flat angles P-C4'-P energy: -32.763 tors. eta vs tors. theta energy: -55.947 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -748.793667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.793667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.731632 (E_RNA) where: Base-Base interactions energy: -524.531 where: short stacking energy: -207.928 Base-Backbone interact. energy: -1.368 local terms energy: -223.832695 where: bonds (distance) C4'-P energy: -43.349 bonds (distance) P-C4' energy: -39.106 flat angles C4'-P-C4' energy: -50.480 flat angles P-C4'-P energy: -38.488 tors. eta vs tors. theta energy: -52.411 Dist. restrs. and SS energy: 0.938 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -791.115669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.115669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.015545 (E_RNA) where: Base-Base interactions energy: -525.226 where: short stacking energy: -219.566 Base-Backbone interact. energy: -0.448 local terms energy: -267.341341 where: bonds (distance) C4'-P energy: -61.689 bonds (distance) P-C4' energy: -48.436 flat angles C4'-P-C4' energy: -62.990 flat angles P-C4'-P energy: -34.286 tors. eta vs tors. theta energy: -59.940 Dist. restrs. and SS energy: 1.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -1133.041800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1133.041800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1133.434304 (E_RNA) where: Base-Base interactions energy: -779.735 where: short stacking energy: -322.069 Base-Backbone interact. energy: -0.850 local terms energy: -352.848471 where: bonds (distance) C4'-P energy: -70.115 bonds (distance) P-C4' energy: -63.548 flat angles C4'-P-C4' energy: -73.894 flat angles P-C4'-P energy: -49.790 tors. eta vs tors. theta energy: -95.502 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -1071.912147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.912147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.750616 (E_RNA) where: Base-Base interactions energy: -723.223 where: short stacking energy: -313.241 Base-Backbone interact. energy: -2.131 local terms energy: -348.396337 where: bonds (distance) C4'-P energy: -64.650 bonds (distance) P-C4' energy: -56.066 flat angles C4'-P-C4' energy: -75.252 flat angles P-C4'-P energy: -58.090 tors. eta vs tors. theta energy: -94.338 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -1062.154569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1062.154569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.192038 (E_RNA) where: Base-Base interactions energy: -735.064 where: short stacking energy: -311.364 Base-Backbone interact. energy: -1.146 local terms energy: -326.982113 where: bonds (distance) C4'-P energy: -56.069 bonds (distance) P-C4' energy: -58.921 flat angles C4'-P-C4' energy: -71.096 flat angles P-C4'-P energy: -44.707 tors. eta vs tors. theta energy: -96.189 Dist. restrs. and SS energy: 1.037 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -1024.229413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.229413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1024.903587 (E_RNA) where: Base-Base interactions energy: -721.089 where: short stacking energy: -299.199 Base-Backbone interact. energy: -2.325 local terms energy: -301.489277 where: bonds (distance) C4'-P energy: -54.498 bonds (distance) P-C4' energy: -50.689 flat angles C4'-P-C4' energy: -57.714 flat angles P-C4'-P energy: -43.087 tors. eta vs tors. theta energy: -95.502 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -927.163212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.163212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.188708 (E_RNA) where: Base-Base interactions energy: -618.125 where: short stacking energy: -244.188 Base-Backbone interact. energy: -1.156 local terms energy: -309.907174 where: bonds (distance) C4'-P energy: -63.598 bonds (distance) P-C4' energy: -65.522 flat angles C4'-P-C4' energy: -64.588 flat angles P-C4'-P energy: -32.066 tors. eta vs tors. theta energy: -84.133 Dist. restrs. and SS energy: 2.025 (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: 7 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -904.337513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -904.337513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -905.195981 (E_RNA) where: Base-Base interactions energy: -605.947 where: short stacking energy: -245.823 Base-Backbone interact. energy: -0.797 local terms energy: -298.452204 where: bonds (distance) C4'-P energy: -55.844 bonds (distance) P-C4' energy: -58.498 flat angles C4'-P-C4' energy: -60.873 flat angles P-C4'-P energy: -52.382 tors. eta vs tors. theta energy: -70.855 Dist. restrs. and SS energy: 0.858 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -844.347599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -844.347599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.520226 (E_RNA) where: Base-Base interactions energy: -585.865 where: short stacking energy: -224.439 Base-Backbone interact. energy: -0.978 local terms energy: -258.676807 where: bonds (distance) C4'-P energy: -47.322 bonds (distance) P-C4' energy: -51.778 flat angles C4'-P-C4' energy: -60.934 flat angles P-C4'-P energy: -37.404 tors. eta vs tors. theta energy: -61.240 Dist. restrs. and SS energy: 1.173 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -769.951967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.951967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.125938 (E_RNA) where: Base-Base interactions energy: -520.281 where: short stacking energy: -199.595 Base-Backbone interact. energy: -1.062 local terms energy: -249.782671 where: bonds (distance) C4'-P energy: -51.241 bonds (distance) P-C4' energy: -48.797 flat angles C4'-P-C4' energy: -57.420 flat angles P-C4'-P energy: -33.270 tors. eta vs tors. theta energy: -59.055 Dist. restrs. and SS energy: 1.174 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -803.394775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.394775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.687631 (E_RNA) where: Base-Base interactions energy: -522.314 where: short stacking energy: -210.410 Base-Backbone interact. energy: 0.056 local terms energy: -282.429679 where: bonds (distance) C4'-P energy: -63.221 bonds (distance) P-C4' energy: -44.639 flat angles C4'-P-C4' energy: -68.569 flat angles P-C4'-P energy: -42.702 tors. eta vs tors. theta energy: -63.299 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -767.561598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.561598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.483804 (E_RNA) where: Base-Base interactions energy: -511.593 where: short stacking energy: -208.277 Base-Backbone interact. energy: -1.130 local terms energy: -255.760488 where: bonds (distance) C4'-P energy: -48.544 bonds (distance) P-C4' energy: -52.445 flat angles C4'-P-C4' energy: -52.095 flat angles P-C4'-P energy: -33.855 tors. eta vs tors. theta energy: -68.822 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -1127.249396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.249396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.542179 (E_RNA) where: Base-Base interactions energy: -775.990 where: short stacking energy: -327.724 Base-Backbone interact. energy: -1.612 local terms energy: -350.940771 where: bonds (distance) C4'-P energy: -53.744 bonds (distance) P-C4' energy: -68.892 flat angles C4'-P-C4' energy: -76.674 flat angles P-C4'-P energy: -48.909 tors. eta vs tors. theta energy: -102.722 Dist. restrs. and SS energy: 1.293 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -1077.534072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.534072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.736481 (E_RNA) where: Base-Base interactions energy: -752.601 where: short stacking energy: -308.770 Base-Backbone interact. energy: 0.088 local terms energy: -326.222745 where: bonds (distance) C4'-P energy: -66.577 bonds (distance) P-C4' energy: -58.235 flat angles C4'-P-C4' energy: -62.750 flat angles P-C4'-P energy: -43.452 tors. eta vs tors. theta energy: -95.208 Dist. restrs. and SS energy: 1.202 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -1071.182068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1071.182068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.714246 (E_RNA) where: Base-Base interactions energy: -740.689 where: short stacking energy: -308.523 Base-Backbone interact. energy: -1.759 local terms energy: -330.266240 where: bonds (distance) C4'-P energy: -59.901 bonds (distance) P-C4' energy: -66.198 flat angles C4'-P-C4' energy: -66.735 flat angles P-C4'-P energy: -46.365 tors. eta vs tors. theta energy: -91.067 Dist. restrs. and SS energy: 1.532 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -984.700982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.700982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.082291 (E_RNA) where: Base-Base interactions energy: -684.301 where: short stacking energy: -289.098 Base-Backbone interact. energy: -1.494 local terms energy: -300.287037 where: bonds (distance) C4'-P energy: -57.293 bonds (distance) P-C4' energy: -43.178 flat angles C4'-P-C4' energy: -65.509 flat angles P-C4'-P energy: -48.622 tors. eta vs tors. theta energy: -85.685 Dist. restrs. and SS energy: 1.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -950.790934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.790934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.734771 (E_RNA) where: Base-Base interactions energy: -658.867 where: short stacking energy: -269.545 Base-Backbone interact. energy: 0.165 local terms energy: -293.033031 where: bonds (distance) C4'-P energy: -52.439 bonds (distance) P-C4' energy: -60.481 flat angles C4'-P-C4' energy: -70.561 flat angles P-C4'-P energy: -37.469 tors. eta vs tors. theta energy: -72.083 Dist. restrs. and SS energy: 0.944 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -910.895016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.895016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -912.753747 (E_RNA) where: Base-Base interactions energy: -634.029 where: short stacking energy: -249.559 Base-Backbone interact. energy: -1.178 local terms energy: -277.547195 where: bonds (distance) C4'-P energy: -56.915 bonds (distance) P-C4' energy: -55.574 flat angles C4'-P-C4' energy: -57.689 flat angles P-C4'-P energy: -39.072 tors. eta vs tors. theta energy: -68.297 Dist. restrs. and SS energy: 1.859 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -858.210381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.210381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.324852 (E_RNA) where: Base-Base interactions energy: -591.066 where: short stacking energy: -250.080 Base-Backbone interact. energy: -0.101 local terms energy: -269.157367 where: bonds (distance) C4'-P energy: -57.358 bonds (distance) P-C4' energy: -46.451 flat angles C4'-P-C4' energy: -64.726 flat angles P-C4'-P energy: -40.265 tors. eta vs tors. theta energy: -60.357 Dist. restrs. and SS energy: 2.114 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -805.684018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.684018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.131205 (E_RNA) where: Base-Base interactions energy: -526.607 where: short stacking energy: -216.620 Base-Backbone interact. energy: -0.144 local terms energy: -280.380274 where: bonds (distance) C4'-P energy: -60.518 bonds (distance) P-C4' energy: -64.228 flat angles C4'-P-C4' energy: -58.056 flat angles P-C4'-P energy: -37.390 tors. eta vs tors. theta energy: -60.188 Dist. restrs. and SS energy: 1.447 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -791.755963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.755963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.777550 (E_RNA) where: Base-Base interactions energy: -567.621 where: short stacking energy: -221.519 Base-Backbone interact. energy: -2.444 local terms energy: -222.712355 where: bonds (distance) C4'-P energy: -37.736 bonds (distance) P-C4' energy: -47.866 flat angles C4'-P-C4' energy: -51.445 flat angles P-C4'-P energy: -30.076 tors. eta vs tors. theta energy: -55.589 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -709.446473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.446473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.878710 (E_RNA) where: Base-Base interactions energy: -479.017 where: short stacking energy: -196.735 Base-Backbone interact. energy: -0.276 local terms energy: -233.586091 where: bonds (distance) C4'-P energy: -46.655 bonds (distance) P-C4' energy: -52.380 flat angles C4'-P-C4' energy: -52.638 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -56.274 Dist. restrs. and SS energy: 3.432 (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: 3 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -1147.210007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1147.210007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1147.850787 (E_RNA) where: Base-Base interactions energy: -803.104 where: short stacking energy: -326.908 Base-Backbone interact. energy: -0.278 local terms energy: -344.468810 where: bonds (distance) C4'-P energy: -61.860 bonds (distance) P-C4' energy: -62.732 flat angles C4'-P-C4' energy: -69.363 flat angles P-C4'-P energy: -47.796 tors. eta vs tors. theta energy: -102.718 Dist. restrs. and SS energy: 0.641 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -1079.895647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.895647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1080.514079 (E_RNA) where: Base-Base interactions energy: -741.142 where: short stacking energy: -316.628 Base-Backbone interact. energy: 1.013 local terms energy: -340.384431 where: bonds (distance) C4'-P energy: -58.237 bonds (distance) P-C4' energy: -62.481 flat angles C4'-P-C4' energy: -69.645 flat angles P-C4'-P energy: -51.399 tors. eta vs tors. theta energy: -98.622 Dist. restrs. and SS energy: 0.618 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -1038.012772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.012772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.499130 (E_RNA) where: Base-Base interactions energy: -707.488 where: short stacking energy: -289.005 Base-Backbone interact. energy: -0.588 local terms energy: -330.423718 where: bonds (distance) C4'-P energy: -53.906 bonds (distance) P-C4' energy: -67.582 flat angles C4'-P-C4' energy: -66.931 flat angles P-C4'-P energy: -52.023 tors. eta vs tors. theta energy: -89.982 Dist. restrs. and SS energy: 0.486 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -1016.339571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1016.339571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1017.107433 (E_RNA) where: Base-Base interactions energy: -703.584 where: short stacking energy: -291.687 Base-Backbone interact. energy: -1.001 local terms energy: -312.522615 where: bonds (distance) C4'-P energy: -58.761 bonds (distance) P-C4' energy: -53.406 flat angles C4'-P-C4' energy: -65.445 flat angles P-C4'-P energy: -51.722 tors. eta vs tors. theta energy: -83.188 Dist. restrs. and SS energy: 0.768 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -977.117474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.117474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.887857 (E_RNA) where: Base-Base interactions energy: -681.832 where: short stacking energy: -278.814 Base-Backbone interact. energy: -2.229 local terms energy: -294.826598 where: bonds (distance) C4'-P energy: -51.014 bonds (distance) P-C4' energy: -55.334 flat angles C4'-P-C4' energy: -58.119 flat angles P-C4'-P energy: -44.199 tors. eta vs tors. theta energy: -86.161 Dist. restrs. and SS energy: 1.770 (S_DIST_RNA) chem. 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: -888.035445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -888.035445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -888.644402 (E_RNA) where: Base-Base interactions energy: -619.163 where: short stacking energy: -252.857 Base-Backbone interact. energy: -0.930 local terms energy: -268.551770 where: bonds (distance) C4'-P energy: -48.497 bonds (distance) P-C4' energy: -47.748 flat angles C4'-P-C4' energy: -65.663 flat angles P-C4'-P energy: -36.103 tors. eta vs tors. theta energy: -70.541 Dist. restrs. and SS energy: 0.609 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -880.554246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -880.554246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -881.685646 (E_RNA) where: Base-Base interactions energy: -590.288 where: short stacking energy: -226.678 Base-Backbone interact. energy: -0.265 local terms energy: -291.133425 where: bonds (distance) C4'-P energy: -52.071 bonds (distance) P-C4' energy: -66.940 flat angles C4'-P-C4' energy: -66.973 flat angles P-C4'-P energy: -33.247 tors. eta vs tors. theta energy: -71.902 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -832.019245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.019245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.655179 (E_RNA) where: Base-Base interactions energy: -562.196 where: short stacking energy: -245.265 Base-Backbone interact. energy: -1.948 local terms energy: -269.511943 where: bonds (distance) C4'-P energy: -47.692 bonds (distance) P-C4' energy: -55.838 flat angles C4'-P-C4' energy: -61.393 flat angles P-C4'-P energy: -38.383 tors. eta vs tors. theta energy: -66.205 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -747.087670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.087670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.598755 (E_RNA) where: Base-Base interactions energy: -502.000 where: short stacking energy: -210.354 Base-Backbone interact. energy: -1.329 local terms energy: -245.269539 where: bonds (distance) C4'-P energy: -46.078 bonds (distance) P-C4' energy: -56.213 flat angles C4'-P-C4' energy: -54.528 flat angles P-C4'-P energy: -31.841 tors. eta vs tors. theta energy: -56.609 Dist. restrs. and SS energy: 1.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -734.510299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.510299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.797274 (E_RNA) where: Base-Base interactions energy: -485.689 where: short stacking energy: -191.895 Base-Backbone interact. energy: 5.408 local terms energy: -256.516179 where: bonds (distance) C4'-P energy: -48.301 bonds (distance) P-C4' energy: -53.606 flat angles C4'-P-C4' energy: -58.331 flat angles P-C4'-P energy: -40.739 tors. eta vs tors. theta energy: -55.538 Dist. restrs. and SS energy: 2.287 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -1108.796594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1108.796594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1109.889382 (E_RNA) where: Base-Base interactions energy: -775.033 where: short stacking energy: -332.261 Base-Backbone interact. energy: -2.154 local terms energy: -332.702340 where: bonds (distance) C4'-P energy: -62.533 bonds (distance) P-C4' energy: -51.646 flat angles C4'-P-C4' energy: -73.045 flat angles P-C4'-P energy: -46.173 tors. eta vs tors. theta energy: -99.305 Dist. restrs. and SS energy: 1.093 (S_DIST_RNA) chem. 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: -1113.964588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.964588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.922433 (E_RNA) where: Base-Base interactions energy: -761.700 where: short stacking energy: -314.392 Base-Backbone interact. energy: -1.201 local terms energy: -352.020763 where: bonds (distance) C4'-P energy: -63.312 bonds (distance) P-C4' energy: -66.702 flat angles C4'-P-C4' energy: -76.507 flat angles P-C4'-P energy: -47.345 tors. eta vs tors. theta energy: -98.154 Dist. restrs. and SS energy: 0.958 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -1038.984165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1038.984165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1041.269177 (E_RNA) where: Base-Base interactions energy: -713.535 where: short stacking energy: -283.001 Base-Backbone interact. energy: -0.937 local terms energy: -326.797939 where: bonds (distance) C4'-P energy: -64.245 bonds (distance) P-C4' energy: -59.039 flat angles C4'-P-C4' energy: -64.494 flat angles P-C4'-P energy: -46.750 tors. eta vs tors. theta energy: -92.270 Dist. restrs. and SS energy: 2.285 (S_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: 458 Temperature: 1.050000 Total energy: -1020.735765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.735765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.660603 (E_RNA) where: Base-Base interactions energy: -700.076 where: short stacking energy: -279.937 Base-Backbone interact. energy: -0.449 local terms energy: -322.135507 where: bonds (distance) C4'-P energy: -62.385 bonds (distance) P-C4' energy: -63.288 flat angles C4'-P-C4' energy: -59.237 flat angles P-C4'-P energy: -47.126 tors. eta vs tors. theta energy: -90.100 Dist. restrs. and SS energy: 1.925 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -965.861657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -965.861657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -966.990551 (E_RNA) where: Base-Base interactions energy: -661.885 where: short stacking energy: -278.006 Base-Backbone interact. energy: -0.170 local terms energy: -304.935699 where: bonds (distance) C4'-P energy: -62.239 bonds (distance) P-C4' energy: -55.441 flat angles C4'-P-C4' energy: -63.781 flat angles P-C4'-P energy: -41.886 tors. eta vs tors. theta energy: -81.589 Dist. restrs. and SS energy: 1.129 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -900.031269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.031269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.871507 (E_RNA) where: Base-Base interactions energy: -611.448 where: short stacking energy: -259.014 Base-Backbone interact. energy: 0.407 local terms energy: -290.830278 where: bonds (distance) C4'-P energy: -48.513 bonds (distance) P-C4' energy: -52.876 flat angles C4'-P-C4' energy: -72.159 flat angles P-C4'-P energy: -41.127 tors. eta vs tors. theta energy: -76.155 Dist. restrs. and SS energy: 1.840 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -864.266421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.266421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.718653 (E_RNA) where: Base-Base interactions energy: -582.335 where: short stacking energy: -241.495 Base-Backbone interact. energy: -1.471 local terms energy: -280.912320 where: bonds (distance) C4'-P energy: -49.939 bonds (distance) P-C4' energy: -60.555 flat angles C4'-P-C4' energy: -64.865 flat angles P-C4'-P energy: -39.922 tors. eta vs tors. theta energy: -65.631 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -813.718174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.718174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.144596 (E_RNA) where: Base-Base interactions energy: -556.071 where: short stacking energy: -227.761 Base-Backbone interact. energy: -0.003 local terms energy: -258.070664 where: bonds (distance) C4'-P energy: -43.563 bonds (distance) P-C4' energy: -52.772 flat angles C4'-P-C4' energy: -58.719 flat angles P-C4'-P energy: -40.879 tors. eta vs tors. theta energy: -62.137 Dist. restrs. and SS energy: 0.426 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -793.199525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.199525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.059944 (E_RNA) where: Base-Base interactions energy: -519.424 where: short stacking energy: -209.598 Base-Backbone interact. energy: -1.234 local terms energy: -273.402092 where: bonds (distance) C4'-P energy: -57.728 bonds (distance) P-C4' energy: -54.655 flat angles C4'-P-C4' energy: -59.590 flat angles P-C4'-P energy: -36.785 tors. eta vs tors. theta energy: -64.644 Dist. restrs. and SS energy: 0.860 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -725.405679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.405679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.261179 (E_RNA) where: Base-Base interactions energy: -482.561 where: short stacking energy: -186.824 Base-Backbone interact. energy: 0.569 local terms energy: -246.268796 where: bonds (distance) C4'-P energy: -50.631 bonds (distance) P-C4' energy: -54.998 flat angles C4'-P-C4' energy: -54.183 flat angles P-C4'-P energy: -31.419 tors. eta vs tors. theta energy: -55.039 Dist. restrs. and SS energy: 2.856 (S_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: 459 Temperature: 0.900000 Total energy: -1113.978767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.978767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.682271 (E_RNA) where: Base-Base interactions energy: -758.668 where: short stacking energy: -338.415 Base-Backbone interact. energy: -2.625 local terms energy: -353.388916 where: bonds (distance) C4'-P energy: -58.734 bonds (distance) P-C4' energy: -65.335 flat angles C4'-P-C4' energy: -69.466 flat angles P-C4'-P energy: -55.262 tors. eta vs tors. theta energy: -104.592 Dist. restrs. and SS energy: 0.704 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -1116.619775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1116.619775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1117.138329 (E_RNA) where: Base-Base interactions energy: -759.653 where: short stacking energy: -316.042 Base-Backbone interact. energy: 0.011 local terms energy: -357.495642 where: bonds (distance) C4'-P energy: -58.008 bonds (distance) P-C4' energy: -68.212 flat angles C4'-P-C4' energy: -72.973 flat angles P-C4'-P energy: -56.279 tors. eta vs tors. theta energy: -102.024 Dist. restrs. and SS energy: 0.519 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -1018.483291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1018.483291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.984991 (E_RNA) where: Base-Base interactions energy: -702.997 where: short stacking energy: -292.425 Base-Backbone interact. energy: -3.027 local terms energy: -313.961327 where: bonds (distance) C4'-P energy: -57.945 bonds (distance) P-C4' energy: -45.329 flat angles C4'-P-C4' energy: -74.829 flat angles P-C4'-P energy: -42.486 tors. eta vs tors. theta energy: -93.372 Dist. restrs. and SS energy: 1.502 (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: 459 Temperature: 1.050000 Total energy: -983.430018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.430018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.485150 (E_RNA) where: Base-Base interactions energy: -691.192 where: short stacking energy: -286.549 Base-Backbone interact. energy: -1.356 local terms energy: -291.936696 where: bonds (distance) C4'-P energy: -50.009 bonds (distance) P-C4' energy: -51.683 flat angles C4'-P-C4' energy: -67.647 flat angles P-C4'-P energy: -38.566 tors. eta vs tors. theta energy: -84.031 Dist. restrs. and SS energy: 1.055 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -967.723069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.723069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.478469 (E_RNA) where: Base-Base interactions energy: -654.892 where: short stacking energy: -261.984 Base-Backbone interact. energy: 0.518 local terms energy: -314.104308 where: bonds (distance) C4'-P energy: -60.212 bonds (distance) P-C4' energy: -61.693 flat angles C4'-P-C4' energy: -66.891 flat angles P-C4'-P energy: -45.411 tors. eta vs tors. theta energy: -79.897 Dist. restrs. and SS energy: 0.755 (S_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: 459 Temperature: 1.150000 Total energy: -933.944170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -933.944170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.030421 (E_RNA) where: Base-Base interactions energy: -620.651 where: short stacking energy: -275.723 Base-Backbone interact. energy: -1.420 local terms energy: -312.958990 where: bonds (distance) C4'-P energy: -64.958 bonds (distance) P-C4' energy: -60.337 flat angles C4'-P-C4' energy: -66.044 flat angles P-C4'-P energy: -38.172 tors. eta vs tors. theta energy: -83.448 Dist. restrs. and SS energy: 1.086 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -885.217556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.217556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.685962 (E_RNA) where: Base-Base interactions energy: -622.277 where: short stacking energy: -249.769 Base-Backbone interact. energy: -0.385 local terms energy: -263.023926 where: bonds (distance) C4'-P energy: -46.364 bonds (distance) P-C4' energy: -51.103 flat angles C4'-P-C4' energy: -65.515 flat angles P-C4'-P energy: -28.070 tors. eta vs tors. theta energy: -71.972 Dist. restrs. and SS energy: 0.468 (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: 4 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -788.134739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.134739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.939007 (E_RNA) where: Base-Base interactions energy: -552.836 where: short stacking energy: -222.407 Base-Backbone interact. energy: -0.654 local terms energy: -235.449625 where: bonds (distance) C4'-P energy: -53.455 bonds (distance) P-C4' energy: -53.570 flat angles C4'-P-C4' energy: -49.845 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -52.498 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -784.387603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.387603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.162320 (E_RNA) where: Base-Base interactions energy: -530.939 where: short stacking energy: -214.594 Base-Backbone interact. energy: -0.329 local terms energy: -253.894173 where: bonds (distance) C4'-P energy: -41.943 bonds (distance) P-C4' energy: -51.727 flat angles C4'-P-C4' energy: -66.036 flat angles P-C4'-P energy: -35.611 tors. eta vs tors. theta energy: -58.577 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -749.817383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.817383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.362655 (E_RNA) where: Base-Base interactions energy: -523.838 where: short stacking energy: -211.916 Base-Backbone interact. energy: -0.563 local terms energy: -226.961661 where: bonds (distance) C4'-P energy: -39.042 bonds (distance) P-C4' energy: -53.305 flat angles C4'-P-C4' energy: -51.608 flat angles P-C4'-P energy: -27.564 tors. eta vs tors. theta energy: -55.443 Dist. restrs. and SS energy: 1.545 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -1105.848763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.848763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1108.384197 (E_RNA) where: Base-Base interactions energy: -755.740 where: short stacking energy: -330.050 Base-Backbone interact. energy: -0.572 local terms energy: -352.072729 where: bonds (distance) C4'-P energy: -67.591 bonds (distance) P-C4' energy: -63.936 flat angles C4'-P-C4' energy: -77.001 flat angles P-C4'-P energy: -44.666 tors. eta vs tors. theta energy: -98.879 Dist. restrs. and SS energy: 2.535 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -1105.144544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.144544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1106.566371 (E_RNA) where: Base-Base interactions energy: -761.158 where: short stacking energy: -322.027 Base-Backbone interact. energy: -2.146 local terms energy: -343.262252 where: bonds (distance) C4'-P energy: -60.582 bonds (distance) P-C4' energy: -62.583 flat angles C4'-P-C4' energy: -74.553 flat angles P-C4'-P energy: -44.641 tors. eta vs tors. theta energy: -100.903 Dist. restrs. and SS energy: 1.422 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -1015.779927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1015.779927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1016.605877 (E_RNA) where: Base-Base interactions energy: -689.040 where: short stacking energy: -291.628 Base-Backbone interact. energy: -0.820 local terms energy: -326.746389 where: bonds (distance) C4'-P energy: -62.215 bonds (distance) P-C4' energy: -61.879 flat angles C4'-P-C4' energy: -70.762 flat angles P-C4'-P energy: -44.770 tors. eta vs tors. theta energy: -87.120 Dist. restrs. and SS energy: 0.826 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -985.962599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.962599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.776991 (E_RNA) where: Base-Base interactions energy: -671.641 where: short stacking energy: -266.531 Base-Backbone interact. energy: -0.794 local terms energy: -314.342530 where: bonds (distance) C4'-P energy: -52.769 bonds (distance) P-C4' energy: -67.536 flat angles C4'-P-C4' energy: -65.886 flat angles P-C4'-P energy: -47.489 tors. eta vs tors. theta energy: -80.662 Dist. restrs. and SS energy: 0.814 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -952.978937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -952.978937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -954.680569 (E_RNA) where: Base-Base interactions energy: -651.822 where: short stacking energy: -285.742 Base-Backbone interact. energy: 0.471 local terms energy: -303.329397 where: bonds (distance) C4'-P energy: -51.431 bonds (distance) P-C4' energy: -60.916 flat angles C4'-P-C4' energy: -65.733 flat angles P-C4'-P energy: -40.676 tors. eta vs tors. theta energy: -84.573 Dist. restrs. and SS energy: 1.702 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -945.641603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -945.641603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -946.663156 (E_RNA) where: Base-Base interactions energy: -649.373 where: short stacking energy: -262.979 Base-Backbone interact. energy: -4.306 local terms energy: -292.983559 where: bonds (distance) C4'-P energy: -56.630 bonds (distance) P-C4' energy: -52.442 flat angles C4'-P-C4' energy: -62.714 flat angles P-C4'-P energy: -50.287 tors. eta vs tors. theta energy: -70.910 Dist. restrs. and SS energy: 1.022 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -885.151275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.151275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.007986 (E_RNA) where: Base-Base interactions energy: -604.022 where: short stacking energy: -255.049 Base-Backbone interact. energy: 1.604 local terms energy: -283.589990 where: bonds (distance) C4'-P energy: -48.756 bonds (distance) P-C4' energy: -50.303 flat angles C4'-P-C4' energy: -58.312 flat angles P-C4'-P energy: -53.233 tors. eta vs tors. theta energy: -72.986 Dist. restrs. and SS energy: 0.857 (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: 4 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -797.881246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.881246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.705494 (E_RNA) where: Base-Base interactions energy: -555.869 where: short stacking energy: -222.514 Base-Backbone interact. energy: -1.168 local terms energy: -242.668235 where: bonds (distance) C4'-P energy: -42.608 bonds (distance) P-C4' energy: -42.612 flat angles C4'-P-C4' energy: -56.637 flat angles P-C4'-P energy: -41.715 tors. eta vs tors. theta energy: -59.097 Dist. restrs. and SS energy: 1.824 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -776.156781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.156781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.165326 (E_RNA) where: Base-Base interactions energy: -539.759 where: short stacking energy: -211.098 Base-Backbone interact. energy: 0.299 local terms energy: -237.705040 where: bonds (distance) C4'-P energy: -42.226 bonds (distance) P-C4' energy: -44.876 flat angles C4'-P-C4' energy: -68.067 flat angles P-C4'-P energy: -30.938 tors. eta vs tors. theta energy: -51.598 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -769.096444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.096444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.605959 (E_RNA) where: Base-Base interactions energy: -534.975 where: short stacking energy: -211.121 Base-Backbone interact. energy: 2.788 local terms energy: -237.418947 where: bonds (distance) C4'-P energy: -45.015 bonds (distance) P-C4' energy: -50.317 flat angles C4'-P-C4' energy: -53.712 flat angles P-C4'-P energy: -37.518 tors. eta vs tors. theta energy: -50.857 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -1105.059643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.059643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1107.118117 (E_RNA) where: Base-Base interactions energy: -762.411 where: short stacking energy: -336.748 Base-Backbone interact. energy: -0.953 local terms energy: -343.754047 where: bonds (distance) C4'-P energy: -61.352 bonds (distance) P-C4' energy: -57.186 flat angles C4'-P-C4' energy: -72.642 flat angles P-C4'-P energy: -52.291 tors. eta vs tors. theta energy: -100.284 Dist. restrs. and SS energy: 2.058 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -1117.864508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1117.864508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1118.933921 (E_RNA) where: Base-Base interactions energy: -776.173 where: short stacking energy: -325.812 Base-Backbone interact. energy: -0.067 local terms energy: -342.694101 where: bonds (distance) C4'-P energy: -60.786 bonds (distance) P-C4' energy: -57.974 flat angles C4'-P-C4' energy: -73.878 flat angles P-C4'-P energy: -44.546 tors. eta vs tors. theta energy: -105.510 Dist. restrs. and SS energy: 1.069 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -1017.725781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.725781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1019.499370 (E_RNA) where: Base-Base interactions energy: -691.366 where: short stacking energy: -294.695 Base-Backbone interact. energy: -1.152 local terms energy: -326.981145 where: bonds (distance) C4'-P energy: -61.280 bonds (distance) P-C4' energy: -63.586 flat angles C4'-P-C4' energy: -63.401 flat angles P-C4'-P energy: -50.508 tors. eta vs tors. theta energy: -88.207 Dist. restrs. and SS energy: 1.774 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -987.400756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -987.400756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.286172 (E_RNA) where: Base-Base interactions energy: -680.403 where: short stacking energy: -290.351 Base-Backbone interact. energy: -1.361 local terms energy: -306.521619 where: bonds (distance) C4'-P energy: -56.870 bonds (distance) P-C4' energy: -54.966 flat angles C4'-P-C4' energy: -59.260 flat angles P-C4'-P energy: -49.618 tors. eta vs tors. theta energy: -85.808 Dist. restrs. and SS energy: 0.885 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -934.630159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.630159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.514850 (E_RNA) where: Base-Base interactions energy: -634.616 where: short stacking energy: -276.829 Base-Backbone interact. energy: -1.896 local terms energy: -299.003448 where: bonds (distance) C4'-P energy: -45.941 bonds (distance) P-C4' energy: -57.512 flat angles C4'-P-C4' energy: -69.800 flat angles P-C4'-P energy: -42.786 tors. eta vs tors. theta energy: -82.964 Dist. restrs. and SS energy: 0.885 (S_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: 461 Temperature: 1.150000 Total energy: -912.707016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -912.707016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -913.745042 (E_RNA) where: Base-Base interactions energy: -638.013 where: short stacking energy: -261.723 Base-Backbone interact. energy: -0.824 local terms energy: -274.907951 where: bonds (distance) C4'-P energy: -46.675 bonds (distance) P-C4' energy: -61.184 flat angles C4'-P-C4' energy: -52.777 flat angles P-C4'-P energy: -45.895 tors. eta vs tors. theta energy: -68.377 Dist. restrs. and SS energy: 1.038 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -871.308735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.308735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -874.864434 (E_RNA) where: Base-Base interactions energy: -596.868 where: short stacking energy: -255.758 Base-Backbone interact. energy: 0.096 local terms energy: -278.092394 where: bonds (distance) C4'-P energy: -58.552 bonds (distance) P-C4' energy: -61.222 flat angles C4'-P-C4' energy: -53.670 flat angles P-C4'-P energy: -29.571 tors. eta vs tors. theta energy: -75.078 Dist. restrs. and SS energy: 3.556 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -773.429390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.429390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.980494 (E_RNA) where: Base-Base interactions energy: -529.184 where: short stacking energy: -216.031 Base-Backbone interact. energy: 0.398 local terms energy: -246.194035 where: bonds (distance) C4'-P energy: -41.237 bonds (distance) P-C4' energy: -54.727 flat angles C4'-P-C4' energy: -56.456 flat angles P-C4'-P energy: -39.071 tors. eta vs tors. theta energy: -54.703 Dist. restrs. and SS energy: 1.551 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -771.610454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.610454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.349979 (E_RNA) where: Base-Base interactions energy: -524.815 where: short stacking energy: -204.706 Base-Backbone interact. energy: 0.511 local terms energy: -248.046006 where: bonds (distance) C4'-P energy: -52.219 bonds (distance) P-C4' energy: -57.712 flat angles C4'-P-C4' energy: -46.536 flat angles P-C4'-P energy: -39.431 tors. eta vs tors. theta energy: -52.147 Dist. restrs. and SS energy: 0.740 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -759.617034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.617034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.930752 (E_RNA) where: Base-Base interactions energy: -528.527 where: short stacking energy: -218.145 Base-Backbone interact. energy: -5.070 local terms energy: -226.333155 where: bonds (distance) C4'-P energy: -49.854 bonds (distance) P-C4' energy: -40.148 flat angles C4'-P-C4' energy: -49.227 flat angles P-C4'-P energy: -33.844 tors. eta vs tors. theta energy: -53.260 Dist. restrs. and SS energy: 0.314 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -1101.702025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.702025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.254551 (E_RNA) where: Base-Base interactions energy: -750.979 where: short stacking energy: -318.100 Base-Backbone interact. energy: -0.105 local terms energy: -352.171458 where: bonds (distance) C4'-P energy: -60.893 bonds (distance) P-C4' energy: -61.874 flat angles C4'-P-C4' energy: -77.280 flat angles P-C4'-P energy: -54.506 tors. eta vs tors. theta energy: -97.618 Dist. restrs. and SS energy: 1.553 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -1120.800666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1120.800666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.868714 (E_RNA) where: Base-Base interactions energy: -765.030 where: short stacking energy: -324.632 Base-Backbone interact. energy: -0.580 local terms energy: -356.258515 where: bonds (distance) C4'-P energy: -65.255 bonds (distance) P-C4' energy: -64.639 flat angles C4'-P-C4' energy: -71.586 flat angles P-C4'-P energy: -51.209 tors. eta vs tors. theta energy: -103.570 Dist. restrs. and SS energy: 1.068 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -1024.223102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1024.223102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1025.587073 (E_RNA) where: Base-Base interactions energy: -697.950 where: short stacking energy: -281.413 Base-Backbone interact. energy: 1.006 local terms energy: -328.643858 where: bonds (distance) C4'-P energy: -54.277 bonds (distance) P-C4' energy: -67.203 flat angles C4'-P-C4' energy: -70.319 flat angles P-C4'-P energy: -44.389 tors. eta vs tors. theta energy: -92.456 Dist. restrs. and SS energy: 1.364 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -994.409111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.409111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -996.322072 (E_RNA) where: Base-Base interactions energy: -676.636 where: short stacking energy: -288.368 Base-Backbone interact. energy: -0.861 local terms energy: -318.825275 where: bonds (distance) C4'-P energy: -53.321 bonds (distance) P-C4' energy: -60.477 flat angles C4'-P-C4' energy: -70.908 flat angles P-C4'-P energy: -44.022 tors. eta vs tors. theta energy: -90.097 Dist. restrs. and SS energy: 1.913 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -941.376201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.376201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.380886 (E_RNA) where: Base-Base interactions energy: -653.822 where: short stacking energy: -252.650 Base-Backbone interact. energy: -0.735 local terms energy: -287.824375 where: bonds (distance) C4'-P energy: -61.391 bonds (distance) P-C4' energy: -55.708 flat angles C4'-P-C4' energy: -57.600 flat angles P-C4'-P energy: -39.739 tors. eta vs tors. theta energy: -73.386 Dist. restrs. and SS energy: 1.005 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -875.321188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -875.321188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -876.229019 (E_RNA) where: Base-Base interactions energy: -601.486 where: short stacking energy: -243.513 Base-Backbone interact. energy: -0.600 local terms energy: -274.142812 where: bonds (distance) C4'-P energy: -65.682 bonds (distance) P-C4' energy: -53.726 flat angles C4'-P-C4' energy: -54.893 flat angles P-C4'-P energy: -38.222 tors. eta vs tors. theta energy: -61.620 Dist. restrs. and SS energy: 0.908 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -863.074342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -863.074342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -864.137942 (E_RNA) where: Base-Base interactions energy: -584.758 where: short stacking energy: -242.743 Base-Backbone interact. energy: 1.385 local terms energy: -280.764754 where: bonds (distance) C4'-P energy: -51.369 bonds (distance) P-C4' energy: -51.273 flat angles C4'-P-C4' energy: -55.084 flat angles P-C4'-P energy: -38.993 tors. eta vs tors. theta energy: -84.046 Dist. restrs. and SS energy: 1.064 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -789.876165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.876165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.042956 (E_RNA) where: Base-Base interactions energy: -543.168 where: short stacking energy: -220.573 Base-Backbone interact. energy: -1.533 local terms energy: -246.341303 where: bonds (distance) C4'-P energy: -52.613 bonds (distance) P-C4' energy: -44.688 flat angles C4'-P-C4' energy: -58.412 flat angles P-C4'-P energy: -27.748 tors. eta vs tors. theta energy: -62.880 Dist. restrs. and SS energy: 1.167 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -765.453030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.453030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.380664 (E_RNA) where: Base-Base interactions energy: -504.605 where: short stacking energy: -204.918 Base-Backbone interact. energy: 0.127 local terms energy: -262.902668 where: bonds (distance) C4'-P energy: -55.684 bonds (distance) P-C4' energy: -46.344 flat angles C4'-P-C4' energy: -62.558 flat angles P-C4'-P energy: -37.973 tors. eta vs tors. theta energy: -60.344 Dist. restrs. and SS energy: 1.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -733.995315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.995315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.157811 (E_RNA) where: Base-Base interactions energy: -508.132 where: short stacking energy: -211.108 Base-Backbone interact. energy: -0.370 local terms energy: -226.656197 where: bonds (distance) C4'-P energy: -45.777 bonds (distance) P-C4' energy: -39.329 flat angles C4'-P-C4' energy: -57.505 flat angles P-C4'-P energy: -29.948 tors. eta vs tors. theta energy: -54.096 Dist. restrs. and SS energy: 1.162 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -1100.580243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.580243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.024375 (E_RNA) where: Base-Base interactions energy: -754.744 where: short stacking energy: -300.954 Base-Backbone interact. energy: -1.673 local terms energy: -344.608029 where: bonds (distance) C4'-P energy: -63.415 bonds (distance) P-C4' energy: -66.258 flat angles C4'-P-C4' energy: -67.591 flat angles P-C4'-P energy: -53.593 tors. eta vs tors. theta energy: -93.751 Dist. restrs. and SS energy: 0.444 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -1101.810548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1101.810548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.495399 (E_RNA) where: Base-Base interactions energy: -759.249 where: short stacking energy: -310.781 Base-Backbone interact. energy: -0.803 local terms energy: -342.443328 where: bonds (distance) C4'-P energy: -56.196 bonds (distance) P-C4' energy: -60.950 flat angles C4'-P-C4' energy: -77.927 flat angles P-C4'-P energy: -43.903 tors. eta vs tors. theta energy: -103.468 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -997.705416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.705416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.123415 (E_RNA) where: Base-Base interactions energy: -662.171 where: short stacking energy: -288.607 Base-Backbone interact. energy: -0.245 local terms energy: -336.707279 where: bonds (distance) C4'-P energy: -60.368 bonds (distance) P-C4' energy: -63.883 flat angles C4'-P-C4' energy: -73.788 flat angles P-C4'-P energy: -50.150 tors. eta vs tors. theta energy: -88.518 Dist. restrs. and SS energy: 1.418 (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: 1 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -997.294944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -997.294944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -999.262332 (E_RNA) where: Base-Base interactions energy: -687.570 where: short stacking energy: -287.346 Base-Backbone interact. energy: -0.326 local terms energy: -311.366501 where: bonds (distance) C4'-P energy: -57.219 bonds (distance) P-C4' energy: -59.184 flat angles C4'-P-C4' energy: -61.067 flat angles P-C4'-P energy: -48.431 tors. eta vs tors. theta energy: -85.466 Dist. restrs. and SS energy: 1.967 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -929.425616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -929.425616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -930.149561 (E_RNA) where: Base-Base interactions energy: -640.075 where: short stacking energy: -244.031 Base-Backbone interact. energy: -1.580 local terms energy: -288.494722 where: bonds (distance) C4'-P energy: -68.392 bonds (distance) P-C4' energy: -55.083 flat angles C4'-P-C4' energy: -59.541 flat angles P-C4'-P energy: -37.038 tors. eta vs tors. theta energy: -68.440 Dist. restrs. and SS energy: 0.724 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -861.940316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.940316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.859422 (E_RNA) where: Base-Base interactions energy: -586.132 where: short stacking energy: -251.376 Base-Backbone interact. energy: 1.691 local terms energy: -279.418456 where: bonds (distance) C4'-P energy: -58.454 bonds (distance) P-C4' energy: -54.373 flat angles C4'-P-C4' energy: -67.276 flat angles P-C4'-P energy: -34.684 tors. eta vs tors. theta energy: -64.632 Dist. restrs. and SS energy: 1.919 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -864.067105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -864.067105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.568912 (E_RNA) where: Base-Base interactions energy: -583.712 where: short stacking energy: -241.140 Base-Backbone interact. energy: -0.102 local terms energy: -283.755033 where: bonds (distance) C4'-P energy: -56.399 bonds (distance) P-C4' energy: -57.106 flat angles C4'-P-C4' energy: -64.071 flat angles P-C4'-P energy: -37.739 tors. eta vs tors. theta energy: -68.440 Dist. restrs. and SS energy: 3.502 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -794.749081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.749081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.186984 (E_RNA) where: Base-Base interactions energy: -521.960 where: short stacking energy: -215.785 Base-Backbone interact. energy: -1.528 local terms energy: -272.698885 where: bonds (distance) C4'-P energy: -59.448 bonds (distance) P-C4' energy: -53.683 flat angles C4'-P-C4' energy: -61.730 flat angles P-C4'-P energy: -40.225 tors. eta vs tors. theta energy: -57.613 Dist. restrs. and SS energy: 1.438 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -741.064461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.064461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.727127 (E_RNA) where: Base-Base interactions energy: -520.243 where: short stacking energy: -202.027 Base-Backbone interact. energy: 6.413 local terms energy: -228.896835 where: bonds (distance) C4'-P energy: -49.394 bonds (distance) P-C4' energy: -45.424 flat angles C4'-P-C4' energy: -45.358 flat angles P-C4'-P energy: -36.900 tors. eta vs tors. theta energy: -51.821 Dist. restrs. and SS energy: 1.663 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -782.857739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.857739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.655172 (E_RNA) where: Base-Base interactions energy: -553.778 where: short stacking energy: -207.944 Base-Backbone interact. energy: 1.083 local terms energy: -230.960313 where: bonds (distance) C4'-P energy: -43.385 bonds (distance) P-C4' energy: -45.664 flat angles C4'-P-C4' energy: -52.777 flat angles P-C4'-P energy: -27.959 tors. eta vs tors. theta energy: -61.174 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -1138.998111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.998111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1140.015460 (E_RNA) where: Base-Base interactions energy: -787.873 where: short stacking energy: -333.335 Base-Backbone interact. energy: -0.457 local terms energy: -351.685276 where: bonds (distance) C4'-P energy: -58.507 bonds (distance) P-C4' energy: -64.572 flat angles C4'-P-C4' energy: -75.993 flat angles P-C4'-P energy: -47.454 tors. eta vs tors. theta energy: -105.160 Dist. restrs. and SS energy: 1.017 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -1084.577600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.577600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.616659 (E_RNA) where: Base-Base interactions energy: -743.941 where: short stacking energy: -316.135 Base-Backbone interact. energy: 1.323 local terms energy: -342.998633 where: bonds (distance) C4'-P energy: -52.685 bonds (distance) P-C4' energy: -55.036 flat angles C4'-P-C4' energy: -79.984 flat angles P-C4'-P energy: -52.416 tors. eta vs tors. theta energy: -102.878 Dist. restrs. and SS energy: 1.039 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -1051.612580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1051.612580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.685188 (E_RNA) where: Base-Base interactions energy: -731.775 where: short stacking energy: -293.131 Base-Backbone interact. energy: -0.937 local terms energy: -319.972893 where: bonds (distance) C4'-P energy: -60.360 bonds (distance) P-C4' energy: -57.531 flat angles C4'-P-C4' energy: -60.998 flat angles P-C4'-P energy: -47.132 tors. eta vs tors. theta energy: -93.951 Dist. restrs. and SS energy: 1.073 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -1009.588050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1009.588050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1010.098309 (E_RNA) where: Base-Base interactions energy: -682.444 where: short stacking energy: -281.925 Base-Backbone interact. energy: 1.298 local terms energy: -328.952187 where: bonds (distance) C4'-P energy: -59.318 bonds (distance) P-C4' energy: -59.981 flat angles C4'-P-C4' energy: -63.755 flat angles P-C4'-P energy: -52.809 tors. eta vs tors. theta energy: -93.089 Dist. restrs. and SS energy: 0.510 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -985.444532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.444532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.520257 (E_RNA) where: Base-Base interactions energy: -692.918 where: short stacking energy: -288.000 Base-Backbone interact. energy: -0.637 local terms energy: -292.965111 where: bonds (distance) C4'-P energy: -58.128 bonds (distance) P-C4' energy: -54.043 flat angles C4'-P-C4' energy: -55.891 flat angles P-C4'-P energy: -46.923 tors. eta vs tors. theta energy: -77.981 Dist. restrs. and SS energy: 1.076 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -883.180522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -883.180522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.999023 (E_RNA) where: Base-Base interactions energy: -605.373 where: short stacking energy: -261.437 Base-Backbone interact. energy: -0.101 local terms energy: -278.524707 where: bonds (distance) C4'-P energy: -50.382 bonds (distance) P-C4' energy: -51.121 flat angles C4'-P-C4' energy: -68.446 flat angles P-C4'-P energy: -35.860 tors. eta vs tors. theta energy: -72.716 Dist. restrs. and SS energy: 0.819 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -828.334337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.334337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.243168 (E_RNA) where: Base-Base interactions energy: -554.246 where: short stacking energy: -240.677 Base-Backbone interact. energy: -0.898 local terms energy: -275.099362 where: bonds (distance) C4'-P energy: -63.209 bonds (distance) P-C4' energy: -54.164 flat angles C4'-P-C4' energy: -58.718 flat angles P-C4'-P energy: -36.931 tors. eta vs tors. theta energy: -62.077 Dist. restrs. and SS energy: 1.909 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -862.534404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -862.534404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -863.636922 (E_RNA) where: Base-Base interactions energy: -580.161 where: short stacking energy: -231.493 Base-Backbone interact. energy: -0.332 local terms energy: -283.143360 where: bonds (distance) C4'-P energy: -58.095 bonds (distance) P-C4' energy: -61.335 flat angles C4'-P-C4' energy: -55.607 flat angles P-C4'-P energy: -40.926 tors. eta vs tors. theta energy: -67.180 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -754.307976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.307976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.977905 (E_RNA) where: Base-Base interactions energy: -504.064 where: short stacking energy: -211.723 Base-Backbone interact. energy: -0.004 local terms energy: -253.909947 where: bonds (distance) C4'-P energy: -47.018 bonds (distance) P-C4' energy: -56.123 flat angles C4'-P-C4' energy: -52.977 flat angles P-C4'-P energy: -43.853 tors. eta vs tors. theta energy: -53.939 Dist. restrs. and SS energy: 3.670 (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: 4 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -717.246168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.246168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.741143 (E_RNA) where: Base-Base interactions energy: -471.586 where: short stacking energy: -192.738 Base-Backbone interact. energy: -0.859 local terms energy: -246.296580 where: bonds (distance) C4'-P energy: -59.414 bonds (distance) P-C4' energy: -53.045 flat angles C4'-P-C4' energy: -42.365 flat angles P-C4'-P energy: -41.565 tors. eta vs tors. theta energy: -49.908 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -1121.696644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.696644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.364672 (E_RNA) where: Base-Base interactions energy: -776.362 where: short stacking energy: -325.660 Base-Backbone interact. energy: -0.279 local terms energy: -345.724283 where: bonds (distance) C4'-P energy: -62.042 bonds (distance) P-C4' energy: -58.707 flat angles C4'-P-C4' energy: -71.761 flat angles P-C4'-P energy: -48.234 tors. eta vs tors. theta energy: -104.980 Dist. restrs. and SS energy: 0.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -1085.160897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1085.160897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1085.612613 (E_RNA) where: Base-Base interactions energy: -752.988 where: short stacking energy: -329.264 Base-Backbone interact. energy: -0.528 local terms energy: -332.096349 where: bonds (distance) C4'-P energy: -54.978 bonds (distance) P-C4' energy: -61.363 flat angles C4'-P-C4' energy: -65.695 flat angles P-C4'-P energy: -46.614 tors. eta vs tors. theta energy: -103.447 Dist. restrs. and SS energy: 0.452 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -1044.803856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.803856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1046.545670 (E_RNA) where: Base-Base interactions energy: -722.261 where: short stacking energy: -305.661 Base-Backbone interact. energy: -0.654 local terms energy: -323.630880 where: bonds (distance) C4'-P energy: -56.935 bonds (distance) P-C4' energy: -63.413 flat angles C4'-P-C4' energy: -69.610 flat angles P-C4'-P energy: -47.509 tors. eta vs tors. theta energy: -86.164 Dist. restrs. and SS energy: 1.742 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -1026.130877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.130877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1028.007186 (E_RNA) where: Base-Base interactions energy: -712.327 where: short stacking energy: -295.955 Base-Backbone interact. energy: -0.656 local terms energy: -315.023792 where: bonds (distance) C4'-P energy: -57.180 bonds (distance) P-C4' energy: -68.621 flat angles C4'-P-C4' energy: -56.502 flat angles P-C4'-P energy: -41.357 tors. eta vs tors. theta energy: -91.364 Dist. restrs. and SS energy: 1.876 (S_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: 465 Temperature: 1.100000 Total energy: -962.446938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.446938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.326899 (E_RNA) where: Base-Base interactions energy: -675.519 where: short stacking energy: -274.815 Base-Backbone interact. energy: -0.263 local terms energy: -288.544927 where: bonds (distance) C4'-P energy: -45.946 bonds (distance) P-C4' energy: -59.085 flat angles C4'-P-C4' energy: -70.911 flat angles P-C4'-P energy: -37.542 tors. eta vs tors. theta energy: -75.060 Dist. restrs. and SS energy: 1.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -893.270711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -893.270711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -894.480050 (E_RNA) where: Base-Base interactions energy: -598.326 where: short stacking energy: -259.447 Base-Backbone interact. energy: -0.232 local terms energy: -295.921713 where: bonds (distance) C4'-P energy: -54.889 bonds (distance) P-C4' energy: -62.297 flat angles C4'-P-C4' energy: -63.493 flat angles P-C4'-P energy: -43.171 tors. eta vs tors. theta energy: -72.071 Dist. restrs. and SS energy: 1.209 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -816.977032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.977032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.122826 (E_RNA) where: Base-Base interactions energy: -552.395 where: short stacking energy: -220.321 Base-Backbone interact. energy: -1.670 local terms energy: -264.057349 where: bonds (distance) C4'-P energy: -51.368 bonds (distance) P-C4' energy: -60.822 flat angles C4'-P-C4' energy: -54.772 flat angles P-C4'-P energy: -29.763 tors. eta vs tors. theta energy: -67.333 Dist. restrs. and SS energy: 1.146 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -853.538798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -853.538798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -854.900648 (E_RNA) where: Base-Base interactions energy: -577.068 where: short stacking energy: -240.499 Base-Backbone interact. energy: -1.565 local terms energy: -276.267227 where: bonds (distance) C4'-P energy: -55.554 bonds (distance) P-C4' energy: -62.427 flat angles C4'-P-C4' energy: -53.034 flat angles P-C4'-P energy: -38.960 tors. eta vs tors. theta energy: -66.292 Dist. restrs. and SS energy: 1.362 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -746.200334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.200334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.800165 (E_RNA) where: Base-Base interactions energy: -513.371 where: short stacking energy: -194.355 Base-Backbone interact. energy: -0.020 local terms energy: -233.409714 where: bonds (distance) C4'-P energy: -52.896 bonds (distance) P-C4' energy: -54.494 flat angles C4'-P-C4' energy: -46.808 flat angles P-C4'-P energy: -30.326 tors. eta vs tors. theta energy: -48.886 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -762.545339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.545339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.366428 (E_RNA) where: Base-Base interactions energy: -514.355 where: short stacking energy: -194.489 Base-Backbone interact. energy: 0.637 local terms energy: -249.648694 where: bonds (distance) C4'-P energy: -46.188 bonds (distance) P-C4' energy: -49.649 flat angles C4'-P-C4' energy: -54.543 flat angles P-C4'-P energy: -35.775 tors. eta vs tors. theta energy: -63.494 Dist. restrs. and SS energy: 0.821 (S_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: 466 Temperature: 0.900000 Total energy: -1094.108310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.108310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1094.792933 (E_RNA) where: Base-Base interactions energy: -738.504 where: short stacking energy: -317.870 Base-Backbone interact. energy: -0.450 local terms energy: -355.839753 where: bonds (distance) C4'-P energy: -59.341 bonds (distance) P-C4' energy: -67.715 flat angles C4'-P-C4' energy: -75.902 flat angles P-C4'-P energy: -48.604 tors. eta vs tors. theta energy: -104.279 Dist. restrs. and SS energy: 0.685 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -1114.132220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1114.132220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1114.614507 (E_RNA) where: Base-Base interactions energy: -773.585 where: short stacking energy: -315.335 Base-Backbone interact. energy: 0.419 local terms energy: -341.449182 where: bonds (distance) C4'-P energy: -60.923 bonds (distance) P-C4' energy: -67.720 flat angles C4'-P-C4' energy: -70.746 flat angles P-C4'-P energy: -45.678 tors. eta vs tors. theta energy: -96.382 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -1058.409627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.409627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.930728 (E_RNA) where: Base-Base interactions energy: -731.824 where: short stacking energy: -312.174 Base-Backbone interact. energy: -0.631 local terms energy: -327.475421 where: bonds (distance) C4'-P energy: -55.523 bonds (distance) P-C4' energy: -57.860 flat angles C4'-P-C4' energy: -71.066 flat angles P-C4'-P energy: -50.343 tors. eta vs tors. theta energy: -92.684 Dist. restrs. and SS energy: 1.521 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -1044.109635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.109635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.749165 (E_RNA) where: Base-Base interactions energy: -720.843 where: short stacking energy: -293.627 Base-Backbone interact. energy: -2.123 local terms energy: -321.783294 where: bonds (distance) C4'-P energy: -61.236 bonds (distance) P-C4' energy: -63.293 flat angles C4'-P-C4' energy: -61.386 flat angles P-C4'-P energy: -44.801 tors. eta vs tors. theta energy: -91.067 Dist. restrs. and SS energy: 0.640 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -972.622817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.622817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.598156 (E_RNA) where: Base-Base interactions energy: -671.816 where: short stacking energy: -283.080 Base-Backbone interact. energy: -1.294 local terms energy: -301.488506 where: bonds (distance) C4'-P energy: -55.362 bonds (distance) P-C4' energy: -58.853 flat angles C4'-P-C4' energy: -59.601 flat angles P-C4'-P energy: -43.346 tors. eta vs tors. theta energy: -84.326 Dist. restrs. and SS energy: 1.975 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -908.874909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.874909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -909.078192 (E_RNA) where: Base-Base interactions energy: -594.300 where: short stacking energy: -247.036 Base-Backbone interact. energy: 0.182 local terms energy: -314.960571 where: bonds (distance) C4'-P energy: -65.320 bonds (distance) P-C4' energy: -63.680 flat angles C4'-P-C4' energy: -66.686 flat angles P-C4'-P energy: -40.768 tors. eta vs tors. theta energy: -78.507 Dist. restrs. and SS energy: 0.203 (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: 7 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -869.435180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.435180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.881404 (E_RNA) where: Base-Base interactions energy: -594.207 where: short stacking energy: -236.008 Base-Backbone interact. energy: -1.358 local terms energy: -275.316280 where: bonds (distance) C4'-P energy: -51.170 bonds (distance) P-C4' energy: -70.182 flat angles C4'-P-C4' energy: -47.802 flat angles P-C4'-P energy: -31.889 tors. eta vs tors. theta energy: -74.273 Dist. restrs. and SS energy: 1.446 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -799.986913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.986913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.635203 (E_RNA) where: Base-Base interactions energy: -556.981 where: short stacking energy: -225.573 Base-Backbone interact. energy: -0.349 local terms energy: -243.305301 where: bonds (distance) C4'-P energy: -42.168 bonds (distance) P-C4' energy: -53.736 flat angles C4'-P-C4' energy: -61.694 flat angles P-C4'-P energy: -30.854 tors. eta vs tors. theta energy: -54.853 Dist. restrs. and SS energy: 0.648 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -800.265050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.265050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.870860 (E_RNA) where: Base-Base interactions energy: -548.537 where: short stacking energy: -221.974 Base-Backbone interact. energy: -0.426 local terms energy: -251.907492 where: bonds (distance) C4'-P energy: -53.028 bonds (distance) P-C4' energy: -40.922 flat angles C4'-P-C4' energy: -56.901 flat angles P-C4'-P energy: -39.846 tors. eta vs tors. theta energy: -61.210 Dist. restrs. and SS energy: 0.606 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -734.216471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.216471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.472021 (E_RNA) where: Base-Base interactions energy: -500.821 where: short stacking energy: -188.279 Base-Backbone interact. energy: 2.633 local terms energy: -237.284026 where: bonds (distance) C4'-P energy: -47.656 bonds (distance) P-C4' energy: -55.260 flat angles C4'-P-C4' energy: -54.250 flat angles P-C4'-P energy: -28.653 tors. eta vs tors. theta energy: -51.465 Dist. restrs. and SS energy: 1.256 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -1097.762741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.762741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.600671 (E_RNA) where: Base-Base interactions energy: -738.350 where: short stacking energy: -322.910 Base-Backbone interact. energy: -0.994 local terms energy: -359.257326 where: bonds (distance) C4'-P energy: -67.924 bonds (distance) P-C4' energy: -64.065 flat angles C4'-P-C4' energy: -79.517 flat angles P-C4'-P energy: -48.705 tors. eta vs tors. theta energy: -99.047 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -1119.558359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1119.558359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1120.487166 (E_RNA) where: Base-Base interactions energy: -763.870 where: short stacking energy: -332.632 Base-Backbone interact. energy: -0.730 local terms energy: -355.887318 where: bonds (distance) C4'-P energy: -65.677 bonds (distance) P-C4' energy: -62.165 flat angles C4'-P-C4' energy: -72.068 flat angles P-C4'-P energy: -57.226 tors. eta vs tors. theta energy: -98.751 Dist. restrs. and SS energy: 0.929 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -1043.961914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.961914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.349850 (E_RNA) where: Base-Base interactions energy: -721.743 where: short stacking energy: -290.098 Base-Backbone interact. energy: -3.388 local terms energy: -319.218957 where: bonds (distance) C4'-P energy: -61.480 bonds (distance) P-C4' energy: -59.881 flat angles C4'-P-C4' energy: -58.192 flat angles P-C4'-P energy: -51.418 tors. eta vs tors. theta energy: -88.247 Dist. restrs. and SS energy: 0.388 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -1048.337165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.337165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1049.214932 (E_RNA) where: Base-Base interactions energy: -739.198 where: short stacking energy: -279.551 Base-Backbone interact. energy: -0.398 local terms energy: -309.618438 where: bonds (distance) C4'-P energy: -49.475 bonds (distance) P-C4' energy: -55.855 flat angles C4'-P-C4' energy: -67.774 flat angles P-C4'-P energy: -45.605 tors. eta vs tors. theta energy: -90.909 Dist. restrs. and SS energy: 0.878 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -935.718621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -935.718621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -936.362720 (E_RNA) where: Base-Base interactions energy: -631.079 where: short stacking energy: -272.538 Base-Backbone interact. energy: 1.428 local terms energy: -306.711883 where: bonds (distance) C4'-P energy: -59.001 bonds (distance) P-C4' energy: -62.385 flat angles C4'-P-C4' energy: -51.464 flat angles P-C4'-P energy: -53.305 tors. eta vs tors. theta energy: -80.556 Dist. restrs. and SS energy: 0.644 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -889.267728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -889.267728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -890.024049 (E_RNA) where: Base-Base interactions energy: -599.850 where: short stacking energy: -247.148 Base-Backbone interact. energy: -1.138 local terms energy: -289.036199 where: bonds (distance) C4'-P energy: -52.285 bonds (distance) P-C4' energy: -58.719 flat angles C4'-P-C4' energy: -58.952 flat angles P-C4'-P energy: -42.695 tors. eta vs tors. theta energy: -76.385 Dist. restrs. and SS energy: 0.756 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -892.260046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -892.260046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -893.833533 (E_RNA) where: Base-Base interactions energy: -626.228 where: short stacking energy: -258.072 Base-Backbone interact. energy: -0.704 local terms energy: -266.900906 where: bonds (distance) C4'-P energy: -41.591 bonds (distance) P-C4' energy: -48.341 flat angles C4'-P-C4' energy: -55.842 flat angles P-C4'-P energy: -47.159 tors. eta vs tors. theta energy: -73.967 Dist. restrs. and SS energy: 1.573 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -815.905847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.905847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.847256 (E_RNA) where: Base-Base interactions energy: -540.708 where: short stacking energy: -224.001 Base-Backbone interact. energy: 0.137 local terms energy: -277.276812 where: bonds (distance) C4'-P energy: -66.554 bonds (distance) P-C4' energy: -50.441 flat angles C4'-P-C4' energy: -55.306 flat angles P-C4'-P energy: -37.476 tors. eta vs tors. theta energy: -67.500 Dist. restrs. and SS energy: 1.941 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -755.528140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.528140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.871321 (E_RNA) where: Base-Base interactions energy: -493.698 where: short stacking energy: -184.400 Base-Backbone interact. energy: -1.838 local terms energy: -261.334829 where: bonds (distance) C4'-P energy: -57.301 bonds (distance) P-C4' energy: -55.080 flat angles C4'-P-C4' energy: -58.894 flat angles P-C4'-P energy: -33.473 tors. eta vs tors. theta energy: -56.588 Dist. restrs. and SS energy: 1.343 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -730.074316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.074316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.918352 (E_RNA) where: Base-Base interactions energy: -504.080 where: short stacking energy: -197.450 Base-Backbone interact. energy: 0.163 local terms energy: -229.001111 where: bonds (distance) C4'-P energy: -49.692 bonds (distance) P-C4' energy: -40.381 flat angles C4'-P-C4' energy: -50.764 flat angles P-C4'-P energy: -38.898 tors. eta vs tors. theta energy: -49.266 Dist. restrs. and SS energy: 2.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -1130.741297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.741297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1131.102438 (E_RNA) where: Base-Base interactions energy: -781.515 where: short stacking energy: -322.255 Base-Backbone interact. energy: -1.796 local terms energy: -347.790724 where: bonds (distance) C4'-P energy: -55.717 bonds (distance) P-C4' energy: -66.823 flat angles C4'-P-C4' energy: -72.531 flat angles P-C4'-P energy: -45.342 tors. eta vs tors. theta energy: -107.378 Dist. restrs. and SS energy: 0.361 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -1086.664394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.664394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.756545 (E_RNA) where: Base-Base interactions energy: -742.222 where: short stacking energy: -306.424 Base-Backbone interact. energy: -1.385 local terms energy: -344.149422 where: bonds (distance) C4'-P energy: -66.840 bonds (distance) P-C4' energy: -61.746 flat angles C4'-P-C4' energy: -72.759 flat angles P-C4'-P energy: -46.621 tors. eta vs tors. theta energy: -96.184 Dist. restrs. and SS energy: 1.092 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -1048.851639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1048.851639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.126701 (E_RNA) where: Base-Base interactions energy: -721.733 where: short stacking energy: -312.471 Base-Backbone interact. energy: -1.552 local terms energy: -327.841337 where: bonds (distance) C4'-P energy: -53.331 bonds (distance) P-C4' energy: -65.789 flat angles C4'-P-C4' energy: -68.301 flat angles P-C4'-P energy: -43.445 tors. eta vs tors. theta energy: -96.976 Dist. restrs. and SS energy: 2.275 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -1004.811137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.811137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.690083 (E_RNA) where: Base-Base interactions energy: -687.506 where: short stacking energy: -302.491 Base-Backbone interact. energy: 2.199 local terms energy: -320.382312 where: bonds (distance) C4'-P energy: -63.512 bonds (distance) P-C4' energy: -58.093 flat angles C4'-P-C4' energy: -67.353 flat angles P-C4'-P energy: -45.851 tors. eta vs tors. theta energy: -85.574 Dist. restrs. and SS energy: 0.879 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -941.327183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.327183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.471078 (E_RNA) where: Base-Base interactions energy: -642.884 where: short stacking energy: -263.993 Base-Backbone interact. energy: -3.383 local terms energy: -296.204619 where: bonds (distance) C4'-P energy: -56.011 bonds (distance) P-C4' energy: -58.364 flat angles C4'-P-C4' energy: -58.084 flat angles P-C4'-P energy: -41.841 tors. eta vs tors. theta energy: -81.905 Dist. restrs. and SS energy: 1.144 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -919.206967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -919.206967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.981725 (E_RNA) where: Base-Base interactions energy: -624.556 where: short stacking energy: -267.878 Base-Backbone interact. energy: 1.453 local terms energy: -296.878732 where: bonds (distance) C4'-P energy: -58.175 bonds (distance) P-C4' energy: -61.424 flat angles C4'-P-C4' energy: -57.743 flat angles P-C4'-P energy: -42.896 tors. eta vs tors. theta energy: -76.640 Dist. restrs. and SS energy: 0.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -874.082476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.082476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.381973 (E_RNA) where: Base-Base interactions energy: -605.667 where: short stacking energy: -244.810 Base-Backbone interact. energy: 0.504 local terms energy: -270.218898 where: bonds (distance) C4'-P energy: -60.501 bonds (distance) P-C4' energy: -54.959 flat angles C4'-P-C4' energy: -53.436 flat angles P-C4'-P energy: -38.255 tors. eta vs tors. theta energy: -63.068 Dist. restrs. and SS energy: 1.299 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -797.169172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.169172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.675466 (E_RNA) where: Base-Base interactions energy: -559.915 where: short stacking energy: -206.939 Base-Backbone interact. energy: 7.265 local terms energy: -246.026295 where: bonds (distance) C4'-P energy: -45.098 bonds (distance) P-C4' energy: -59.362 flat angles C4'-P-C4' energy: -56.143 flat angles P-C4'-P energy: -34.344 tors. eta vs tors. theta energy: -51.080 Dist. restrs. and SS energy: 1.506 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -779.677830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.677830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.293840 (E_RNA) where: Base-Base interactions energy: -522.843 where: short stacking energy: -214.136 Base-Backbone interact. energy: 1.295 local terms energy: -258.745280 where: bonds (distance) C4'-P energy: -47.886 bonds (distance) P-C4' energy: -59.051 flat angles C4'-P-C4' energy: -54.926 flat angles P-C4'-P energy: -39.116 tors. eta vs tors. theta energy: -57.767 Dist. restrs. and SS energy: 0.616 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -766.590276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.590276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.530616 (E_RNA) where: Base-Base interactions energy: -507.925 where: short stacking energy: -203.392 Base-Backbone interact. energy: 3.422 local terms energy: -263.027592 where: bonds (distance) C4'-P energy: -44.928 bonds (distance) P-C4' energy: -58.684 flat angles C4'-P-C4' energy: -61.978 flat angles P-C4'-P energy: -39.405 tors. eta vs tors. theta energy: -58.032 Dist. restrs. and SS energy: 0.940 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -1144.342282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1144.342282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1144.938733 (E_RNA) where: Base-Base interactions energy: -789.527 where: short stacking energy: -344.494 Base-Backbone interact. energy: -0.421 local terms energy: -354.990055 where: bonds (distance) C4'-P energy: -61.023 bonds (distance) P-C4' energy: -62.210 flat angles C4'-P-C4' energy: -70.767 flat angles P-C4'-P energy: -52.765 tors. eta vs tors. theta energy: -108.225 Dist. restrs. and SS energy: 0.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -1097.185792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.185792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1097.766974 (E_RNA) where: Base-Base interactions energy: -759.242 where: short stacking energy: -338.820 Base-Backbone interact. energy: 0.403 local terms energy: -338.927219 where: bonds (distance) C4'-P energy: -67.304 bonds (distance) P-C4' energy: -56.099 flat angles C4'-P-C4' energy: -68.324 flat angles P-C4'-P energy: -50.817 tors. eta vs tors. theta energy: -96.384 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -1039.172765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1039.172765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1040.666934 (E_RNA) where: Base-Base interactions energy: -712.543 where: short stacking energy: -296.438 Base-Backbone interact. energy: -0.310 local terms energy: -327.813093 where: bonds (distance) C4'-P energy: -62.323 bonds (distance) P-C4' energy: -67.783 flat angles C4'-P-C4' energy: -63.227 flat angles P-C4'-P energy: -47.606 tors. eta vs tors. theta energy: -86.875 Dist. restrs. and SS energy: 1.494 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -1013.176897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1013.176897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.028098 (E_RNA) where: Base-Base interactions energy: -685.926 where: short stacking energy: -269.575 Base-Backbone interact. energy: -1.532 local terms energy: -327.569654 where: bonds (distance) C4'-P energy: -58.964 bonds (distance) P-C4' energy: -58.063 flat angles C4'-P-C4' energy: -72.459 flat angles P-C4'-P energy: -47.780 tors. eta vs tors. theta energy: -90.304 Dist. restrs. and SS energy: 1.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -923.239295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.239295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.663913 (E_RNA) where: Base-Base interactions energy: -637.403 where: short stacking energy: -246.175 Base-Backbone interact. energy: -0.380 local terms energy: -286.881392 where: bonds (distance) C4'-P energy: -59.830 bonds (distance) P-C4' energy: -61.420 flat angles C4'-P-C4' energy: -60.135 flat angles P-C4'-P energy: -33.677 tors. eta vs tors. theta energy: -71.818 Dist. restrs. and SS energy: 1.425 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -962.567358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.567358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.264514 (E_RNA) where: Base-Base interactions energy: -650.674 where: short stacking energy: -255.214 Base-Backbone interact. energy: -1.181 local terms energy: -311.409772 where: bonds (distance) C4'-P energy: -62.254 bonds (distance) P-C4' energy: -59.916 flat angles C4'-P-C4' energy: -62.139 flat angles P-C4'-P energy: -49.065 tors. eta vs tors. theta energy: -78.036 Dist. restrs. and SS energy: 0.697 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -885.430292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -885.430292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -886.273975 (E_RNA) where: Base-Base interactions energy: -614.214 where: short stacking energy: -241.542 Base-Backbone interact. energy: -3.135 local terms energy: -268.924246 where: bonds (distance) C4'-P energy: -54.404 bonds (distance) P-C4' energy: -38.019 flat angles C4'-P-C4' energy: -59.830 flat angles P-C4'-P energy: -37.185 tors. eta vs tors. theta energy: -79.487 Dist. restrs. and SS energy: 0.844 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -811.562928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.562928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.793826 (E_RNA) where: Base-Base interactions energy: -552.643 where: short stacking energy: -219.385 Base-Backbone interact. energy: -0.738 local terms energy: -259.413250 where: bonds (distance) C4'-P energy: -49.666 bonds (distance) P-C4' energy: -48.710 flat angles C4'-P-C4' energy: -63.587 flat angles P-C4'-P energy: -36.449 tors. eta vs tors. theta energy: -61.000 Dist. restrs. and SS energy: 1.231 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -747.842676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.842676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.385552 (E_RNA) where: Base-Base interactions energy: -505.080 where: short stacking energy: -205.337 Base-Backbone interact. energy: -0.407 local terms energy: -243.898859 where: bonds (distance) C4'-P energy: -62.482 bonds (distance) P-C4' energy: -40.715 flat angles C4'-P-C4' energy: -53.321 flat angles P-C4'-P energy: -28.826 tors. eta vs tors. theta energy: -58.555 Dist. restrs. and SS energy: 1.543 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -733.973291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.973291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.179582 (E_RNA) where: Base-Base interactions energy: -525.197 where: short stacking energy: -211.548 Base-Backbone interact. energy: 1.705 local terms energy: -211.687986 where: bonds (distance) C4'-P energy: -53.063 bonds (distance) P-C4' energy: -44.710 flat angles C4'-P-C4' energy: -51.925 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -43.756 Dist. restrs. and SS energy: 1.206 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -1127.892942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.892942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.747976 (E_RNA) where: Base-Base interactions energy: -788.552 where: short stacking energy: -313.983 Base-Backbone interact. energy: -2.197 local terms energy: -337.999050 where: bonds (distance) C4'-P energy: -59.843 bonds (distance) P-C4' energy: -60.353 flat angles C4'-P-C4' energy: -73.403 flat angles P-C4'-P energy: -47.466 tors. eta vs tors. theta energy: -96.934 Dist. restrs. and SS energy: 0.855 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -1094.582229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.582229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.149703 (E_RNA) where: Base-Base interactions energy: -773.978 where: short stacking energy: -315.860 Base-Backbone interact. energy: -0.599 local terms energy: -321.572154 where: bonds (distance) C4'-P energy: -56.517 bonds (distance) P-C4' energy: -49.589 flat angles C4'-P-C4' energy: -70.943 flat angles P-C4'-P energy: -48.009 tors. eta vs tors. theta energy: -96.515 Dist. restrs. and SS energy: 1.567 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -1049.883132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1049.883132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.008576 (E_RNA) where: Base-Base interactions energy: -729.276 where: short stacking energy: -289.996 Base-Backbone interact. energy: -0.807 local terms energy: -321.925914 where: bonds (distance) C4'-P energy: -51.474 bonds (distance) P-C4' energy: -69.676 flat angles C4'-P-C4' energy: -65.746 flat angles P-C4'-P energy: -43.944 tors. eta vs tors. theta energy: -91.086 Dist. restrs. and SS energy: 2.125 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -1026.016718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1026.016718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1027.123072 (E_RNA) where: Base-Base interactions energy: -704.505 where: short stacking energy: -302.595 Base-Backbone interact. energy: -0.910 local terms energy: -321.708395 where: bonds (distance) C4'-P energy: -57.938 bonds (distance) P-C4' energy: -62.154 flat angles C4'-P-C4' energy: -66.082 flat angles P-C4'-P energy: -41.705 tors. eta vs tors. theta energy: -93.828 Dist. restrs. and SS energy: 1.106 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -985.124443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.124443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.372858 (E_RNA) where: Base-Base interactions energy: -672.895 where: short stacking energy: -275.981 Base-Backbone interact. energy: -1.863 local terms energy: -311.615364 where: bonds (distance) C4'-P energy: -62.642 bonds (distance) P-C4' energy: -55.550 flat angles C4'-P-C4' energy: -65.520 flat angles P-C4'-P energy: -51.181 tors. eta vs tors. theta energy: -76.722 Dist. restrs. and SS energy: 1.248 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -936.007643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -936.007643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -937.436951 (E_RNA) where: Base-Base interactions energy: -637.219 where: short stacking energy: -268.644 Base-Backbone interact. energy: 0.257 local terms energy: -300.475081 where: bonds (distance) C4'-P energy: -51.144 bonds (distance) P-C4' energy: -55.935 flat angles C4'-P-C4' energy: -69.046 flat angles P-C4'-P energy: -38.842 tors. eta vs tors. theta energy: -85.508 Dist. restrs. and SS energy: 1.429 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -854.669603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -854.669603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -856.109427 (E_RNA) where: Base-Base interactions energy: -582.911 where: short stacking energy: -221.113 Base-Backbone interact. energy: 0.508 local terms energy: -273.706422 where: bonds (distance) C4'-P energy: -42.613 bonds (distance) P-C4' energy: -68.424 flat angles C4'-P-C4' energy: -53.656 flat angles P-C4'-P energy: -52.007 tors. eta vs tors. theta energy: -57.007 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -816.548471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.548471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.179206 (E_RNA) where: Base-Base interactions energy: -555.924 where: short stacking energy: -229.765 Base-Backbone interact. energy: -0.909 local terms energy: -260.346156 where: bonds (distance) C4'-P energy: -46.545 bonds (distance) P-C4' energy: -57.943 flat angles C4'-P-C4' energy: -62.003 flat angles P-C4'-P energy: -40.690 tors. eta vs tors. theta energy: -53.166 Dist. restrs. and SS energy: 0.631 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -768.225852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.225852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.855885 (E_RNA) where: Base-Base interactions energy: -525.608 where: short stacking energy: -217.578 Base-Backbone interact. energy: -0.419 local terms energy: -242.828911 where: bonds (distance) C4'-P energy: -53.958 bonds (distance) P-C4' energy: -48.428 flat angles C4'-P-C4' energy: -54.619 flat angles P-C4'-P energy: -29.099 tors. eta vs tors. theta energy: -56.726 Dist. restrs. and SS energy: 0.630 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -733.660764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.660764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.777155 (E_RNA) where: Base-Base interactions energy: -490.255 where: short stacking energy: -193.098 Base-Backbone interact. energy: 0.142 local terms energy: -244.663543 where: bonds (distance) C4'-P energy: -40.836 bonds (distance) P-C4' energy: -53.891 flat angles C4'-P-C4' energy: -56.575 flat angles P-C4'-P energy: -31.196 tors. eta vs tors. theta energy: -62.166 Dist. restrs. and SS energy: 1.116 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -1126.827500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1126.827500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1127.220243 (E_RNA) where: Base-Base interactions energy: -771.894 where: short stacking energy: -325.626 Base-Backbone interact. energy: 0.208 local terms energy: -355.534232 where: bonds (distance) C4'-P energy: -66.203 bonds (distance) P-C4' energy: -61.975 flat angles C4'-P-C4' energy: -74.067 flat angles P-C4'-P energy: -49.011 tors. eta vs tors. theta energy: -104.278 Dist. restrs. and SS energy: 0.393 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -1080.684130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.684130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1082.436951 (E_RNA) where: Base-Base interactions energy: -746.882 where: short stacking energy: -308.829 Base-Backbone interact. energy: -3.111 local terms energy: -332.444331 where: bonds (distance) C4'-P energy: -58.583 bonds (distance) P-C4' energy: -63.343 flat angles C4'-P-C4' energy: -67.427 flat angles P-C4'-P energy: -47.298 tors. eta vs tors. theta energy: -95.794 Dist. restrs. and SS energy: 1.753 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -1041.252536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.252536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1043.927018 (E_RNA) where: Base-Base interactions energy: -694.856 where: short stacking energy: -295.628 Base-Backbone interact. energy: -0.651 local terms energy: -348.419941 where: bonds (distance) C4'-P energy: -62.844 bonds (distance) P-C4' energy: -57.242 flat angles C4'-P-C4' energy: -74.719 flat angles P-C4'-P energy: -53.488 tors. eta vs tors. theta energy: -100.127 Dist. restrs. and SS energy: 2.674 (S_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: -992.209773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.209773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.056005 (E_RNA) where: Base-Base interactions energy: -686.381 where: short stacking energy: -284.514 Base-Backbone interact. energy: 0.484 local terms energy: -307.159042 where: bonds (distance) C4'-P energy: -52.375 bonds (distance) P-C4' energy: -63.212 flat angles C4'-P-C4' energy: -68.342 flat angles P-C4'-P energy: -38.050 tors. eta vs tors. theta energy: -85.179 Dist. restrs. and SS energy: 0.846 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -1014.780579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.780579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.629512 (E_RNA) where: Base-Base interactions energy: -694.369 where: short stacking energy: -292.442 Base-Backbone interact. energy: -1.314 local terms energy: -319.946374 where: bonds (distance) C4'-P energy: -61.896 bonds (distance) P-C4' energy: -55.996 flat angles C4'-P-C4' energy: -64.848 flat angles P-C4'-P energy: -46.136 tors. eta vs tors. theta energy: -91.071 Dist. restrs. and SS energy: 0.849 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -845.036003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -845.036003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -846.102171 (E_RNA) where: Base-Base interactions energy: -556.775 where: short stacking energy: -242.777 Base-Backbone interact. energy: -0.640 local terms energy: -288.687036 where: bonds (distance) C4'-P energy: -57.103 bonds (distance) P-C4' energy: -63.635 flat angles C4'-P-C4' energy: -60.100 flat angles P-C4'-P energy: -44.418 tors. eta vs tors. theta energy: -63.430 Dist. restrs. and SS energy: 1.066 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -871.289711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -871.289711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.882411 (E_RNA) where: Base-Base interactions energy: -590.537 where: short stacking energy: -234.271 Base-Backbone interact. energy: -0.994 local terms energy: -280.351342 where: bonds (distance) C4'-P energy: -62.589 bonds (distance) P-C4' energy: -48.806 flat angles C4'-P-C4' energy: -69.292 flat angles P-C4'-P energy: -38.064 tors. eta vs tors. theta energy: -61.599 Dist. restrs. and SS energy: 0.593 (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: 471 Temperature: 1.250000 Total energy: -869.655710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.655710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.543659 (E_RNA) where: Base-Base interactions energy: -594.913 where: short stacking energy: -237.819 Base-Backbone interact. energy: -0.647 local terms energy: -274.983469 where: bonds (distance) C4'-P energy: -47.585 bonds (distance) P-C4' energy: -51.950 flat angles C4'-P-C4' energy: -61.778 flat angles P-C4'-P energy: -40.648 tors. eta vs tors. theta energy: -73.023 Dist. restrs. and SS energy: 0.888 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -820.572301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.572301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.073129 (E_RNA) where: Base-Base interactions energy: -558.973 where: short stacking energy: -245.238 Base-Backbone interact. energy: -1.074 local terms energy: -261.025952 where: bonds (distance) C4'-P energy: -51.760 bonds (distance) P-C4' energy: -51.651 flat angles C4'-P-C4' energy: -55.254 flat angles P-C4'-P energy: -35.152 tors. eta vs tors. theta energy: -67.209 Dist. restrs. and SS energy: 0.501 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -741.211461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.211461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.671483 (E_RNA) where: Base-Base interactions energy: -501.699 where: short stacking energy: -211.784 Base-Backbone interact. energy: -1.335 local terms energy: -240.637405 where: bonds (distance) C4'-P energy: -52.957 bonds (distance) P-C4' energy: -50.641 flat angles C4'-P-C4' energy: -50.956 flat angles P-C4'-P energy: -31.924 tors. eta vs tors. theta energy: -54.160 Dist. restrs. and SS energy: 2.460 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -1121.377052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.377052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1121.758423 (E_RNA) where: Base-Base interactions energy: -786.716 where: short stacking energy: -314.138 Base-Backbone interact. energy: -0.648 local terms energy: -334.394519 where: bonds (distance) C4'-P energy: -61.311 bonds (distance) P-C4' energy: -68.538 flat angles C4'-P-C4' energy: -66.005 flat angles P-C4'-P energy: -37.911 tors. eta vs tors. theta energy: -100.630 Dist. restrs. and SS energy: 0.381 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -1084.716449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1084.716449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1086.187644 (E_RNA) where: Base-Base interactions energy: -746.567 where: short stacking energy: -296.985 Base-Backbone interact. energy: -4.090 local terms energy: -335.530420 where: bonds (distance) C4'-P energy: -67.444 bonds (distance) P-C4' energy: -62.863 flat angles C4'-P-C4' energy: -61.982 flat angles P-C4'-P energy: -56.246 tors. eta vs tors. theta energy: -86.996 Dist. restrs. and SS energy: 1.471 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -1021.370256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1021.370256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1023.262189 (E_RNA) where: Base-Base interactions energy: -694.458 where: short stacking energy: -288.342 Base-Backbone interact. energy: 0.223 local terms energy: -329.026355 where: bonds (distance) C4'-P energy: -53.244 bonds (distance) P-C4' energy: -57.084 flat angles C4'-P-C4' energy: -72.565 flat angles P-C4'-P energy: -46.709 tors. eta vs tors. theta energy: -99.425 Dist. restrs. and SS energy: 1.892 (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: 6 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -980.426539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.426539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.283541 (E_RNA) where: Base-Base interactions energy: -646.123 where: short stacking energy: -280.353 Base-Backbone interact. energy: -1.293 local terms energy: -333.867572 where: bonds (distance) C4'-P energy: -55.741 bonds (distance) P-C4' energy: -54.153 flat angles C4'-P-C4' energy: -78.669 flat angles P-C4'-P energy: -50.831 tors. eta vs tors. theta energy: -94.474 Dist. restrs. and SS energy: 0.857 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -1005.567837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.567837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.856677 (E_RNA) where: Base-Base interactions energy: -688.079 where: short stacking energy: -296.739 Base-Backbone interact. energy: -0.037 local terms energy: -318.740051 where: bonds (distance) C4'-P energy: -44.425 bonds (distance) P-C4' energy: -63.017 flat angles C4'-P-C4' energy: -71.919 flat angles P-C4'-P energy: -45.086 tors. eta vs tors. theta energy: -94.293 Dist. restrs. and SS energy: 1.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -903.225298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -903.225298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -904.536767 (E_RNA) where: Base-Base interactions energy: -626.164 where: short stacking energy: -262.394 Base-Backbone interact. energy: -0.564 local terms energy: -277.808443 where: bonds (distance) C4'-P energy: -52.901 bonds (distance) P-C4' energy: -52.424 flat angles C4'-P-C4' energy: -67.873 flat angles P-C4'-P energy: -32.103 tors. eta vs tors. theta energy: -72.508 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -837.054193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.054193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.309658 (E_RNA) where: Base-Base interactions energy: -568.984 where: short stacking energy: -242.762 Base-Backbone interact. energy: -1.109 local terms energy: -268.216704 where: bonds (distance) C4'-P energy: -58.582 bonds (distance) P-C4' energy: -47.170 flat angles C4'-P-C4' energy: -56.138 flat angles P-C4'-P energy: -42.413 tors. eta vs tors. theta energy: -63.913 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -814.185739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.185739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.135164 (E_RNA) where: Base-Base interactions energy: -559.361 where: short stacking energy: -232.303 Base-Backbone interact. energy: -0.199 local terms energy: -255.574856 where: bonds (distance) C4'-P energy: -42.107 bonds (distance) P-C4' energy: -52.207 flat angles C4'-P-C4' energy: -58.384 flat angles P-C4'-P energy: -39.693 tors. eta vs tors. theta energy: -63.182 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -799.028754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.028754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.252609 (E_RNA) where: Base-Base interactions energy: -540.549 where: short stacking energy: -228.724 Base-Backbone interact. energy: -0.278 local terms energy: -259.425504 where: bonds (distance) C4'-P energy: -47.723 bonds (distance) P-C4' energy: -50.904 flat angles C4'-P-C4' energy: -53.700 flat angles P-C4'-P energy: -38.097 tors. eta vs tors. theta energy: -69.002 Dist. restrs. and SS energy: 1.224 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -778.119582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.119582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.688078 (E_RNA) where: Base-Base interactions energy: -520.097 where: short stacking energy: -207.414 Base-Backbone interact. energy: -0.637 local terms energy: -258.954542 where: bonds (distance) C4'-P energy: -47.098 bonds (distance) P-C4' energy: -56.933 flat angles C4'-P-C4' energy: -53.669 flat angles P-C4'-P energy: -38.715 tors. eta vs tors. theta energy: -62.540 Dist. restrs. and SS energy: 1.568 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -1125.366094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.366094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.253386 (E_RNA) where: Base-Base interactions energy: -783.125 where: short stacking energy: -319.135 Base-Backbone interact. energy: -1.389 local terms energy: -341.738842 where: bonds (distance) C4'-P energy: -61.973 bonds (distance) P-C4' energy: -57.718 flat angles C4'-P-C4' energy: -71.981 flat angles P-C4'-P energy: -47.118 tors. eta vs tors. theta energy: -102.949 Dist. restrs. and SS energy: 0.887 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -1086.775387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.775387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.572650 (E_RNA) where: Base-Base interactions energy: -756.861 where: short stacking energy: -317.690 Base-Backbone interact. energy: 0.735 local terms energy: -331.446651 where: bonds (distance) C4'-P energy: -46.987 bonds (distance) P-C4' energy: -62.150 flat angles C4'-P-C4' energy: -73.798 flat angles P-C4'-P energy: -46.974 tors. eta vs tors. theta energy: -101.538 Dist. restrs. and SS energy: 0.797 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 1 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -1004.882387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.882387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.400035 (E_RNA) where: Base-Base interactions energy: -698.256 where: short stacking energy: -313.344 Base-Backbone interact. energy: -1.698 local terms energy: -305.445855 where: bonds (distance) C4'-P energy: -54.815 bonds (distance) P-C4' energy: -56.423 flat angles C4'-P-C4' energy: -63.579 flat angles P-C4'-P energy: -38.836 tors. eta vs tors. theta energy: -91.793 Dist. restrs. and SS energy: 0.518 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 2 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -1025.549649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1025.549649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1026.199654 (E_RNA) where: Base-Base interactions energy: -720.985 where: short stacking energy: -305.817 Base-Backbone interact. energy: -0.839 local terms energy: -304.375179 where: bonds (distance) C4'-P energy: -49.559 bonds (distance) P-C4' energy: -57.582 flat angles C4'-P-C4' energy: -65.074 flat angles P-C4'-P energy: -36.316 tors. eta vs tors. theta energy: -95.843 Dist. restrs. and SS energy: 0.650 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -1002.245987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1002.245987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1003.349248 (E_RNA) where: Base-Base interactions energy: -690.392 where: short stacking energy: -291.340 Base-Backbone interact. energy: 0.891 local terms energy: -313.847843 where: bonds (distance) C4'-P energy: -48.739 bonds (distance) P-C4' energy: -63.456 flat angles C4'-P-C4' energy: -68.628 flat angles P-C4'-P energy: -37.926 tors. eta vs tors. theta energy: -95.098 Dist. restrs. and SS energy: 1.103 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -910.649935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -910.649935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -911.783681 (E_RNA) where: Base-Base interactions energy: -617.418 where: short stacking energy: -251.505 Base-Backbone interact. energy: -0.362 local terms energy: -294.002981 where: bonds (distance) C4'-P energy: -55.242 bonds (distance) P-C4' energy: -61.132 flat angles C4'-P-C4' energy: -66.203 flat angles P-C4'-P energy: -41.876 tors. eta vs tors. theta energy: -69.550 Dist. restrs. and SS energy: 1.134 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -876.493199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.493199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.396582 (E_RNA) where: Base-Base interactions energy: -590.824 where: short stacking energy: -240.374 Base-Backbone interact. energy: 0.096 local terms energy: -286.667916 where: bonds (distance) C4'-P energy: -54.236 bonds (distance) P-C4' energy: -56.539 flat angles C4'-P-C4' energy: -58.435 flat angles P-C4'-P energy: -43.037 tors. eta vs tors. theta energy: -74.421 Dist. restrs. and SS energy: 0.903 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -858.408978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.408978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.525537 (E_RNA) where: Base-Base interactions energy: -580.887 where: short stacking energy: -246.535 Base-Backbone interact. energy: 4.466 local terms energy: -283.104476 where: bonds (distance) C4'-P energy: -45.966 bonds (distance) P-C4' energy: -57.514 flat angles C4'-P-C4' energy: -67.388 flat angles P-C4'-P energy: -39.993 tors. eta vs tors. theta energy: -72.244 Dist. restrs. and SS energy: 1.117 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -803.665328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.665328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.689988 (E_RNA) where: Base-Base interactions energy: -546.714 where: short stacking energy: -231.132 Base-Backbone interact. energy: -1.121 local terms energy: -256.855261 where: bonds (distance) C4'-P energy: -50.929 bonds (distance) P-C4' energy: -46.359 flat angles C4'-P-C4' energy: -63.852 flat angles P-C4'-P energy: -30.781 tors. eta vs tors. theta energy: -64.934 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -769.502766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.502766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.081203 (E_RNA) where: Base-Base interactions energy: -506.781 where: short stacking energy: -203.630 Base-Backbone interact. energy: -0.385 local terms energy: -264.914730 where: bonds (distance) C4'-P energy: -43.029 bonds (distance) P-C4' energy: -60.370 flat angles C4'-P-C4' energy: -69.181 flat angles P-C4'-P energy: -28.432 tors. eta vs tors. theta energy: -63.902 Dist. restrs. and SS energy: 2.578 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -1136.000886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.000886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1137.029840 (E_RNA) where: Base-Base interactions energy: -782.918 where: short stacking energy: -320.194 Base-Backbone interact. energy: -1.770 local terms energy: -352.341958 where: bonds (distance) C4'-P energy: -63.750 bonds (distance) P-C4' energy: -65.564 flat angles C4'-P-C4' energy: -80.146 flat angles P-C4'-P energy: -43.489 tors. eta vs tors. theta energy: -99.393 Dist. restrs. and SS energy: 1.029 (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: 9 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -1094.746033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.746033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1096.381626 (E_RNA) where: Base-Base interactions energy: -748.227 where: short stacking energy: -315.999 Base-Backbone interact. energy: 1.571 local terms energy: -349.726331 where: bonds (distance) C4'-P energy: -62.537 bonds (distance) P-C4' energy: -65.895 flat angles C4'-P-C4' energy: -72.421 flat angles P-C4'-P energy: -55.270 tors. eta vs tors. theta energy: -93.604 Dist. restrs. and SS energy: 1.636 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -1055.290192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1055.290192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1057.368763 (E_RNA) where: Base-Base interactions energy: -699.639 where: short stacking energy: -313.108 Base-Backbone interact. energy: -0.798 local terms energy: -356.931846 where: bonds (distance) C4'-P energy: -60.828 bonds (distance) P-C4' energy: -73.228 flat angles C4'-P-C4' energy: -75.001 flat angles P-C4'-P energy: -53.383 tors. eta vs tors. theta energy: -94.492 Dist. restrs. and SS energy: 2.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -1004.025150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.025150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1005.702146 (E_RNA) where: Base-Base interactions energy: -700.702 where: short stacking energy: -290.698 Base-Backbone interact. energy: -0.640 local terms energy: -304.360081 where: bonds (distance) C4'-P energy: -54.645 bonds (distance) P-C4' energy: -50.615 flat angles C4'-P-C4' energy: -66.044 flat angles P-C4'-P energy: -45.536 tors. eta vs tors. theta energy: -87.521 Dist. restrs. and SS energy: 1.677 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -966.786692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.786692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.603809 (E_RNA) where: Base-Base interactions energy: -653.832 where: short stacking energy: -287.638 Base-Backbone interact. energy: -0.614 local terms energy: -313.157729 where: bonds (distance) C4'-P energy: -58.957 bonds (distance) P-C4' energy: -57.130 flat angles C4'-P-C4' energy: -58.301 flat angles P-C4'-P energy: -47.561 tors. eta vs tors. theta energy: -91.208 Dist. restrs. and SS energy: 0.817 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -927.838031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.838031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.406744 (E_RNA) where: Base-Base interactions energy: -628.041 where: short stacking energy: -273.867 Base-Backbone interact. energy: -0.566 local terms energy: -300.799691 where: bonds (distance) C4'-P energy: -42.573 bonds (distance) P-C4' energy: -62.945 flat angles C4'-P-C4' energy: -67.060 flat angles P-C4'-P energy: -48.967 tors. eta vs tors. theta energy: -79.254 Dist. restrs. and SS energy: 1.569 (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: 8 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -921.000838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.000838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -921.911464 (E_RNA) where: Base-Base interactions energy: -643.584 where: short stacking energy: -259.271 Base-Backbone interact. energy: -2.392 local terms energy: -275.936157 where: bonds (distance) C4'-P energy: -51.443 bonds (distance) P-C4' energy: -39.537 flat angles C4'-P-C4' energy: -64.381 flat angles P-C4'-P energy: -41.313 tors. eta vs tors. theta energy: -79.262 Dist. restrs. and SS energy: 0.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -836.446285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.446285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.361300 (E_RNA) where: Base-Base interactions energy: -571.463 where: short stacking energy: -231.604 Base-Backbone interact. energy: -2.068 local terms energy: -264.830786 where: bonds (distance) C4'-P energy: -40.774 bonds (distance) P-C4' energy: -58.420 flat angles C4'-P-C4' energy: -65.036 flat angles P-C4'-P energy: -37.020 tors. eta vs tors. theta energy: -63.581 Dist. restrs. and SS energy: 1.915 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -809.658974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.658974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.241712 (E_RNA) where: Base-Base interactions energy: -547.590 where: short stacking energy: -233.050 Base-Backbone interact. energy: 0.892 local terms energy: -264.544154 where: bonds (distance) C4'-P energy: -56.893 bonds (distance) P-C4' energy: -49.749 flat angles C4'-P-C4' energy: -54.989 flat angles P-C4'-P energy: -43.214 tors. eta vs tors. theta energy: -59.699 Dist. restrs. and SS energy: 1.583 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -699.659191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.659191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.700055 (E_RNA) where: Base-Base interactions energy: -484.935 where: short stacking energy: -204.036 Base-Backbone interact. energy: -1.708 local terms energy: -215.057971 where: bonds (distance) C4'-P energy: -34.459 bonds (distance) P-C4' energy: -50.370 flat angles C4'-P-C4' energy: -52.252 flat angles P-C4'-P energy: -33.633 tors. eta vs tors. theta energy: -44.343 Dist. restrs. and SS energy: 2.041 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -1130.208606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1130.208606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.477888 (E_RNA) where: Base-Base interactions energy: -792.225 where: short stacking energy: -318.306 Base-Backbone interact. energy: -0.617 local terms energy: -337.636455 where: bonds (distance) C4'-P energy: -68.037 bonds (distance) P-C4' energy: -62.446 flat angles C4'-P-C4' energy: -68.725 flat angles P-C4'-P energy: -46.124 tors. eta vs tors. theta energy: -92.304 Dist. restrs. and SS energy: 0.269 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -1070.118404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.118404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1072.128875 (E_RNA) where: Base-Base interactions energy: -747.792 where: short stacking energy: -324.648 Base-Backbone interact. energy: 0.343 local terms energy: -324.679856 where: bonds (distance) C4'-P energy: -51.475 bonds (distance) P-C4' energy: -57.665 flat angles C4'-P-C4' energy: -66.362 flat angles P-C4'-P energy: -54.581 tors. eta vs tors. theta energy: -94.597 Dist. restrs. and SS energy: 2.010 (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: 475 Temperature: 1.000000 Total energy: -1063.004951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1063.004951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.585823 (E_RNA) where: Base-Base interactions energy: -716.516 where: short stacking energy: -299.332 Base-Backbone interact. energy: -2.033 local terms energy: -345.036381 where: bonds (distance) C4'-P energy: -58.943 bonds (distance) P-C4' energy: -66.381 flat angles C4'-P-C4' energy: -73.552 flat angles P-C4'-P energy: -46.211 tors. eta vs tors. theta energy: -99.949 Dist. restrs. and SS energy: 0.581 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -1017.336808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.336808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.938372 (E_RNA) where: Base-Base interactions energy: -697.258 where: short stacking energy: -298.194 Base-Backbone interact. energy: -1.498 local terms energy: -320.182609 where: bonds (distance) C4'-P energy: -54.448 bonds (distance) P-C4' energy: -55.838 flat angles C4'-P-C4' energy: -68.071 flat angles P-C4'-P energy: -49.297 tors. eta vs tors. theta energy: -92.528 Dist. restrs. and SS energy: 1.602 (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: 6 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -941.074581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.074581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.301129 (E_RNA) where: Base-Base interactions energy: -636.463 where: short stacking energy: -276.342 Base-Backbone interact. energy: -0.646 local terms energy: -307.192396 where: bonds (distance) C4'-P energy: -64.927 bonds (distance) P-C4' energy: -61.718 flat angles C4'-P-C4' energy: -66.594 flat angles P-C4'-P energy: -37.216 tors. eta vs tors. theta energy: -76.738 Dist. restrs. and SS energy: 3.227 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -921.731130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -921.731130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.882159 (E_RNA) where: Base-Base interactions energy: -617.856 where: short stacking energy: -267.145 Base-Backbone interact. energy: 1.714 local terms energy: -306.739841 where: bonds (distance) C4'-P energy: -62.137 bonds (distance) P-C4' energy: -54.312 flat angles C4'-P-C4' energy: -56.997 flat angles P-C4'-P energy: -49.239 tors. eta vs tors. theta energy: -84.055 Dist. restrs. and SS energy: 1.151 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -887.199987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -887.199987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.998245 (E_RNA) where: Base-Base interactions energy: -619.099 where: short stacking energy: -250.169 Base-Backbone interact. energy: -1.031 local terms energy: -267.867743 where: bonds (distance) C4'-P energy: -48.900 bonds (distance) P-C4' energy: -52.189 flat angles C4'-P-C4' energy: -57.896 flat angles P-C4'-P energy: -34.266 tors. eta vs tors. theta energy: -74.616 Dist. restrs. and SS energy: 0.798 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -848.352588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.352588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -850.630042 (E_RNA) where: Base-Base interactions energy: -587.399 where: short stacking energy: -248.819 Base-Backbone interact. energy: 1.860 local terms energy: -265.091572 where: bonds (distance) C4'-P energy: -50.980 bonds (distance) P-C4' energy: -59.381 flat angles C4'-P-C4' energy: -53.650 flat angles P-C4'-P energy: -31.499 tors. eta vs tors. theta energy: -69.582 Dist. restrs. and SS energy: 2.277 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -792.035627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.035627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.419821 (E_RNA) where: Base-Base interactions energy: -547.460 where: short stacking energy: -215.140 Base-Backbone interact. energy: -1.537 local terms energy: -243.422871 where: bonds (distance) C4'-P energy: -46.568 bonds (distance) P-C4' energy: -45.929 flat angles C4'-P-C4' energy: -52.427 flat angles P-C4'-P energy: -38.049 tors. eta vs tors. theta energy: -60.450 Dist. restrs. and SS energy: 0.384 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -752.142803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.142803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.336214 (E_RNA) where: Base-Base interactions energy: -508.949 where: short stacking energy: -201.964 Base-Backbone interact. energy: -0.326 local terms energy: -244.061562 where: bonds (distance) C4'-P energy: -51.780 bonds (distance) P-C4' energy: -55.424 flat angles C4'-P-C4' energy: -56.943 flat angles P-C4'-P energy: -30.840 tors. eta vs tors. theta energy: -49.076 Dist. restrs. and SS energy: 1.193 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -1135.395595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1135.395595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.219029 (E_RNA) where: Base-Base interactions energy: -781.633 where: short stacking energy: -308.451 Base-Backbone interact. energy: -1.329 local terms energy: -353.257095 where: bonds (distance) C4'-P energy: -66.903 bonds (distance) P-C4' energy: -59.419 flat angles C4'-P-C4' energy: -72.410 flat angles P-C4'-P energy: -53.891 tors. eta vs tors. theta energy: -100.634 Dist. restrs. and SS energy: 0.823 (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: 476 Temperature: 0.950000 Total energy: -1100.892305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.892305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.199438 (E_RNA) where: Base-Base interactions energy: -745.633 where: short stacking energy: -326.010 Base-Backbone interact. energy: -0.894 local terms energy: -355.672542 where: bonds (distance) C4'-P energy: -65.441 bonds (distance) P-C4' energy: -59.580 flat angles C4'-P-C4' energy: -72.541 flat angles P-C4'-P energy: -58.402 tors. eta vs tors. theta energy: -99.709 Dist. restrs. and SS energy: 1.307 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -1064.442737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.442737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.154161 (E_RNA) where: Base-Base interactions energy: -721.290 where: short stacking energy: -302.481 Base-Backbone interact. energy: -1.222 local terms energy: -342.641559 where: bonds (distance) C4'-P energy: -59.509 bonds (distance) P-C4' energy: -70.474 flat angles C4'-P-C4' energy: -76.604 flat angles P-C4'-P energy: -45.611 tors. eta vs tors. theta energy: -90.444 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -1003.900903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.900903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.887260 (E_RNA) where: Base-Base interactions energy: -696.817 where: short stacking energy: -286.011 Base-Backbone interact. energy: -0.705 local terms energy: -307.365750 where: bonds (distance) C4'-P energy: -56.655 bonds (distance) P-C4' energy: -54.797 flat angles C4'-P-C4' energy: -66.455 flat angles P-C4'-P energy: -46.246 tors. eta vs tors. theta energy: -83.213 Dist. restrs. and SS energy: 0.986 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -975.343911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -975.343911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -976.753532 (E_RNA) where: Base-Base interactions energy: -678.910 where: short stacking energy: -265.869 Base-Backbone interact. energy: -0.822 local terms energy: -297.021816 where: bonds (distance) C4'-P energy: -62.588 bonds (distance) P-C4' energy: -56.923 flat angles C4'-P-C4' energy: -59.957 flat angles P-C4'-P energy: -32.013 tors. eta vs tors. theta energy: -85.540 Dist. restrs. and SS energy: 1.410 (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: 10 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -876.412358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -876.412358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -877.659779 (E_RNA) where: Base-Base interactions energy: -585.598 where: short stacking energy: -246.039 Base-Backbone interact. energy: 1.836 local terms energy: -293.897411 where: bonds (distance) C4'-P energy: -56.465 bonds (distance) P-C4' energy: -55.797 flat angles C4'-P-C4' energy: -61.457 flat angles P-C4'-P energy: -47.972 tors. eta vs tors. theta energy: -72.208 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -870.037853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -870.037853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -871.287701 (E_RNA) where: Base-Base interactions energy: -581.416 where: short stacking energy: -232.507 Base-Backbone interact. energy: -3.083 local terms energy: -286.788953 where: bonds (distance) C4'-P energy: -54.617 bonds (distance) P-C4' energy: -59.789 flat angles C4'-P-C4' energy: -64.169 flat angles P-C4'-P energy: -40.709 tors. eta vs tors. theta energy: -67.506 Dist. restrs. and SS energy: 1.250 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -788.070471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.070471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.338592 (E_RNA) where: Base-Base interactions energy: -530.953 where: short stacking energy: -220.988 Base-Backbone interact. energy: -0.519 local terms energy: -257.866500 where: bonds (distance) C4'-P energy: -51.364 bonds (distance) P-C4' energy: -45.442 flat angles C4'-P-C4' energy: -54.971 flat angles P-C4'-P energy: -43.316 tors. eta vs tors. theta energy: -62.774 Dist. restrs. and SS energy: 1.268 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 476 Temperature: 1.300000 Total energy: -792.815680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.815680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.097346 (E_RNA) where: Base-Base interactions energy: -525.679 where: short stacking energy: -211.933 Base-Backbone interact. energy: -0.866 local terms energy: -267.551917 where: bonds (distance) C4'-P energy: -50.758 bonds (distance) P-C4' energy: -51.592 flat angles C4'-P-C4' energy: -64.397 flat angles P-C4'-P energy: -37.933 tors. eta vs tors. theta energy: -62.873 Dist. restrs. and SS energy: 1.282 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -744.357089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.357089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.767539 (E_RNA) where: Base-Base interactions energy: -499.636 where: short stacking energy: -189.234 Base-Backbone interact. energy: -0.912 local terms energy: -245.220302 where: bonds (distance) C4'-P energy: -54.272 bonds (distance) P-C4' energy: -50.670 flat angles C4'-P-C4' energy: -61.463 flat angles P-C4'-P energy: -35.830 tors. eta vs tors. theta energy: -42.985 Dist. restrs. and SS energy: 1.410 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -1139.366651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1139.366651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1139.882467 (E_RNA) where: Base-Base interactions energy: -783.475 where: short stacking energy: -326.628 Base-Backbone interact. energy: -1.196 local terms energy: -355.211770 where: bonds (distance) C4'-P energy: -50.990 bonds (distance) P-C4' energy: -64.682 flat angles C4'-P-C4' energy: -76.595 flat angles P-C4'-P energy: -58.792 tors. eta vs tors. theta energy: -104.153 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -1089.503313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1089.503313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.731002 (E_RNA) where: Base-Base interactions energy: -736.264 where: short stacking energy: -311.684 Base-Backbone interact. energy: 0.165 local terms energy: -353.631739 where: bonds (distance) C4'-P energy: -59.463 bonds (distance) P-C4' energy: -63.103 flat angles C4'-P-C4' energy: -78.545 flat angles P-C4'-P energy: -52.735 tors. eta vs tors. theta energy: -99.785 Dist. restrs. and SS energy: 0.228 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -1042.888395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1042.888395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.502599 (E_RNA) where: Base-Base interactions energy: -704.477 where: short stacking energy: -306.465 Base-Backbone interact. energy: -0.320 local terms energy: -339.705134 where: bonds (distance) C4'-P energy: -63.571 bonds (distance) P-C4' energy: -68.549 flat angles C4'-P-C4' energy: -71.162 flat angles P-C4'-P energy: -41.196 tors. eta vs tors. theta energy: -95.228 Dist. restrs. and SS energy: 1.614 (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: 1 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -1005.850134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.850134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.777775 (E_RNA) where: Base-Base interactions energy: -674.580 where: short stacking energy: -280.498 Base-Backbone interact. energy: 0.427 local terms energy: -332.625157 where: bonds (distance) C4'-P energy: -59.882 bonds (distance) P-C4' energy: -61.796 flat angles C4'-P-C4' energy: -69.346 flat angles P-C4'-P energy: -46.118 tors. eta vs tors. theta energy: -95.484 Dist. restrs. and SS energy: 0.928 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -967.473631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -967.473631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.710788 (E_RNA) where: Base-Base interactions energy: -664.234 where: short stacking energy: -277.478 Base-Backbone interact. energy: -0.312 local terms energy: -304.164862 where: bonds (distance) C4'-P energy: -58.529 bonds (distance) P-C4' energy: -51.642 flat angles C4'-P-C4' energy: -69.642 flat angles P-C4'-P energy: -41.367 tors. eta vs tors. theta energy: -82.985 Dist. restrs. and SS energy: 1.237 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -915.578754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -915.578754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -916.289422 (E_RNA) where: Base-Base interactions energy: -625.916 where: short stacking energy: -244.917 Base-Backbone interact. energy: -1.022 local terms energy: -289.352310 where: bonds (distance) C4'-P energy: -60.491 bonds (distance) P-C4' energy: -55.591 flat angles C4'-P-C4' energy: -54.881 flat angles P-C4'-P energy: -42.584 tors. eta vs tors. theta energy: -75.804 Dist. restrs. and SS energy: 0.711 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -825.555222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.555222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.525278 (E_RNA) where: Base-Base interactions energy: -536.352 where: short stacking energy: -212.031 Base-Backbone interact. energy: -0.835 local terms energy: -289.338396 where: bonds (distance) C4'-P energy: -56.352 bonds (distance) P-C4' energy: -69.205 flat angles C4'-P-C4' energy: -57.943 flat angles P-C4'-P energy: -44.207 tors. eta vs tors. theta energy: -61.631 Dist. restrs. and SS energy: 0.970 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -794.185190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.185190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.266560 (E_RNA) where: Base-Base interactions energy: -530.739 where: short stacking energy: -232.960 Base-Backbone interact. energy: -0.371 local terms energy: -264.156233 where: bonds (distance) C4'-P energy: -52.521 bonds (distance) P-C4' energy: -54.419 flat angles C4'-P-C4' energy: -55.951 flat angles P-C4'-P energy: -35.984 tors. eta vs tors. theta energy: -65.282 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -747.224533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.224533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.203270 (E_RNA) where: Base-Base interactions energy: -531.813 where: short stacking energy: -208.809 Base-Backbone interact. energy: 1.311 local terms energy: -217.701267 where: bonds (distance) C4'-P energy: -53.637 bonds (distance) P-C4' energy: -32.266 flat angles C4'-P-C4' energy: -39.932 flat angles P-C4'-P energy: -38.945 tors. eta vs tors. theta energy: -52.921 Dist. restrs. and SS energy: 0.979 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -746.393555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.393555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.510227 (E_RNA) where: Base-Base interactions energy: -491.653 where: short stacking energy: -193.284 Base-Backbone interact. energy: 1.245 local terms energy: -257.101546 where: bonds (distance) C4'-P energy: -60.458 bonds (distance) P-C4' energy: -54.275 flat angles C4'-P-C4' energy: -59.740 flat angles P-C4'-P energy: -32.941 tors. eta vs tors. theta energy: -49.687 Dist. restrs. and SS energy: 1.117 (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: 3 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -1137.945601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.945601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.819417 (E_RNA) where: Base-Base interactions energy: -790.550 where: short stacking energy: -331.083 Base-Backbone interact. energy: -2.243 local terms energy: -346.025765 where: bonds (distance) C4'-P energy: -59.703 bonds (distance) P-C4' energy: -65.787 flat angles C4'-P-C4' energy: -69.592 flat angles P-C4'-P energy: -45.936 tors. eta vs tors. theta energy: -105.008 Dist. restrs. and SS energy: 0.874 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -1087.919091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1087.919091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1088.784425 (E_RNA) where: Base-Base interactions energy: -739.921 where: short stacking energy: -316.939 Base-Backbone interact. energy: -2.385 local terms energy: -346.478859 where: bonds (distance) C4'-P energy: -59.433 bonds (distance) P-C4' energy: -64.150 flat angles C4'-P-C4' energy: -71.108 flat angles P-C4'-P energy: -50.873 tors. eta vs tors. theta energy: -100.915 Dist. restrs. and SS energy: 0.865 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -1020.832505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.832505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.893157 (E_RNA) where: Base-Base interactions energy: -705.371 where: short stacking energy: -306.420 Base-Backbone interact. energy: -1.463 local terms energy: -315.058411 where: bonds (distance) C4'-P energy: -57.669 bonds (distance) P-C4' energy: -54.399 flat angles C4'-P-C4' energy: -63.259 flat angles P-C4'-P energy: -45.625 tors. eta vs tors. theta energy: -94.105 Dist. restrs. and SS energy: 1.061 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -1011.986818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1011.986818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1013.004404 (E_RNA) where: Base-Base interactions energy: -686.908 where: short stacking energy: -276.655 Base-Backbone interact. energy: -0.625 local terms energy: -325.472068 where: bonds (distance) C4'-P energy: -56.986 bonds (distance) P-C4' energy: -62.935 flat angles C4'-P-C4' energy: -72.690 flat angles P-C4'-P energy: -47.190 tors. eta vs tors. theta energy: -85.670 Dist. restrs. and SS energy: 1.018 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -984.683093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.683093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.736929 (E_RNA) where: Base-Base interactions energy: -660.505 where: short stacking energy: -276.172 Base-Backbone interact. energy: -0.380 local terms energy: -324.851989 where: bonds (distance) C4'-P energy: -69.740 bonds (distance) P-C4' energy: -53.857 flat angles C4'-P-C4' energy: -60.576 flat angles P-C4'-P energy: -55.187 tors. eta vs tors. theta energy: -85.492 Dist. restrs. and SS energy: 1.054 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -874.498272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -874.498272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.894472 (E_RNA) where: Base-Base interactions energy: -601.221 where: short stacking energy: -240.847 Base-Backbone interact. energy: -1.508 local terms energy: -273.165798 where: bonds (distance) C4'-P energy: -52.478 bonds (distance) P-C4' energy: -56.765 flat angles C4'-P-C4' energy: -55.766 flat angles P-C4'-P energy: -37.348 tors. eta vs tors. theta energy: -70.808 Dist. restrs. and SS energy: 1.396 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -842.998916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.998916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -844.080238 (E_RNA) where: Base-Base interactions energy: -559.276 where: short stacking energy: -222.096 Base-Backbone interact. energy: -2.421 local terms energy: -282.383139 where: bonds (distance) C4'-P energy: -46.789 bonds (distance) P-C4' energy: -63.902 flat angles C4'-P-C4' energy: -69.847 flat angles P-C4'-P energy: -42.008 tors. eta vs tors. theta energy: -59.838 Dist. restrs. and SS energy: 1.081 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -858.423892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.423892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -859.438151 (E_RNA) where: Base-Base interactions energy: -573.770 where: short stacking energy: -241.956 Base-Backbone interact. energy: -1.116 local terms energy: -284.552635 where: bonds (distance) C4'-P energy: -56.845 bonds (distance) P-C4' energy: -58.711 flat angles C4'-P-C4' energy: -59.634 flat angles P-C4'-P energy: -36.855 tors. eta vs tors. theta energy: -72.507 Dist. restrs. and SS energy: 1.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -799.020810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.020810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.336262 (E_RNA) where: Base-Base interactions energy: -535.249 where: short stacking energy: -213.395 Base-Backbone interact. energy: -0.676 local terms energy: -264.410835 where: bonds (distance) C4'-P energy: -45.990 bonds (distance) P-C4' energy: -55.945 flat angles C4'-P-C4' energy: -65.175 flat angles P-C4'-P energy: -42.557 tors. eta vs tors. theta energy: -54.744 Dist. restrs. and SS energy: 1.315 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -710.121602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.121602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.989534 (E_RNA) where: Base-Base interactions energy: -477.533 where: short stacking energy: -192.022 Base-Backbone interact. energy: 3.217 local terms energy: -242.673162 where: bonds (distance) C4'-P energy: -59.230 bonds (distance) P-C4' energy: -46.710 flat angles C4'-P-C4' energy: -57.995 flat angles P-C4'-P energy: -25.387 tors. eta vs tors. theta energy: -53.352 Dist. restrs. and SS energy: 6.868 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -1137.585622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1137.585622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.891279 (E_RNA) where: Base-Base interactions energy: -789.897 where: short stacking energy: -319.621 Base-Backbone interact. energy: -1.071 local terms energy: -347.923151 where: bonds (distance) C4'-P energy: -58.724 bonds (distance) P-C4' energy: -66.233 flat angles C4'-P-C4' energy: -78.055 flat angles P-C4'-P energy: -44.843 tors. eta vs tors. theta energy: -100.068 Dist. restrs. and SS energy: 1.306 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -1068.480294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1068.480294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.118992 (E_RNA) where: Base-Base interactions energy: -733.750 where: short stacking energy: -313.437 Base-Backbone interact. energy: -1.495 local terms energy: -334.873252 where: bonds (distance) C4'-P energy: -64.230 bonds (distance) P-C4' energy: -62.542 flat angles C4'-P-C4' energy: -70.841 flat angles P-C4'-P energy: -48.801 tors. eta vs tors. theta energy: -88.460 Dist. restrs. and SS energy: 1.639 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -1006.872819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1006.872819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.546500 (E_RNA) where: Base-Base interactions energy: -667.466 where: short stacking energy: -289.402 Base-Backbone interact. energy: -1.640 local terms energy: -338.440846 where: bonds (distance) C4'-P energy: -63.208 bonds (distance) P-C4' energy: -67.432 flat angles C4'-P-C4' energy: -69.465 flat angles P-C4'-P energy: -55.448 tors. eta vs tors. theta energy: -82.888 Dist. restrs. and SS energy: 0.674 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -984.823556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.823556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -986.072213 (E_RNA) where: Base-Base interactions energy: -669.230 where: short stacking energy: -296.843 Base-Backbone interact. energy: 0.824 local terms energy: -317.665819 where: bonds (distance) C4'-P energy: -59.759 bonds (distance) P-C4' energy: -48.175 flat angles C4'-P-C4' energy: -69.664 flat angles P-C4'-P energy: -48.031 tors. eta vs tors. theta energy: -92.035 Dist. restrs. and SS energy: 1.249 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -985.526740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -985.526740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -987.463786 (E_RNA) where: Base-Base interactions energy: -665.795 where: short stacking energy: -264.037 Base-Backbone interact. energy: -0.145 local terms energy: -321.523773 where: bonds (distance) C4'-P energy: -68.643 bonds (distance) P-C4' energy: -59.503 flat angles C4'-P-C4' energy: -64.440 flat angles P-C4'-P energy: -43.344 tors. eta vs tors. theta energy: -85.594 Dist. restrs. and SS energy: 1.937 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -873.480685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.480685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.291740 (E_RNA) where: Base-Base interactions energy: -593.516 where: short stacking energy: -238.167 Base-Backbone interact. energy: -0.956 local terms energy: -280.819776 where: bonds (distance) C4'-P energy: -60.802 bonds (distance) P-C4' energy: -48.738 flat angles C4'-P-C4' energy: -68.915 flat angles P-C4'-P energy: -30.693 tors. eta vs tors. theta energy: -71.671 Dist. restrs. and SS energy: 1.811 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -869.113119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.113119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.842809 (E_RNA) where: Base-Base interactions energy: -598.582 where: short stacking energy: -250.940 Base-Backbone interact. energy: 7.938 local terms energy: -279.199610 where: bonds (distance) C4'-P energy: -51.846 bonds (distance) P-C4' energy: -45.880 flat angles C4'-P-C4' energy: -68.447 flat angles P-C4'-P energy: -52.087 tors. eta vs tors. theta energy: -60.940 Dist. restrs. and SS energy: 0.730 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -811.668111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.668111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.465992 (E_RNA) where: Base-Base interactions energy: -546.683 where: short stacking energy: -229.263 Base-Backbone interact. energy: -1.627 local terms energy: -267.155809 where: bonds (distance) C4'-P energy: -39.640 bonds (distance) P-C4' energy: -59.118 flat angles C4'-P-C4' energy: -56.429 flat angles P-C4'-P energy: -46.787 tors. eta vs tors. theta energy: -65.182 Dist. restrs. and SS energy: 3.798 (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: 7 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -827.935402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.935402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.193977 (E_RNA) where: Base-Base interactions energy: -563.287 where: short stacking energy: -233.067 Base-Backbone interact. energy: -0.513 local terms energy: -265.393347 where: bonds (distance) C4'-P energy: -45.757 bonds (distance) P-C4' energy: -41.079 flat angles C4'-P-C4' energy: -58.024 flat angles P-C4'-P energy: -45.054 tors. eta vs tors. theta energy: -75.478 Dist. restrs. and SS energy: 1.259 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -720.404435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.404435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.773293 (E_RNA) where: Base-Base interactions energy: -487.229 where: short stacking energy: -189.772 Base-Backbone interact. energy: -2.102 local terms energy: -234.442030 where: bonds (distance) C4'-P energy: -51.321 bonds (distance) P-C4' energy: -43.476 flat angles C4'-P-C4' energy: -59.236 flat angles P-C4'-P energy: -28.549 tors. eta vs tors. theta energy: -51.860 Dist. restrs. and SS energy: 3.369 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -1152.600543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1152.600543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1152.932842 (E_RNA) where: Base-Base interactions energy: -797.844 where: short stacking energy: -330.279 Base-Backbone interact. energy: 0.707 local terms energy: -355.795777 where: bonds (distance) C4'-P energy: -60.670 bonds (distance) P-C4' energy: -64.643 flat angles C4'-P-C4' energy: -75.912 flat angles P-C4'-P energy: -50.231 tors. eta vs tors. theta energy: -104.340 Dist. restrs. and SS energy: 0.332 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -1064.675943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.675943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.250686 (E_RNA) where: Base-Base interactions energy: -730.353 where: short stacking energy: -311.905 Base-Backbone interact. energy: -0.767 local terms energy: -334.131307 where: bonds (distance) C4'-P energy: -65.521 bonds (distance) P-C4' energy: -51.048 flat angles C4'-P-C4' energy: -74.143 flat angles P-C4'-P energy: -49.018 tors. eta vs tors. theta energy: -94.401 Dist. restrs. and SS energy: 0.575 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -1027.688036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1027.688036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1029.528545 (E_RNA) where: Base-Base interactions energy: -720.502 where: short stacking energy: -295.910 Base-Backbone interact. energy: -0.522 local terms energy: -308.505233 where: bonds (distance) C4'-P energy: -64.486 bonds (distance) P-C4' energy: -59.809 flat angles C4'-P-C4' energy: -55.719 flat angles P-C4'-P energy: -37.809 tors. eta vs tors. theta energy: -90.682 Dist. restrs. and SS energy: 1.841 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -983.768993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -983.768993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -984.119410 (E_RNA) where: Base-Base interactions energy: -666.662 where: short stacking energy: -273.680 Base-Backbone interact. energy: -0.439 local terms energy: -317.019124 where: bonds (distance) C4'-P energy: -61.280 bonds (distance) P-C4' energy: -61.545 flat angles C4'-P-C4' energy: -67.192 flat angles P-C4'-P energy: -44.651 tors. eta vs tors. theta energy: -82.351 Dist. restrs. and SS energy: 0.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -977.196388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -977.196388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -978.616798 (E_RNA) where: Base-Base interactions energy: -681.383 where: short stacking energy: -286.966 Base-Backbone interact. energy: 0.651 local terms energy: -297.884514 where: bonds (distance) C4'-P energy: -52.899 bonds (distance) P-C4' energy: -48.155 flat angles C4'-P-C4' energy: -64.662 flat angles P-C4'-P energy: -44.570 tors. eta vs tors. theta energy: -87.599 Dist. restrs. and SS energy: 1.420 (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: 10 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -896.468793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -896.468793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.219110 (E_RNA) where: Base-Base interactions energy: -601.310 where: short stacking energy: -252.479 Base-Backbone interact. energy: 1.161 local terms energy: -297.070434 where: bonds (distance) C4'-P energy: -60.962 bonds (distance) P-C4' energy: -64.125 flat angles C4'-P-C4' energy: -69.555 flat angles P-C4'-P energy: -39.738 tors. eta vs tors. theta energy: -62.692 Dist. restrs. and SS energy: 0.750 (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: 8 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -840.230107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -840.230107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.728079 (E_RNA) where: Base-Base interactions energy: -571.568 where: short stacking energy: -216.878 Base-Backbone interact. energy: -1.270 local terms energy: -267.890167 where: bonds (distance) C4'-P energy: -51.128 bonds (distance) P-C4' energy: -54.531 flat angles C4'-P-C4' energy: -65.806 flat angles P-C4'-P energy: -34.872 tors. eta vs tors. theta energy: -61.553 Dist. restrs. and SS energy: 0.498 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 4 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -790.060034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.060034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.149814 (E_RNA) where: Base-Base interactions energy: -539.066 where: short stacking energy: -214.370 Base-Backbone interact. energy: -0.673 local terms energy: -251.411756 where: bonds (distance) C4'-P energy: -49.613 bonds (distance) P-C4' energy: -59.245 flat angles C4'-P-C4' energy: -51.895 flat angles P-C4'-P energy: -31.307 tors. eta vs tors. theta energy: -59.352 Dist. restrs. and SS energy: 1.090 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -806.142357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.142357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.418392 (E_RNA) where: Base-Base interactions energy: -536.856 where: short stacking energy: -224.000 Base-Backbone interact. energy: -0.306 local terms energy: -270.256533 where: bonds (distance) C4'-P energy: -51.049 bonds (distance) P-C4' energy: -53.586 flat angles C4'-P-C4' energy: -55.271 flat angles P-C4'-P energy: -46.538 tors. eta vs tors. theta energy: -63.812 Dist. restrs. and SS energy: 1.276 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -714.384844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.384844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.586167 (E_RNA) where: Base-Base interactions energy: -503.657 where: short stacking energy: -213.412 Base-Backbone interact. energy: -1.165 local terms energy: -213.764967 where: bonds (distance) C4'-P energy: -39.830 bonds (distance) P-C4' energy: -40.716 flat angles C4'-P-C4' energy: -59.373 flat angles P-C4'-P energy: -22.305 tors. eta vs tors. theta energy: -51.541 Dist. restrs. and SS energy: 4.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -1113.644686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1113.644686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.820405 (E_RNA) where: Base-Base interactions energy: -765.012 where: short stacking energy: -318.035 Base-Backbone interact. energy: -1.761 local terms energy: -347.047568 where: bonds (distance) C4'-P energy: -65.778 bonds (distance) P-C4' energy: -54.892 flat angles C4'-P-C4' energy: -76.076 flat angles P-C4'-P energy: -52.746 tors. eta vs tors. theta energy: -97.556 Dist. restrs. and SS energy: 0.176 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -1072.508362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.508362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.365032 (E_RNA) where: Base-Base interactions energy: -733.566 where: short stacking energy: -317.470 Base-Backbone interact. energy: -0.110 local terms energy: -339.689595 where: bonds (distance) C4'-P energy: -62.127 bonds (distance) P-C4' energy: -64.895 flat angles C4'-P-C4' energy: -65.698 flat angles P-C4'-P energy: -47.539 tors. eta vs tors. theta energy: -99.431 Dist. restrs. and SS energy: 0.857 (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: 9 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -1037.760213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1037.760213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1038.371241 (E_RNA) where: Base-Base interactions energy: -712.112 where: short stacking energy: -305.477 Base-Backbone interact. energy: -1.466 local terms energy: -324.793275 where: bonds (distance) C4'-P energy: -56.136 bonds (distance) P-C4' energy: -63.264 flat angles C4'-P-C4' energy: -71.861 flat angles P-C4'-P energy: -42.391 tors. eta vs tors. theta energy: -91.142 Dist. restrs. and SS energy: 0.611 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -1022.141190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1022.141190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1022.786124 (E_RNA) where: Base-Base interactions energy: -693.583 where: short stacking energy: -297.144 Base-Backbone interact. energy: -2.157 local terms energy: -327.045981 where: bonds (distance) C4'-P energy: -58.333 bonds (distance) P-C4' energy: -66.101 flat angles C4'-P-C4' energy: -59.743 flat angles P-C4'-P energy: -51.454 tors. eta vs tors. theta energy: -91.415 Dist. restrs. and SS energy: 0.645 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -962.861167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.861167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -964.301008 (E_RNA) where: Base-Base interactions energy: -649.415 where: short stacking energy: -265.423 Base-Backbone interact. energy: 1.432 local terms energy: -316.317691 where: bonds (distance) C4'-P energy: -65.914 bonds (distance) P-C4' energy: -63.055 flat angles C4'-P-C4' energy: -66.181 flat angles P-C4'-P energy: -38.669 tors. eta vs tors. theta energy: -82.498 Dist. restrs. and SS energy: 1.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -884.456745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.456745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.836449 (E_RNA) where: Base-Base interactions energy: -585.681 where: short stacking energy: -222.114 Base-Backbone interact. energy: -0.409 local terms energy: -299.746563 where: bonds (distance) C4'-P energy: -65.847 bonds (distance) P-C4' energy: -57.513 flat angles C4'-P-C4' energy: -64.521 flat angles P-C4'-P energy: -41.711 tors. eta vs tors. theta energy: -70.154 Dist. restrs. and SS energy: 1.380 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -884.438885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -884.438885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -885.277111 (E_RNA) where: Base-Base interactions energy: -610.519 where: short stacking energy: -259.102 Base-Backbone interact. energy: -0.466 local terms energy: -274.292322 where: bonds (distance) C4'-P energy: -55.766 bonds (distance) P-C4' energy: -47.027 flat angles C4'-P-C4' energy: -60.083 flat angles P-C4'-P energy: -28.897 tors. eta vs tors. theta energy: -82.519 Dist. restrs. and SS energy: 0.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -843.635939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -843.635939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -845.336546 (E_RNA) where: Base-Base interactions energy: -567.924 where: short stacking energy: -231.315 Base-Backbone interact. energy: -0.684 local terms energy: -276.728446 where: bonds (distance) C4'-P energy: -60.739 bonds (distance) P-C4' energy: -49.716 flat angles C4'-P-C4' energy: -55.219 flat angles P-C4'-P energy: -36.669 tors. eta vs tors. theta energy: -74.386 Dist. restrs. and SS energy: 1.701 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -743.913759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.913759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.124242 (E_RNA) where: Base-Base interactions energy: -487.123 where: short stacking energy: -195.458 Base-Backbone interact. energy: -0.840 local terms energy: -257.160495 where: bonds (distance) C4'-P energy: -61.378 bonds (distance) P-C4' energy: -48.939 flat angles C4'-P-C4' energy: -49.353 flat angles P-C4'-P energy: -35.333 tors. eta vs tors. theta energy: -62.156 Dist. restrs. and SS energy: 1.210 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -744.900078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.900078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.551577 (E_RNA) where: Base-Base interactions energy: -516.010 where: short stacking energy: -205.504 Base-Backbone interact. energy: -0.749 local terms energy: -228.792452 where: bonds (distance) C4'-P energy: -46.390 bonds (distance) P-C4' energy: -51.274 flat angles C4'-P-C4' energy: -44.815 flat angles P-C4'-P energy: -28.023 tors. eta vs tors. theta energy: -58.290 Dist. restrs. and SS energy: 0.651 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -1138.037916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1138.037916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1138.624610 (E_RNA) where: Base-Base interactions energy: -784.367 where: short stacking energy: -323.863 Base-Backbone interact. energy: -1.444 local terms energy: -352.814275 where: bonds (distance) C4'-P energy: -66.025 bonds (distance) P-C4' energy: -58.589 flat angles C4'-P-C4' energy: -77.913 flat angles P-C4'-P energy: -46.051 tors. eta vs tors. theta energy: -104.236 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -1070.375063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1070.375063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.866325 (E_RNA) where: Base-Base interactions energy: -740.223 where: short stacking energy: -312.012 Base-Backbone interact. energy: -0.449 local terms energy: -330.194843 where: bonds (distance) C4'-P energy: -67.199 bonds (distance) P-C4' energy: -55.660 flat angles C4'-P-C4' energy: -68.610 flat angles P-C4'-P energy: -42.942 tors. eta vs tors. theta energy: -95.784 Dist. restrs. and SS energy: 0.491 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -1064.501698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.501698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1065.851520 (E_RNA) where: Base-Base interactions energy: -730.181 where: short stacking energy: -315.160 Base-Backbone interact. energy: -1.444 local terms energy: -334.226752 where: bonds (distance) C4'-P energy: -64.910 bonds (distance) P-C4' energy: -62.633 flat angles C4'-P-C4' energy: -72.387 flat angles P-C4'-P energy: -45.347 tors. eta vs tors. theta energy: -88.950 Dist. restrs. and SS energy: 1.350 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -1017.148598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1017.148598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1018.112747 (E_RNA) where: Base-Base interactions energy: -696.390 where: short stacking energy: -287.268 Base-Backbone interact. energy: -1.184 local terms energy: -320.538579 where: bonds (distance) C4'-P energy: -66.021 bonds (distance) P-C4' energy: -58.440 flat angles C4'-P-C4' energy: -66.433 flat angles P-C4'-P energy: -44.858 tors. eta vs tors. theta energy: -84.787 Dist. restrs. and SS energy: 0.964 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -980.026040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -980.026040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -981.733294 (E_RNA) where: Base-Base interactions energy: -670.095 where: short stacking energy: -280.515 Base-Backbone interact. energy: -0.331 local terms energy: -311.307232 where: bonds (distance) C4'-P energy: -59.098 bonds (distance) P-C4' energy: -52.428 flat angles C4'-P-C4' energy: -69.811 flat angles P-C4'-P energy: -37.614 tors. eta vs tors. theta energy: -92.357 Dist. restrs. and SS energy: 1.707 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -901.229221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -901.229221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -902.174245 (E_RNA) where: Base-Base interactions energy: -617.586 where: short stacking energy: -262.683 Base-Backbone interact. energy: -3.236 local terms energy: -281.352375 where: bonds (distance) C4'-P energy: -46.627 bonds (distance) P-C4' energy: -53.291 flat angles C4'-P-C4' energy: -59.864 flat angles P-C4'-P energy: -44.535 tors. eta vs tors. theta energy: -77.034 Dist. restrs. and SS energy: 0.945 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -917.397025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -917.397025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -919.235101 (E_RNA) where: Base-Base interactions energy: -658.176 where: short stacking energy: -275.770 Base-Backbone interact. energy: 0.049 local terms energy: -261.107951 where: bonds (distance) C4'-P energy: -42.769 bonds (distance) P-C4' energy: -46.740 flat angles C4'-P-C4' energy: -60.664 flat angles P-C4'-P energy: -32.117 tors. eta vs tors. theta energy: -78.817 Dist. restrs. and SS energy: 1.838 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -869.132553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.132553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.803338 (E_RNA) where: Base-Base interactions energy: -600.265 where: short stacking energy: -248.683 Base-Backbone interact. energy: -0.457 local terms energy: -269.081268 where: bonds (distance) C4'-P energy: -44.663 bonds (distance) P-C4' energy: -59.865 flat angles C4'-P-C4' energy: -56.945 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -84.260 Dist. restrs. and SS energy: 0.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -766.661245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.661245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.029125 (E_RNA) where: Base-Base interactions energy: -514.844 where: short stacking energy: -205.236 Base-Backbone interact. energy: 2.625 local terms energy: -255.809868 where: bonds (distance) C4'-P energy: -54.238 bonds (distance) P-C4' energy: -52.868 flat angles C4'-P-C4' energy: -62.025 flat angles P-C4'-P energy: -31.034 tors. eta vs tors. theta energy: -55.645 Dist. restrs. and SS energy: 1.368 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -723.309801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.309801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.092534 (E_RNA) where: Base-Base interactions energy: -502.405 where: short stacking energy: -194.654 Base-Backbone interact. energy: -2.199 local terms energy: -220.488452 where: bonds (distance) C4'-P energy: -39.492 bonds (distance) P-C4' energy: -47.245 flat angles C4'-P-C4' energy: -56.400 flat angles P-C4'-P energy: -27.169 tors. eta vs tors. theta energy: -50.183 Dist. restrs. and SS energy: 1.783 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -1125.583790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.583790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1125.983992 (E_RNA) where: Base-Base interactions energy: -770.227 where: short stacking energy: -340.787 Base-Backbone interact. energy: -0.922 local terms energy: -354.835428 where: bonds (distance) C4'-P energy: -62.633 bonds (distance) P-C4' energy: -66.383 flat angles C4'-P-C4' energy: -72.524 flat angles P-C4'-P energy: -55.861 tors. eta vs tors. theta energy: -97.434 Dist. restrs. and SS energy: 0.400 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -1080.683872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1080.683872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.443626 (E_RNA) where: Base-Base interactions energy: -730.143 where: short stacking energy: -325.443 Base-Backbone interact. energy: -1.973 local terms energy: -349.328191 where: bonds (distance) C4'-P energy: -55.937 bonds (distance) P-C4' energy: -67.254 flat angles C4'-P-C4' energy: -74.932 flat angles P-C4'-P energy: -49.116 tors. eta vs tors. theta energy: -102.090 Dist. restrs. and SS energy: 0.760 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -1052.796483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1052.796483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1053.696852 (E_RNA) where: Base-Base interactions energy: -720.691 where: short stacking energy: -315.899 Base-Backbone interact. energy: -0.468 local terms energy: -332.537964 where: bonds (distance) C4'-P energy: -57.482 bonds (distance) P-C4' energy: -63.141 flat angles C4'-P-C4' energy: -65.408 flat angles P-C4'-P energy: -49.415 tors. eta vs tors. theta energy: -97.093 Dist. restrs. and SS energy: 0.900 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -1004.962986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1004.962986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1006.341148 (E_RNA) where: Base-Base interactions energy: -676.618 where: short stacking energy: -283.099 Base-Backbone interact. energy: 1.834 local terms energy: -331.556591 where: bonds (distance) C4'-P energy: -61.238 bonds (distance) P-C4' energy: -63.284 flat angles C4'-P-C4' energy: -77.126 flat angles P-C4'-P energy: -46.246 tors. eta vs tors. theta energy: -83.662 Dist. restrs. and SS energy: 1.378 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -950.726898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.726898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -951.630413 (E_RNA) where: Base-Base interactions energy: -660.277 where: short stacking energy: -271.234 Base-Backbone interact. energy: -0.976 local terms energy: -290.376945 where: bonds (distance) C4'-P energy: -51.230 bonds (distance) P-C4' energy: -54.304 flat angles C4'-P-C4' energy: -69.613 flat angles P-C4'-P energy: -37.827 tors. eta vs tors. theta energy: -77.403 Dist. restrs. and SS energy: 0.904 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -898.401967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -898.401967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -900.028562 (E_RNA) where: Base-Base interactions energy: -597.230 where: short stacking energy: -249.123 Base-Backbone interact. energy: -1.140 local terms energy: -301.658306 where: bonds (distance) C4'-P energy: -60.474 bonds (distance) P-C4' energy: -62.143 flat angles C4'-P-C4' energy: -66.271 flat angles P-C4'-P energy: -48.722 tors. eta vs tors. theta energy: -64.049 Dist. restrs. and SS energy: 1.627 (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: 7 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -900.733117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -900.733117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -901.603192 (E_RNA) where: Base-Base interactions energy: -599.986 where: short stacking energy: -241.223 Base-Backbone interact. energy: 0.804 local terms energy: -302.420949 where: bonds (distance) C4'-P energy: -54.084 bonds (distance) P-C4' energy: -56.755 flat angles C4'-P-C4' energy: -69.940 flat angles P-C4'-P energy: -44.706 tors. eta vs tors. theta energy: -76.936 Dist. restrs. and SS energy: 0.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 483 Temperature: 1.250000 Total energy: -789.443286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.443286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.698494 (E_RNA) where: Base-Base interactions energy: -561.931 where: short stacking energy: -216.794 Base-Backbone interact. energy: -0.373 local terms energy: -228.394178 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -49.069 flat angles C4'-P-C4' energy: -59.945 flat angles P-C4'-P energy: -31.004 tors. eta vs tors. theta energy: -60.170 Dist. restrs. and SS energy: 1.255 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -756.517507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.517507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.113959 (E_RNA) where: Base-Base interactions energy: -507.959 where: short stacking energy: -211.271 Base-Backbone interact. energy: -1.721 local terms energy: -248.434084 where: bonds (distance) C4'-P energy: -51.877 bonds (distance) P-C4' energy: -49.985 flat angles C4'-P-C4' energy: -61.236 flat angles P-C4'-P energy: -34.267 tors. eta vs tors. theta energy: -51.069 Dist. restrs. and SS energy: 1.596 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -753.111366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.111366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.627809 (E_RNA) where: Base-Base interactions energy: -538.248 where: short stacking energy: -211.334 Base-Backbone interact. energy: 0.381 local terms energy: -215.760623 where: bonds (distance) C4'-P energy: -47.767 bonds (distance) P-C4' energy: -46.373 flat angles C4'-P-C4' energy: -43.792 flat angles P-C4'-P energy: -24.746 tors. eta vs tors. theta energy: -53.083 Dist. restrs. and SS energy: 0.516 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -1128.192254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1128.192254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1129.494629 (E_RNA) where: Base-Base interactions energy: -785.322 where: short stacking energy: -329.103 Base-Backbone interact. energy: -0.864 local terms energy: -343.308284 where: bonds (distance) C4'-P energy: -57.492 bonds (distance) P-C4' energy: -67.155 flat angles C4'-P-C4' energy: -76.118 flat angles P-C4'-P energy: -42.584 tors. eta vs tors. theta energy: -99.959 Dist. restrs. and SS energy: 1.302 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -1073.681626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.681626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1075.684540 (E_RNA) where: Base-Base interactions energy: -722.468 where: short stacking energy: -311.865 Base-Backbone interact. energy: -1.659 local terms energy: -351.558175 where: bonds (distance) C4'-P energy: -62.121 bonds (distance) P-C4' energy: -65.681 flat angles C4'-P-C4' energy: -75.784 flat angles P-C4'-P energy: -48.324 tors. eta vs tors. theta energy: -99.648 Dist. restrs. and SS energy: 2.003 (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: 9 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -1058.613609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1058.613609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.525647 (E_RNA) where: Base-Base interactions energy: -721.412 where: short stacking energy: -316.528 Base-Backbone interact. energy: -0.844 local terms energy: -337.269627 where: bonds (distance) C4'-P energy: -62.461 bonds (distance) P-C4' energy: -58.250 flat angles C4'-P-C4' energy: -72.545 flat angles P-C4'-P energy: -45.335 tors. eta vs tors. theta energy: -98.678 Dist. restrs. and SS energy: 0.912 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -998.039792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -998.039792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -998.891267 (E_RNA) where: Base-Base interactions energy: -685.316 where: short stacking energy: -302.517 Base-Backbone interact. energy: 0.034 local terms energy: -313.609300 where: bonds (distance) C4'-P energy: -65.174 bonds (distance) P-C4' energy: -53.353 flat angles C4'-P-C4' energy: -69.532 flat angles P-C4'-P energy: -44.189 tors. eta vs tors. theta energy: -81.360 Dist. restrs. and SS energy: 0.851 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -943.092292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.092292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -943.958837 (E_RNA) where: Base-Base interactions energy: -645.697 where: short stacking energy: -265.396 Base-Backbone interact. energy: 1.064 local terms energy: -299.325895 where: bonds (distance) C4'-P energy: -57.247 bonds (distance) P-C4' energy: -49.580 flat angles C4'-P-C4' energy: -67.890 flat angles P-C4'-P energy: -46.943 tors. eta vs tors. theta energy: -77.665 Dist. restrs. and SS energy: 0.867 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -869.528798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.528798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -870.875121 (E_RNA) where: Base-Base interactions energy: -575.860 where: short stacking energy: -227.405 Base-Backbone interact. energy: -0.970 local terms energy: -294.045103 where: bonds (distance) C4'-P energy: -56.374 bonds (distance) P-C4' energy: -55.873 flat angles C4'-P-C4' energy: -65.647 flat angles P-C4'-P energy: -42.057 tors. eta vs tors. theta energy: -74.094 Dist. restrs. and SS energy: 1.346 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -908.047141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -908.047141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -908.969439 (E_RNA) where: Base-Base interactions energy: -623.009 where: short stacking energy: -253.098 Base-Backbone interact. energy: -0.463 local terms energy: -285.497594 where: bonds (distance) C4'-P energy: -48.119 bonds (distance) P-C4' energy: -52.514 flat angles C4'-P-C4' energy: -67.898 flat angles P-C4'-P energy: -43.884 tors. eta vs tors. theta energy: -73.082 Dist. restrs. and SS energy: 0.922 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -806.531796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.531796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.139000 (E_RNA) where: Base-Base interactions energy: -534.721 where: short stacking energy: -222.734 Base-Backbone interact. energy: -1.010 local terms energy: -273.408312 where: bonds (distance) C4'-P energy: -56.080 bonds (distance) P-C4' energy: -56.474 flat angles C4'-P-C4' energy: -54.224 flat angles P-C4'-P energy: -36.791 tors. eta vs tors. theta energy: -69.839 Dist. restrs. and SS energy: 2.607 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -769.353481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.353481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.714944 (E_RNA) where: Base-Base interactions energy: -527.194 where: short stacking energy: -208.689 Base-Backbone interact. energy: 4.405 local terms energy: -247.925805 where: bonds (distance) C4'-P energy: -47.721 bonds (distance) P-C4' energy: -53.228 flat angles C4'-P-C4' energy: -40.718 flat angles P-C4'-P energy: -44.396 tors. eta vs tors. theta energy: -61.864 Dist. restrs. and SS energy: 1.361 (S_DIST_RNA) chem. 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: -762.176607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.176607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.531194 (E_RNA) where: Base-Base interactions energy: -517.519 where: short stacking energy: -198.313 Base-Backbone interact. energy: -0.376 local terms energy: -246.636171 where: bonds (distance) C4'-P energy: -48.329 bonds (distance) P-C4' energy: -52.770 flat angles C4'-P-C4' energy: -54.611 flat angles P-C4'-P energy: -28.238 tors. eta vs tors. theta energy: -62.689 Dist. restrs. and SS energy: 2.355 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -1127.816405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.816405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1128.996219 (E_RNA) where: Base-Base interactions energy: -778.767 where: short stacking energy: -313.857 Base-Backbone interact. energy: -0.511 local terms energy: -349.718719 where: bonds (distance) C4'-P energy: -59.948 bonds (distance) P-C4' energy: -65.128 flat angles C4'-P-C4' energy: -74.221 flat angles P-C4'-P energy: -53.205 tors. eta vs tors. theta energy: -97.217 Dist. restrs. and SS energy: 1.180 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -1065.606452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.606452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.878020 (E_RNA) where: Base-Base interactions energy: -716.795 where: short stacking energy: -326.425 Base-Backbone interact. energy: -2.204 local terms energy: -347.879431 where: bonds (distance) C4'-P energy: -61.845 bonds (distance) P-C4' energy: -68.146 flat angles C4'-P-C4' energy: -75.125 flat angles P-C4'-P energy: -41.035 tors. eta vs tors. theta energy: -101.729 Dist. restrs. and SS energy: 1.272 (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: 9 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -1061.775941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1061.775941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1063.645541 (E_RNA) where: Base-Base interactions energy: -727.037 where: short stacking energy: -302.732 Base-Backbone interact. energy: -1.784 local terms energy: -334.823789 where: bonds (distance) C4'-P energy: -57.348 bonds (distance) P-C4' energy: -64.578 flat angles C4'-P-C4' energy: -76.499 flat angles P-C4'-P energy: -41.240 tors. eta vs tors. theta energy: -95.159 Dist. restrs. and SS energy: 1.870 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -1020.624041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1020.624041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1021.323664 (E_RNA) where: Base-Base interactions energy: -691.765 where: short stacking energy: -289.003 Base-Backbone interact. energy: 0.153 local terms energy: -329.711960 where: bonds (distance) C4'-P energy: -57.483 bonds (distance) P-C4' energy: -61.231 flat angles C4'-P-C4' energy: -64.574 flat angles P-C4'-P energy: -48.136 tors. eta vs tors. theta energy: -98.288 Dist. restrs. and SS energy: 0.700 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -962.602179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.602179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -963.437047 (E_RNA) where: Base-Base interactions energy: -642.679 where: short stacking energy: -249.875 Base-Backbone interact. energy: -1.006 local terms energy: -319.751933 where: bonds (distance) C4'-P energy: -57.932 bonds (distance) P-C4' energy: -67.999 flat angles C4'-P-C4' energy: -69.185 flat angles P-C4'-P energy: -48.080 tors. eta vs tors. theta energy: -76.557 Dist. restrs. and SS energy: 0.835 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -943.725648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -943.725648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -944.521018 (E_RNA) where: Base-Base interactions energy: -638.893 where: short stacking energy: -261.827 Base-Backbone interact. energy: -1.109 local terms energy: -304.519209 where: bonds (distance) C4'-P energy: -54.301 bonds (distance) P-C4' energy: -64.623 flat angles C4'-P-C4' energy: -64.296 flat angles P-C4'-P energy: -40.607 tors. eta vs tors. theta energy: -80.693 Dist. restrs. and SS energy: 0.795 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -841.675976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.675976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.968293 (E_RNA) where: Base-Base interactions energy: -568.301 where: short stacking energy: -230.093 Base-Backbone interact. energy: 0.308 local terms energy: -273.975673 where: bonds (distance) C4'-P energy: -58.717 bonds (distance) P-C4' energy: -53.239 flat angles C4'-P-C4' energy: -55.952 flat angles P-C4'-P energy: -38.919 tors. eta vs tors. theta energy: -67.148 Dist. restrs. and SS energy: 0.292 (S_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: 485 Temperature: 1.250000 Total energy: -796.827383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.827383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.781066 (E_RNA) where: Base-Base interactions energy: -544.743 where: short stacking energy: -222.729 Base-Backbone interact. energy: 0.869 local terms energy: -253.906784 where: bonds (distance) C4'-P energy: -57.701 bonds (distance) P-C4' energy: -38.327 flat angles C4'-P-C4' energy: -67.897 flat angles P-C4'-P energy: -33.687 tors. eta vs tors. theta energy: -56.295 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -794.236863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.236863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.038421 (E_RNA) where: Base-Base interactions energy: -528.594 where: short stacking energy: -210.319 Base-Backbone interact. energy: 3.320 local terms energy: -270.765091 where: bonds (distance) C4'-P energy: -52.064 bonds (distance) P-C4' energy: -57.518 flat angles C4'-P-C4' energy: -51.944 flat angles P-C4'-P energy: -41.375 tors. eta vs tors. theta energy: -67.864 Dist. restrs. and SS energy: 1.802 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 10 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -749.908383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.908383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.528908 (E_RNA) where: Base-Base interactions energy: -517.732 where: short stacking energy: -199.454 Base-Backbone interact. energy: -0.778 local terms energy: -232.018860 where: bonds (distance) C4'-P energy: -40.907 bonds (distance) P-C4' energy: -55.437 flat angles C4'-P-C4' energy: -45.085 flat angles P-C4'-P energy: -41.401 tors. eta vs tors. theta energy: -49.190 Dist. restrs. and SS energy: 0.621 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -1125.187769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1125.187769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1126.834330 (E_RNA) where: Base-Base interactions energy: -782.054 where: short stacking energy: -288.362 Base-Backbone interact. energy: -2.353 local terms energy: -342.426729 where: bonds (distance) C4'-P energy: -68.660 bonds (distance) P-C4' energy: -59.687 flat angles C4'-P-C4' energy: -71.009 flat angles P-C4'-P energy: -55.428 tors. eta vs tors. theta energy: -87.642 Dist. restrs. and SS energy: 1.647 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -1060.501610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1060.501610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1061.838457 (E_RNA) where: Base-Base interactions energy: -726.544 where: short stacking energy: -328.495 Base-Backbone interact. energy: 0.146 local terms energy: -335.440379 where: bonds (distance) C4'-P energy: -50.282 bonds (distance) P-C4' energy: -62.689 flat angles C4'-P-C4' energy: -68.898 flat angles P-C4'-P energy: -51.054 tors. eta vs tors. theta energy: -102.518 Dist. restrs. and SS energy: 1.337 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -1050.510315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.510315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1051.535715 (E_RNA) where: Base-Base interactions energy: -727.202 where: short stacking energy: -292.281 Base-Backbone interact. energy: -0.581 local terms energy: -323.753181 where: bonds (distance) C4'-P energy: -59.582 bonds (distance) P-C4' energy: -57.313 flat angles C4'-P-C4' energy: -69.652 flat angles P-C4'-P energy: -48.705 tors. eta vs tors. theta energy: -88.501 Dist. restrs. and SS energy: 1.025 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 1 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -1014.717790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1014.717790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1015.254502 (E_RNA) where: Base-Base interactions energy: -711.710 where: short stacking energy: -289.989 Base-Backbone interact. energy: -0.766 local terms energy: -302.778050 where: bonds (distance) C4'-P energy: -54.520 bonds (distance) P-C4' energy: -52.038 flat angles C4'-P-C4' energy: -70.826 flat angles P-C4'-P energy: -40.879 tors. eta vs tors. theta energy: -84.515 Dist. restrs. and SS energy: 0.537 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -962.385149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -962.385149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.859388 (E_RNA) where: Base-Base interactions energy: -670.309 where: short stacking energy: -273.084 Base-Backbone interact. energy: -2.196 local terms energy: -290.354357 where: bonds (distance) C4'-P energy: -64.171 bonds (distance) P-C4' energy: -59.143 flat angles C4'-P-C4' energy: -52.814 flat angles P-C4'-P energy: -39.025 tors. eta vs tors. theta energy: -75.201 Dist. restrs. and SS energy: 0.474 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -947.928305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -947.928305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -948.672383 (E_RNA) where: Base-Base interactions energy: -641.591 where: short stacking energy: -268.438 Base-Backbone interact. energy: 1.911 local terms energy: -308.992019 where: bonds (distance) C4'-P energy: -62.112 bonds (distance) P-C4' energy: -59.579 flat angles C4'-P-C4' energy: -57.694 flat angles P-C4'-P energy: -44.778 tors. eta vs tors. theta energy: -84.828 Dist. restrs. and SS energy: 0.744 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -838.392949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.392949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.502401 (E_RNA) where: Base-Base interactions energy: -571.338 where: short stacking energy: -245.716 Base-Backbone interact. energy: 0.681 local terms energy: -268.845434 where: bonds (distance) C4'-P energy: -47.991 bonds (distance) P-C4' energy: -53.108 flat angles C4'-P-C4' energy: -59.552 flat angles P-C4'-P energy: -42.928 tors. eta vs tors. theta energy: -65.266 Dist. restrs. and SS energy: 1.109 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -850.709692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -850.709692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -851.682135 (E_RNA) where: Base-Base interactions energy: -578.577 where: short stacking energy: -232.668 Base-Backbone interact. energy: 1.525 local terms energy: -274.630403 where: bonds (distance) C4'-P energy: -47.455 bonds (distance) P-C4' energy: -64.020 flat angles C4'-P-C4' energy: -64.785 flat angles P-C4'-P energy: -30.740 tors. eta vs tors. theta energy: -67.630 Dist. restrs. and SS energy: 0.972 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -792.401677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.401677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.571265 (E_RNA) where: Base-Base interactions energy: -532.734 where: short stacking energy: -208.545 Base-Backbone interact. energy: -2.038 local terms energy: -258.799048 where: bonds (distance) C4'-P energy: -53.446 bonds (distance) P-C4' energy: -44.533 flat angles C4'-P-C4' energy: -64.569 flat angles P-C4'-P energy: -31.149 tors. eta vs tors. theta energy: -65.102 Dist. restrs. and SS energy: 1.170 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -794.293582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.293582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.105151 (E_RNA) where: Base-Base interactions energy: -530.469 where: short stacking energy: -209.217 Base-Backbone interact. energy: -0.631 local terms energy: -265.005144 where: bonds (distance) C4'-P energy: -49.100 bonds (distance) P-C4' energy: -52.155 flat angles C4'-P-C4' energy: -56.219 flat angles P-C4'-P energy: -45.431 tors. eta vs tors. theta energy: -62.100 Dist. restrs. and SS energy: 1.812 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -1136.120927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1136.120927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1136.542287 (E_RNA) where: Base-Base interactions energy: -788.604 where: short stacking energy: -326.633 Base-Backbone interact. energy: -1.222 local terms energy: -346.716791 where: bonds (distance) C4'-P energy: -63.688 bonds (distance) P-C4' energy: -59.655 flat angles C4'-P-C4' energy: -72.077 flat angles P-C4'-P energy: -52.631 tors. eta vs tors. theta energy: -98.664 Dist. restrs. and SS energy: 0.421 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -1065.392909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1065.392909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1067.240026 (E_RNA) where: Base-Base interactions energy: -726.923 where: short stacking energy: -327.244 Base-Backbone interact. energy: 0.458 local terms energy: -340.775814 where: bonds (distance) C4'-P energy: -59.988 bonds (distance) P-C4' energy: -68.721 flat angles C4'-P-C4' energy: -64.521 flat angles P-C4'-P energy: -48.590 tors. eta vs tors. theta energy: -98.955 Dist. restrs. and SS energy: 1.847 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -1054.224696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.224696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1055.149093 (E_RNA) where: Base-Base interactions energy: -710.105 where: short stacking energy: -303.581 Base-Backbone interact. energy: -0.116 local terms energy: -344.927950 where: bonds (distance) C4'-P energy: -66.505 bonds (distance) P-C4' energy: -66.658 flat angles C4'-P-C4' energy: -69.742 flat angles P-C4'-P energy: -48.025 tors. eta vs tors. theta energy: -93.997 Dist. restrs. and SS energy: 0.924 (S_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: 487 Temperature: 1.050000 Total energy: -966.956853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.956853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -967.095508 (E_RNA) where: Base-Base interactions energy: -667.467 where: short stacking energy: -289.988 Base-Backbone interact. energy: 0.203 local terms energy: -299.831682 where: bonds (distance) C4'-P energy: -55.412 bonds (distance) P-C4' energy: -54.875 flat angles C4'-P-C4' energy: -66.276 flat angles P-C4'-P energy: -38.139 tors. eta vs tors. theta energy: -85.129 Dist. restrs. and SS energy: 0.139 (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: 1 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -996.930924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -996.930924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -997.915551 (E_RNA) where: Base-Base interactions energy: -678.775 where: short stacking energy: -288.694 Base-Backbone interact. energy: -1.365 local terms energy: -317.775369 where: bonds (distance) C4'-P energy: -52.549 bonds (distance) P-C4' energy: -64.651 flat angles C4'-P-C4' energy: -69.621 flat angles P-C4'-P energy: -46.256 tors. eta vs tors. theta energy: -84.698 Dist. restrs. and SS energy: 0.985 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -931.581416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -931.581416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -932.531007 (E_RNA) where: Base-Base interactions energy: -626.635 where: short stacking energy: -262.302 Base-Backbone interact. energy: -0.190 local terms energy: -305.705314 where: bonds (distance) C4'-P energy: -62.733 bonds (distance) P-C4' energy: -60.298 flat angles C4'-P-C4' energy: -62.336 flat angles P-C4'-P energy: -39.383 tors. eta vs tors. theta energy: -80.956 Dist. restrs. and SS energy: 0.950 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -839.484093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.484093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.065437 (E_RNA) where: Base-Base interactions energy: -573.294 where: short stacking energy: -231.013 Base-Backbone interact. energy: -2.385 local terms energy: -264.386386 where: bonds (distance) C4'-P energy: -48.002 bonds (distance) P-C4' energy: -56.683 flat angles C4'-P-C4' energy: -51.921 flat angles P-C4'-P energy: -38.781 tors. eta vs tors. theta energy: -69.000 Dist. restrs. and SS energy: 0.581 (S_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: 487 Temperature: 1.250000 Total energy: -848.795894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.795894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -849.779830 (E_RNA) where: Base-Base interactions energy: -574.607 where: short stacking energy: -232.005 Base-Backbone interact. energy: 1.524 local terms energy: -276.696584 where: bonds (distance) C4'-P energy: -46.355 bonds (distance) P-C4' energy: -65.691 flat angles C4'-P-C4' energy: -65.133 flat angles P-C4'-P energy: -31.296 tors. eta vs tors. theta energy: -68.222 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -816.403589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.403589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.642315 (E_RNA) where: Base-Base interactions energy: -555.111 where: short stacking energy: -242.355 Base-Backbone interact. energy: 0.097 local terms energy: -262.628312 where: bonds (distance) C4'-P energy: -47.952 bonds (distance) P-C4' energy: -52.385 flat angles C4'-P-C4' energy: -56.143 flat angles P-C4'-P energy: -38.546 tors. eta vs tors. theta energy: -67.602 Dist. restrs. and SS energy: 1.239 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -720.977346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.977346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.925272 (E_RNA) where: Base-Base interactions energy: -488.290 where: short stacking energy: -197.739 Base-Backbone interact. energy: 0.531 local terms energy: -235.165689 where: bonds (distance) C4'-P energy: -52.520 bonds (distance) P-C4' energy: -50.664 flat angles C4'-P-C4' energy: -51.099 flat angles P-C4'-P energy: -31.232 tors. eta vs tors. theta energy: -49.650 Dist. restrs. and SS energy: 1.948 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -1123.308338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1123.308338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1124.142697 (E_RNA) where: Base-Base interactions energy: -773.814 where: short stacking energy: -321.427 Base-Backbone interact. energy: -2.217 local terms energy: -348.112420 where: bonds (distance) C4'-P energy: -68.761 bonds (distance) P-C4' energy: -49.187 flat angles C4'-P-C4' energy: -73.795 flat angles P-C4'-P energy: -54.388 tors. eta vs tors. theta energy: -101.982 Dist. restrs. and SS energy: 0.834 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -1069.562072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.562072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.503906 (E_RNA) where: Base-Base interactions energy: -753.895 where: short stacking energy: -309.627 Base-Backbone interact. energy: -2.077 local terms energy: -314.532585 where: bonds (distance) C4'-P energy: -54.702 bonds (distance) P-C4' energy: -54.005 flat angles C4'-P-C4' energy: -69.724 flat angles P-C4'-P energy: -43.570 tors. eta vs tors. theta energy: -92.532 Dist. restrs. and SS energy: 0.942 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -1044.537062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1044.537062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.716709 (E_RNA) where: Base-Base interactions energy: -706.162 where: short stacking energy: -296.855 Base-Backbone interact. energy: -2.412 local terms energy: -336.142929 where: bonds (distance) C4'-P energy: -61.599 bonds (distance) P-C4' energy: -56.898 flat angles C4'-P-C4' energy: -71.138 flat angles P-C4'-P energy: -42.028 tors. eta vs tors. theta energy: -104.480 Dist. restrs. and SS energy: 0.180 (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: 6 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -1005.626067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1005.626067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1007.169654 (E_RNA) where: Base-Base interactions energy: -691.324 where: short stacking energy: -281.591 Base-Backbone interact. energy: -1.488 local terms energy: -314.357882 where: bonds (distance) C4'-P energy: -58.812 bonds (distance) P-C4' energy: -55.628 flat angles C4'-P-C4' energy: -61.699 flat angles P-C4'-P energy: -49.270 tors. eta vs tors. theta energy: -88.949 Dist. restrs. and SS energy: 1.544 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -956.628206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -956.628206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -957.949795 (E_RNA) where: Base-Base interactions energy: -656.575 where: short stacking energy: -267.855 Base-Backbone interact. energy: -2.277 local terms energy: -299.098041 where: bonds (distance) C4'-P energy: -49.663 bonds (distance) P-C4' energy: -50.480 flat angles C4'-P-C4' energy: -66.536 flat angles P-C4'-P energy: -50.198 tors. eta vs tors. theta energy: -82.221 Dist. restrs. and SS energy: 1.322 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -940.182320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -940.182320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.136537 (E_RNA) where: Base-Base interactions energy: -625.349 where: short stacking energy: -243.451 Base-Backbone interact. energy: 0.120 local terms energy: -315.907118 where: bonds (distance) C4'-P energy: -59.091 bonds (distance) P-C4' energy: -60.122 flat angles C4'-P-C4' energy: -64.211 flat angles P-C4'-P energy: -47.153 tors. eta vs tors. theta energy: -85.331 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -820.458705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.458705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.916449 (E_RNA) where: Base-Base interactions energy: -561.630 where: short stacking energy: -235.227 Base-Backbone interact. energy: -1.227 local terms energy: -258.059079 where: bonds (distance) C4'-P energy: -58.429 bonds (distance) P-C4' energy: -45.854 flat angles C4'-P-C4' energy: -58.332 flat angles P-C4'-P energy: -27.538 tors. eta vs tors. theta energy: -67.905 Dist. restrs. and SS energy: 0.458 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -758.612582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.612582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.363072 (E_RNA) where: Base-Base interactions energy: -530.834 where: short stacking energy: -220.147 Base-Backbone interact. energy: 0.809 local terms energy: -233.338257 where: bonds (distance) C4'-P energy: -40.533 bonds (distance) P-C4' energy: -61.032 flat angles C4'-P-C4' energy: -54.571 flat angles P-C4'-P energy: -29.249 tors. eta vs tors. theta energy: -47.953 Dist. restrs. and SS energy: 4.750 (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: 10 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -812.720944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.720944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.778165 (E_RNA) where: Base-Base interactions energy: -558.916 where: short stacking energy: -222.509 Base-Backbone interact. energy: -0.215 local terms energy: -254.647221 where: bonds (distance) C4'-P energy: -46.021 bonds (distance) P-C4' energy: -45.889 flat angles C4'-P-C4' energy: -68.084 flat angles P-C4'-P energy: -29.723 tors. eta vs tors. theta energy: -64.931 Dist. restrs. and SS energy: 1.057 (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: 4 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -755.209096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.209096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.876769 (E_RNA) where: Base-Base interactions energy: -494.496 where: short stacking energy: -198.960 Base-Backbone interact. energy: 0.387 local terms energy: -262.768217 where: bonds (distance) C4'-P energy: -55.483 bonds (distance) P-C4' energy: -64.655 flat angles C4'-P-C4' energy: -56.109 flat angles P-C4'-P energy: -41.194 tors. eta vs tors. theta energy: -45.326 Dist. restrs. and SS energy: 1.668 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -1127.862976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1127.862976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1130.064090 (E_RNA) where: Base-Base interactions energy: -794.335 where: short stacking energy: -333.093 Base-Backbone interact. energy: -0.807 local terms energy: -334.922096 where: bonds (distance) C4'-P energy: -59.493 bonds (distance) P-C4' energy: -56.057 flat angles C4'-P-C4' energy: -75.949 flat angles P-C4'-P energy: -52.956 tors. eta vs tors. theta energy: -90.467 Dist. restrs. and SS energy: 2.201 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -1076.055748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1076.055748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1077.674991 (E_RNA) where: Base-Base interactions energy: -752.285 where: short stacking energy: -313.032 Base-Backbone interact. energy: -0.374 local terms energy: -325.015998 where: bonds (distance) C4'-P energy: -64.384 bonds (distance) P-C4' energy: -64.839 flat angles C4'-P-C4' energy: -64.795 flat angles P-C4'-P energy: -37.301 tors. eta vs tors. theta energy: -93.697 Dist. restrs. and SS energy: 1.619 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -1047.947473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1047.947473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1048.980636 (E_RNA) where: Base-Base interactions energy: -728.246 where: short stacking energy: -288.860 Base-Backbone interact. energy: 0.853 local terms energy: -321.587825 where: bonds (distance) C4'-P energy: -64.394 bonds (distance) P-C4' energy: -59.435 flat angles C4'-P-C4' energy: -63.031 flat angles P-C4'-P energy: -43.892 tors. eta vs tors. theta energy: -90.836 Dist. restrs. and SS energy: 1.033 (S_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: 489 Temperature: 1.050000 Total energy: -986.960254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -986.960254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -988.416607 (E_RNA) where: Base-Base interactions energy: -675.633 where: short stacking energy: -290.481 Base-Backbone interact. energy: -1.939 local terms energy: -310.845231 where: bonds (distance) C4'-P energy: -53.656 bonds (distance) P-C4' energy: -51.934 flat angles C4'-P-C4' energy: -65.773 flat angles P-C4'-P energy: -51.469 tors. eta vs tors. theta energy: -88.013 Dist. restrs. and SS energy: 1.456 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -925.268702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -925.268702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.583814 (E_RNA) where: Base-Base interactions energy: -618.417 where: short stacking energy: -264.307 Base-Backbone interact. energy: -1.472 local terms energy: -306.694871 where: bonds (distance) C4'-P energy: -61.333 bonds (distance) P-C4' energy: -57.576 flat angles C4'-P-C4' energy: -70.457 flat angles P-C4'-P energy: -41.302 tors. eta vs tors. theta energy: -76.028 Dist. restrs. and SS energy: 1.315 (S_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: -938.667807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -938.667807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -939.810287 (E_RNA) where: Base-Base interactions energy: -642.570 where: short stacking energy: -256.833 Base-Backbone interact. energy: 0.103 local terms energy: -297.343958 where: bonds (distance) C4'-P energy: -65.307 bonds (distance) P-C4' energy: -44.659 flat angles C4'-P-C4' energy: -58.901 flat angles P-C4'-P energy: -46.823 tors. eta vs tors. theta energy: -81.655 Dist. restrs. and SS energy: 1.142 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -881.137451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -881.137451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -882.220557 (E_RNA) where: Base-Base interactions energy: -612.101 where: short stacking energy: -257.427 Base-Backbone interact. energy: -1.451 local terms energy: -268.668059 where: bonds (distance) C4'-P energy: -53.115 bonds (distance) P-C4' energy: -49.495 flat angles C4'-P-C4' energy: -63.811 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -76.214 Dist. restrs. and SS energy: 1.083 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -759.645006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.645006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.756960 (E_RNA) where: Base-Base interactions energy: -506.403 where: short stacking energy: -205.693 Base-Backbone interact. energy: 0.380 local terms energy: -254.734493 where: bonds (distance) C4'-P energy: -39.505 bonds (distance) P-C4' energy: -59.331 flat angles C4'-P-C4' energy: -53.799 flat angles P-C4'-P energy: -48.585 tors. eta vs tors. theta energy: -53.515 Dist. restrs. and SS energy: 1.112 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -803.579138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.579138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.943607 (E_RNA) where: Base-Base interactions energy: -552.354 where: short stacking energy: -216.617 Base-Backbone interact. energy: -0.618 local terms energy: -253.971140 where: bonds (distance) C4'-P energy: -48.063 bonds (distance) P-C4' energy: -51.499 flat angles C4'-P-C4' energy: -55.961 flat angles P-C4'-P energy: -44.701 tors. eta vs tors. theta energy: -53.748 Dist. restrs. and SS energy: 3.364 (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: 4 ===================================== Write number: 489 Temperature: 1.350000 Total energy: -732.511597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.511597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.423062 (E_RNA) where: Base-Base interactions energy: -490.827 where: short stacking energy: -197.013 Base-Backbone interact. energy: 0.182 local terms energy: -243.777935 where: bonds (distance) C4'-P energy: -61.527 bonds (distance) P-C4' energy: -53.687 flat angles C4'-P-C4' energy: -51.771 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -50.586 Dist. restrs. and SS energy: 1.911 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -1100.858041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1100.858041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1101.156410 (E_RNA) where: Base-Base interactions energy: -776.658 where: short stacking energy: -311.887 Base-Backbone interact. energy: -1.061 local terms energy: -323.437195 where: bonds (distance) C4'-P energy: -60.599 bonds (distance) P-C4' energy: -66.619 flat angles C4'-P-C4' energy: -68.840 flat angles P-C4'-P energy: -41.066 tors. eta vs tors. theta energy: -86.313 Dist. restrs. and SS energy: 0.298 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 490 Temperature: 0.950000 Total energy: -1057.816417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1057.816417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1059.639368 (E_RNA) where: Base-Base interactions energy: -723.347 where: short stacking energy: -303.654 Base-Backbone interact. energy: -0.411 local terms energy: -335.881939 where: bonds (distance) C4'-P energy: -58.345 bonds (distance) P-C4' energy: -66.274 flat angles C4'-P-C4' energy: -69.554 flat angles P-C4'-P energy: -51.089 tors. eta vs tors. theta energy: -90.619 Dist. restrs. and SS energy: 1.823 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -1064.499716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1064.499716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1066.606336 (E_RNA) where: Base-Base interactions energy: -736.918 where: short stacking energy: -306.290 Base-Backbone interact. energy: 0.964 local terms energy: -330.653223 where: bonds (distance) C4'-P energy: -61.521 bonds (distance) P-C4' energy: -60.008 flat angles C4'-P-C4' energy: -69.946 flat angles P-C4'-P energy: -49.833 tors. eta vs tors. theta energy: -89.345 Dist. restrs. and SS energy: 2.107 (S_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: 490 Temperature: 1.050000 Total energy: -992.582498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -992.582498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -993.578907 (E_RNA) where: Base-Base interactions energy: -673.458 where: short stacking energy: -296.260 Base-Backbone interact. energy: -1.515 local terms energy: -318.605579 where: bonds (distance) C4'-P energy: -55.969 bonds (distance) P-C4' energy: -59.232 flat angles C4'-P-C4' energy: -72.772 flat angles P-C4'-P energy: -43.629 tors. eta vs tors. theta energy: -87.004 Dist. restrs. and SS energy: 0.996 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -953.079648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -953.079648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.855975 (E_RNA) where: Base-Base interactions energy: -671.998 where: short stacking energy: -280.021 Base-Backbone interact. energy: -1.977 local terms energy: -279.881099 where: bonds (distance) C4'-P energy: -56.566 bonds (distance) P-C4' energy: -52.042 flat angles C4'-P-C4' energy: -63.689 flat angles P-C4'-P energy: -36.753 tors. eta vs tors. theta energy: -70.832 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -950.820895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -950.820895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -953.261044 (E_RNA) where: Base-Base interactions energy: -643.874 where: short stacking energy: -259.532 Base-Backbone interact. energy: -0.764 local terms energy: -308.623914 where: bonds (distance) C4'-P energy: -43.747 bonds (distance) P-C4' energy: -67.879 flat angles C4'-P-C4' energy: -65.612 flat angles P-C4'-P energy: -50.112 tors. eta vs tors. theta energy: -81.274 Dist. restrs. and SS energy: 2.440 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -882.565502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -882.565502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -883.729743 (E_RNA) where: Base-Base interactions energy: -601.207 where: short stacking energy: -246.823 Base-Backbone interact. energy: 1.565 local terms energy: -284.087524 where: bonds (distance) C4'-P energy: -54.954 bonds (distance) P-C4' energy: -59.755 flat angles C4'-P-C4' energy: -65.850 flat angles P-C4'-P energy: -40.724 tors. eta vs tors. theta energy: -62.804 Dist. restrs. and SS energy: 1.164 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -873.958528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -873.958528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -875.323422 (E_RNA) where: Base-Base interactions energy: -610.519 where: short stacking energy: -245.416 Base-Backbone interact. energy: -0.274 local terms energy: -264.530417 where: bonds (distance) C4'-P energy: -56.287 bonds (distance) P-C4' energy: -45.510 flat angles C4'-P-C4' energy: -66.243 flat angles P-C4'-P energy: -32.836 tors. eta vs tors. theta energy: -63.654 Dist. restrs. and SS energy: 1.365 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -768.356650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.356650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.160269 (E_RNA) where: Base-Base interactions energy: -526.620 where: short stacking energy: -209.376 Base-Backbone interact. energy: -0.407 local terms energy: -242.132996 where: bonds (distance) C4'-P energy: -57.252 bonds (distance) P-C4' energy: -51.234 flat angles C4'-P-C4' energy: -49.653 flat angles P-C4'-P energy: -29.537 tors. eta vs tors. theta energy: -54.458 Dist. restrs. and SS energy: 0.804 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -778.348178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.348178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.928167 (E_RNA) where: Base-Base interactions energy: -549.781 where: short stacking energy: -215.753 Base-Backbone interact. energy: 3.397 local terms energy: -233.544058 where: bonds (distance) C4'-P energy: -38.984 bonds (distance) P-C4' energy: -48.593 flat angles C4'-P-C4' energy: -56.012 flat angles P-C4'-P energy: -31.564 tors. eta vs tors. theta energy: -58.391 Dist. restrs. and SS energy: 1.580 (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: 3 ===================================== Write number: 491 Temperature: 0.900000 Total energy: -1109.785435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1109.785435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.085399 (E_RNA) where: Base-Base interactions energy: -771.324 where: short stacking energy: -302.350 Base-Backbone interact. energy: 0.308 local terms energy: -340.069767 where: bonds (distance) C4'-P energy: -63.780 bonds (distance) P-C4' energy: -67.384 flat angles C4'-P-C4' energy: -71.658 flat angles P-C4'-P energy: -54.005 tors. eta vs tors. theta energy: -83.243 Dist. restrs. and SS energy: 1.300 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 491 Temperature: 0.950000 Total energy: -1077.380053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1077.380053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1078.597202 (E_RNA) where: Base-Base interactions energy: -735.383 where: short stacking energy: -315.020 Base-Backbone interact. energy: -1.667 local terms energy: -341.547545 where: bonds (distance) C4'-P energy: -65.412 bonds (distance) P-C4' energy: -60.669 flat angles C4'-P-C4' energy: -75.420 flat angles P-C4'-P energy: -45.059 tors. eta vs tors. theta energy: -94.987 Dist. restrs. and SS energy: 1.217 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 491 Temperature: 1.000000 Total energy: -1073.674197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1073.674197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1074.457936 (E_RNA) where: Base-Base interactions energy: -725.981 where: short stacking energy: -308.914 Base-Backbone interact. energy: -0.495 local terms energy: -347.981938 where: bonds (distance) C4'-P energy: -72.137 bonds (distance) P-C4' energy: -62.804 flat angles C4'-P-C4' energy: -71.575 flat angles P-C4'-P energy: -41.181 tors. eta vs tors. theta energy: -100.285 Dist. restrs. and SS energy: 0.784 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 491 Temperature: 1.050000 Total energy: -990.700802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.700802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -992.168925 (E_RNA) where: Base-Base interactions energy: -679.171 where: short stacking energy: -276.887 Base-Backbone interact. energy: -1.222 local terms energy: -311.776623 where: bonds (distance) C4'-P energy: -52.631 bonds (distance) P-C4' energy: -60.454 flat angles C4'-P-C4' energy: -69.078 flat angles P-C4'-P energy: -43.522 tors. eta vs tors. theta energy: -86.092 Dist. restrs. and SS energy: 1.468 (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: 7 ===================================== Write number: 491 Temperature: 1.100000 Total energy: -961.997373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -961.997373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -962.583950 (E_RNA) where: Base-Base interactions energy: -665.033 where: short stacking energy: -266.031 Base-Backbone interact. energy: -0.898 local terms energy: -296.652907 where: bonds (distance) C4'-P energy: -63.498 bonds (distance) P-C4' energy: -54.219 flat angles C4'-P-C4' energy: -59.677 flat angles P-C4'-P energy: -37.198 tors. eta vs tors. theta energy: -82.061 Dist. restrs. and SS energy: 0.587 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 491 Temperature: 1.150000 Total energy: -923.425172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -923.425172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -924.324468 (E_RNA) where: Base-Base interactions energy: -635.259 where: short stacking energy: -267.038 Base-Backbone interact. energy: -1.553 local terms energy: -287.512538 where: bonds (distance) C4'-P energy: -50.346 bonds (distance) P-C4' energy: -69.702 flat angles C4'-P-C4' energy: -58.920 flat angles P-C4'-P energy: -36.137 tors. eta vs tors. theta energy: -72.408 Dist. restrs. and SS energy: 0.899 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 491 Temperature: 1.200000 Total energy: -860.062467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -860.062467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.046208 (E_RNA) where: Base-Base interactions energy: -584.930 where: short stacking energy: -238.902 Base-Backbone interact. energy: -2.179 local terms energy: -273.936644 where: bonds (distance) C4'-P energy: -47.102 bonds (distance) P-C4' energy: -64.407 flat angles C4'-P-C4' energy: -56.149 flat angles P-C4'-P energy: -31.160 tors. eta vs tors. theta energy: -75.119 Dist. restrs. and SS energy: 0.984 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 491 Temperature: 1.250000 Total energy: -819.850078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.850078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.312040 (E_RNA) where: Base-Base interactions energy: -566.331 where: short stacking energy: -222.268 Base-Backbone interact. energy: -0.647 local terms energy: -255.334060 where: bonds (distance) C4'-P energy: -45.802 bonds (distance) P-C4' energy: -47.284 flat angles C4'-P-C4' energy: -59.973 flat angles P-C4'-P energy: -33.837 tors. eta vs tors. theta energy: -68.438 Dist. restrs. and SS energy: 2.462 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 491 Temperature: 1.300000 Total energy: -777.440142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.440142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.935278 (E_RNA) where: Base-Base interactions energy: -537.906 where: short stacking energy: -203.623 Base-Backbone interact. energy: -1.264 local terms energy: -239.765815 where: bonds (distance) C4'-P energy: -38.573 bonds (distance) P-C4' energy: -49.754 flat angles C4'-P-C4' energy: -57.719 flat angles P-C4'-P energy: -35.375 tors. eta vs tors. theta energy: -58.344 Dist. restrs. and SS energy: 1.495 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 491 Temperature: 1.350000 Total energy: -735.213963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.213963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.263373 (E_RNA) where: Base-Base interactions energy: -503.999 where: short stacking energy: -177.325 Base-Backbone interact. energy: -0.910 local terms energy: -231.354234 where: bonds (distance) C4'-P energy: -52.183 bonds (distance) P-C4' energy: -44.745 flat angles C4'-P-C4' energy: -55.591 flat angles P-C4'-P energy: -38.610 tors. eta vs tors. theta energy: -40.225 Dist. restrs. and SS energy: 1.049 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 492 Temperature: 0.900000 Total energy: -1121.221504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1121.221504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1122.110675 (E_RNA) where: Base-Base interactions energy: -777.886 where: short stacking energy: -314.238 Base-Backbone interact. energy: -0.415 local terms energy: -343.809784 where: bonds (distance) C4'-P energy: -68.744 bonds (distance) P-C4' energy: -61.857 flat angles C4'-P-C4' energy: -69.974 flat angles P-C4'-P energy: -45.819 tors. eta vs tors. theta energy: -97.416 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 492 Temperature: 0.950000 Total energy: -1075.285806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.285806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.357954 (E_RNA) where: Base-Base interactions energy: -730.494 where: short stacking energy: -310.533 Base-Backbone interact. energy: -1.800 local terms energy: -344.064607 where: bonds (distance) C4'-P energy: -64.888 bonds (distance) P-C4' energy: -67.397 flat angles C4'-P-C4' energy: -66.634 flat angles P-C4'-P energy: -51.426 tors. eta vs tors. theta energy: -93.720 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 492 Temperature: 1.000000 Total energy: -1059.575835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1059.575835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1062.351154 (E_RNA) where: Base-Base interactions energy: -750.786 where: short stacking energy: -305.924 Base-Backbone interact. energy: -2.480 local terms energy: -309.084865 where: bonds (distance) C4'-P energy: -49.529 bonds (distance) P-C4' energy: -53.804 flat angles C4'-P-C4' energy: -72.082 flat angles P-C4'-P energy: -46.519 tors. eta vs tors. theta energy: -87.151 Dist. restrs. and SS energy: 2.775 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 492 Temperature: 1.050000 Total energy: -994.757562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -994.757562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.092284 (E_RNA) where: Base-Base interactions energy: -676.073 where: short stacking energy: -278.164 Base-Backbone interact. energy: -0.720 local terms energy: -318.299200 where: bonds (distance) C4'-P energy: -64.961 bonds (distance) P-C4' energy: -59.869 flat angles C4'-P-C4' energy: -63.735 flat angles P-C4'-P energy: -38.959 tors. eta vs tors. theta energy: -90.775 Dist. restrs. and SS energy: 0.335 (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: 1 ===================================== Write number: 492 Temperature: 1.100000 Total energy: -955.502636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -955.502636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -956.528843 (E_RNA) where: Base-Base interactions energy: -648.028 where: short stacking energy: -274.909 Base-Backbone interact. energy: -1.034 local terms energy: -307.466437 where: bonds (distance) C4'-P energy: -56.476 bonds (distance) P-C4' energy: -62.110 flat angles C4'-P-C4' energy: -65.722 flat angles P-C4'-P energy: -41.322 tors. eta vs tors. theta energy: -81.836 Dist. restrs. and SS energy: 1.026 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 492 Temperature: 1.150000 Total energy: -920.910207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -920.910207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -922.359586 (E_RNA) where: Base-Base interactions energy: -640.252 where: short stacking energy: -276.955 Base-Backbone interact. energy: 0.743 local terms energy: -282.851038 where: bonds (distance) C4'-P energy: -51.722 bonds (distance) P-C4' energy: -53.145 flat angles C4'-P-C4' energy: -62.603 flat angles P-C4'-P energy: -33.608 tors. eta vs tors. theta energy: -81.772 Dist. restrs. and SS energy: 1.449 (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: 8 ===================================== Write number: 492 Temperature: 1.200000 Total energy: -886.836974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -886.836974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -887.334346 (E_RNA) where: Base-Base interactions energy: -623.966 where: short stacking energy: -231.677 Base-Backbone interact. energy: 0.702 local terms energy: -264.070061 where: bonds (distance) C4'-P energy: -52.115 bonds (distance) P-C4' energy: -55.310 flat angles C4'-P-C4' energy: -61.408 flat angles P-C4'-P energy: -30.883 tors. eta vs tors. theta energy: -64.355 Dist. restrs. and SS energy: 0.497 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 492 Temperature: 1.250000 Total energy: -779.838523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.838523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.438223 (E_RNA) where: Base-Base interactions energy: -525.172 where: short stacking energy: -211.449 Base-Backbone interact. energy: -0.909 local terms energy: -254.356944 where: bonds (distance) C4'-P energy: -49.007 bonds (distance) P-C4' energy: -54.601 flat angles C4'-P-C4' energy: -65.376 flat angles P-C4'-P energy: -31.621 tors. eta vs tors. theta energy: -53.752 Dist. restrs. and SS energy: 0.600 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 10 ===================================== Write number: 492 Temperature: 1.300000 Total energy: -797.669202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.669202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.122510 (E_RNA) where: Base-Base interactions energy: -547.711 where: short stacking energy: -219.735 Base-Backbone interact. energy: -0.496 local terms energy: -250.914976 where: bonds (distance) C4'-P energy: -47.486 bonds (distance) P-C4' energy: -53.372 flat angles C4'-P-C4' energy: -59.111 flat angles P-C4'-P energy: -36.578 tors. eta vs tors. theta energy: -54.368 Dist. restrs. and SS energy: 1.453 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 492 Temperature: 1.350000 Total energy: -713.459304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.459304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.178152 (E_RNA) where: Base-Base interactions energy: -486.761 where: short stacking energy: -188.733 Base-Backbone interact. energy: 2.361 local terms energy: -229.777498 where: bonds (distance) C4'-P energy: -47.603 bonds (distance) P-C4' energy: -60.134 flat angles C4'-P-C4' energy: -45.220 flat angles P-C4'-P energy: -37.139 tors. eta vs tors. theta energy: -39.681 Dist. restrs. and SS energy: 0.719 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 493 Temperature: 0.900000 Total energy: -1102.592266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1102.592266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1103.246273 (E_RNA) where: Base-Base interactions energy: -772.140 where: short stacking energy: -312.732 Base-Backbone interact. energy: -0.666 local terms energy: -330.440470 where: bonds (distance) C4'-P energy: -64.236 bonds (distance) P-C4' energy: -61.211 flat angles C4'-P-C4' energy: -75.523 flat angles P-C4'-P energy: -39.951 tors. eta vs tors. theta energy: -89.519 Dist. restrs. and SS energy: 0.654 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 493 Temperature: 0.950000 Total energy: -1079.206320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1079.206320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1081.153163 (E_RNA) where: Base-Base interactions energy: -748.201 where: short stacking energy: -318.298 Base-Backbone interact. energy: -2.301 local terms energy: -330.651911 where: bonds (distance) C4'-P energy: -55.607 bonds (distance) P-C4' energy: -60.152 flat angles C4'-P-C4' energy: -74.728 flat angles P-C4'-P energy: -48.404 tors. eta vs tors. theta energy: -91.761 Dist. restrs. and SS energy: 1.947 (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: 9 ===================================== Write number: 493 Temperature: 1.000000 Total energy: -1075.506861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1075.506861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1076.753857 (E_RNA) where: Base-Base interactions energy: -746.408 where: short stacking energy: -322.242 Base-Backbone interact. energy: -0.970 local terms energy: -329.376191 where: bonds (distance) C4'-P energy: -57.644 bonds (distance) P-C4' energy: -55.798 flat angles C4'-P-C4' energy: -63.216 flat angles P-C4'-P energy: -47.588 tors. eta vs tors. theta energy: -105.130 Dist. restrs. and SS energy: 1.247 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 493 Temperature: 1.050000 Total energy: -1035.041310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1035.041310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1036.597827 (E_RNA) where: Base-Base interactions energy: -704.256 where: short stacking energy: -297.163 Base-Backbone interact. energy: -0.352 local terms energy: -331.989722 where: bonds (distance) C4'-P energy: -54.664 bonds (distance) P-C4' energy: -62.190 flat angles C4'-P-C4' energy: -73.346 flat angles P-C4'-P energy: -49.302 tors. eta vs tors. theta energy: -92.487 Dist. restrs. and SS energy: 1.557 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 493 Temperature: 1.100000 Total energy: -941.476055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.476055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -942.787539 (E_RNA) where: Base-Base interactions energy: -650.616 where: short stacking energy: -280.722 Base-Backbone interact. energy: -0.090 local terms energy: -292.081418 where: bonds (distance) C4'-P energy: -55.064 bonds (distance) P-C4' energy: -56.385 flat angles C4'-P-C4' energy: -63.753 flat angles P-C4'-P energy: -40.643 tors. eta vs tors. theta energy: -76.236 Dist. restrs. and SS energy: 1.311 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 493 Temperature: 1.150000 Total energy: -897.260770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.260770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -897.955038 (E_RNA) where: Base-Base interactions energy: -621.680 where: short stacking energy: -253.366 Base-Backbone interact. energy: -0.988 local terms energy: -275.287764 where: bonds (distance) C4'-P energy: -46.970 bonds (distance) P-C4' energy: -57.564 flat angles C4'-P-C4' energy: -61.003 flat angles P-C4'-P energy: -42.723 tors. eta vs tors. theta energy: -67.027 Dist. restrs. and SS energy: 0.694 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 493 Temperature: 1.200000 Total energy: -879.791740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -879.791740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -880.135513 (E_RNA) where: Base-Base interactions energy: -611.662 where: short stacking energy: -260.367 Base-Backbone interact. energy: 3.860 local terms energy: -272.333989 where: bonds (distance) C4'-P energy: -46.955 bonds (distance) P-C4' energy: -54.606 flat angles C4'-P-C4' energy: -64.669 flat angles P-C4'-P energy: -37.427 tors. eta vs tors. theta energy: -68.677 Dist. restrs. and SS energy: 0.344 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 493 Temperature: 1.250000 Total energy: -817.696062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.696062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.552029 (E_RNA) where: Base-Base interactions energy: -568.169 where: short stacking energy: -235.123 Base-Backbone interact. energy: -1.056 local terms energy: -250.326978 where: bonds (distance) C4'-P energy: -42.796 bonds (distance) P-C4' energy: -51.242 flat angles C4'-P-C4' energy: -58.547 flat angles P-C4'-P energy: -30.719 tors. eta vs tors. theta energy: -67.023 Dist. restrs. and SS energy: 1.856 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 493 Temperature: 1.300000 Total energy: -786.818519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.818519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.203244 (E_RNA) where: Base-Base interactions energy: -535.792 where: short stacking energy: -226.696 Base-Backbone interact. energy: -0.033 local terms energy: -252.378054 where: bonds (distance) C4'-P energy: -60.469 bonds (distance) P-C4' energy: -43.402 flat angles C4'-P-C4' energy: -47.145 flat angles P-C4'-P energy: -33.004 tors. eta vs tors. theta energy: -68.358 Dist. restrs. and SS energy: 1.385 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 493 Temperature: 1.350000 Total energy: -742.583104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.583104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.478610 (E_RNA) where: Base-Base interactions energy: -496.973 where: short stacking energy: -202.432 Base-Backbone interact. energy: 0.748 local terms energy: -252.254056 where: bonds (distance) C4'-P energy: -50.723 bonds (distance) P-C4' energy: -61.572 flat angles C4'-P-C4' energy: -54.222 flat angles P-C4'-P energy: -36.413 tors. eta vs tors. theta energy: -49.325 Dist. restrs. and SS energy: 5.896 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 494 Temperature: 0.900000 Total energy: -1086.696273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1086.696273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1087.575814 (E_RNA) where: Base-Base interactions energy: -738.131 where: short stacking energy: -315.497 Base-Backbone interact. energy: -1.202 local terms energy: -348.243319 where: bonds (distance) C4'-P energy: -64.191 bonds (distance) P-C4' energy: -62.132 flat angles C4'-P-C4' energy: -70.339 flat angles P-C4'-P energy: -52.058 tors. eta vs tors. theta energy: -99.522 Dist. restrs. and SS energy: 0.880 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 494 Temperature: 0.950000 Total energy: -1094.701430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1094.701430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1095.263155 (E_RNA) where: Base-Base interactions energy: -763.182 where: short stacking energy: -313.303 Base-Backbone interact. energy: -1.231 local terms energy: -330.850592 where: bonds (distance) C4'-P energy: -59.163 bonds (distance) P-C4' energy: -61.277 flat angles C4'-P-C4' energy: -66.213 flat angles P-C4'-P energy: -48.528 tors. eta vs tors. theta energy: -95.670 Dist. restrs. and SS energy: 0.562 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 494 Temperature: 1.000000 Total energy: -1072.634405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1072.634405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1073.260024 (E_RNA) where: Base-Base interactions energy: -725.274 where: short stacking energy: -301.516 Base-Backbone interact. energy: -0.786 local terms energy: -347.199972 where: bonds (distance) C4'-P energy: -60.286 bonds (distance) P-C4' energy: -62.207 flat angles C4'-P-C4' energy: -74.684 flat angles P-C4'-P energy: -52.259 tors. eta vs tors. theta energy: -97.765 Dist. restrs. and SS energy: 0.626 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 494 Temperature: 1.050000 Total energy: -1003.631144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1003.631144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1004.583614 (E_RNA) where: Base-Base interactions energy: -685.236 where: short stacking energy: -285.766 Base-Backbone interact. energy: 2.999 local terms energy: -322.346920 where: bonds (distance) C4'-P energy: -55.895 bonds (distance) P-C4' energy: -67.214 flat angles C4'-P-C4' energy: -65.725 flat angles P-C4'-P energy: -42.038 tors. eta vs tors. theta energy: -91.475 Dist. restrs. and SS energy: 0.952 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 494 Temperature: 1.100000 Total energy: -957.589981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -957.589981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -960.325775 (E_RNA) where: Base-Base interactions energy: -660.884 where: short stacking energy: -277.833 Base-Backbone interact. energy: -0.789 local terms energy: -298.652749 where: bonds (distance) C4'-P energy: -50.638 bonds (distance) P-C4' energy: -52.571 flat angles C4'-P-C4' energy: -69.325 flat angles P-C4'-P energy: -42.589 tors. eta vs tors. theta energy: -83.530 Dist. restrs. and SS energy: 2.736 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 494 Temperature: 1.150000 Total energy: -867.942199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -867.942199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.014690 (E_RNA) where: Base-Base interactions energy: -586.899 where: short stacking energy: -231.321 Base-Backbone interact. energy: -2.819 local terms energy: -279.296075 where: bonds (distance) C4'-P energy: -60.290 bonds (distance) P-C4' energy: -59.243 flat angles C4'-P-C4' energy: -57.489 flat angles P-C4'-P energy: -40.012 tors. eta vs tors. theta energy: -62.261 Dist. restrs. and SS energy: 1.072 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 494 Temperature: 1.200000 Total energy: -866.295741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.295741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.071376 (E_RNA) where: Base-Base interactions energy: -584.172 where: short stacking energy: -236.841 Base-Backbone interact. energy: 1.141 local terms energy: -284.040656 where: bonds (distance) C4'-P energy: -57.072 bonds (distance) P-C4' energy: -63.144 flat angles C4'-P-C4' energy: -63.833 flat angles P-C4'-P energy: -37.351 tors. eta vs tors. theta energy: -62.641 Dist. restrs. and SS energy: 0.776 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 494 Temperature: 1.250000 Total energy: -822.254460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.254460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.684924 (E_RNA) where: Base-Base interactions energy: -545.033 where: short stacking energy: -238.396 Base-Backbone interact. energy: -0.124 local terms energy: -278.527679 where: bonds (distance) C4'-P energy: -47.534 bonds (distance) P-C4' energy: -55.479 flat angles C4'-P-C4' energy: -64.320 flat angles P-C4'-P energy: -46.599 tors. eta vs tors. theta energy: -64.596 Dist. restrs. and SS energy: 1.430 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 494 Temperature: 1.300000 Total energy: -779.774849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.774849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.640677 (E_RNA) where: Base-Base interactions energy: -524.670 where: short stacking energy: -189.005 Base-Backbone interact. energy: -0.034 local terms energy: -255.936957 where: bonds (distance) C4'-P energy: -59.492 bonds (distance) P-C4' energy: -55.532 flat angles C4'-P-C4' energy: -51.107 flat angles P-C4'-P energy: -24.592 tors. eta vs tors. theta energy: -65.215 Dist. restrs. and SS energy: 0.866 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 494 Temperature: 1.350000 Total energy: -759.612929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.612929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.937639 (E_RNA) where: Base-Base interactions energy: -521.330 where: short stacking energy: -203.964 Base-Backbone interact. energy: -0.353 local terms energy: -239.254028 where: bonds (distance) C4'-P energy: -50.115 bonds (distance) P-C4' energy: -44.261 flat angles C4'-P-C4' energy: -49.072 flat angles P-C4'-P energy: -36.533 tors. eta vs tors. theta energy: -59.273 Dist. restrs. and SS energy: 1.325 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 495 Temperature: 0.900000 Total energy: -1097.211655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1097.211655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1098.161025 (E_RNA) where: Base-Base interactions energy: -760.279 where: short stacking energy: -336.828 Base-Backbone interact. energy: -1.060 local terms energy: -336.821951 where: bonds (distance) C4'-P energy: -55.458 bonds (distance) P-C4' energy: -61.394 flat angles C4'-P-C4' energy: -70.303 flat angles P-C4'-P energy: -47.456 tors. eta vs tors. theta energy: -102.211 Dist. restrs. and SS energy: 0.949 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 495 Temperature: 0.950000 Total energy: -1099.950795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1099.950795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1102.025311 (E_RNA) where: Base-Base interactions energy: -770.206 where: short stacking energy: -315.734 Base-Backbone interact. energy: -0.358 local terms energy: -331.460480 where: bonds (distance) C4'-P energy: -55.139 bonds (distance) P-C4' energy: -62.531 flat angles C4'-P-C4' energy: -76.682 flat angles P-C4'-P energy: -45.666 tors. eta vs tors. theta energy: -91.443 Dist. restrs. and SS energy: 2.075 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 495 Temperature: 1.000000 Total energy: -1054.803809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1054.803809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1056.595952 (E_RNA) where: Base-Base interactions energy: -720.280 where: short stacking energy: -308.801 Base-Backbone interact. energy: -5.199 local terms energy: -331.116659 where: bonds (distance) C4'-P energy: -57.343 bonds (distance) P-C4' energy: -57.716 flat angles C4'-P-C4' energy: -65.485 flat angles P-C4'-P energy: -51.037 tors. eta vs tors. theta energy: -99.536 Dist. restrs. and SS energy: 1.792 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 495 Temperature: 1.050000 Total energy: -993.759431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -993.759431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -995.170549 (E_RNA) where: Base-Base interactions energy: -683.668 where: short stacking energy: -292.220 Base-Backbone interact. energy: -0.670 local terms energy: -310.832414 where: bonds (distance) C4'-P energy: -49.324 bonds (distance) P-C4' energy: -62.153 flat angles C4'-P-C4' energy: -64.343 flat angles P-C4'-P energy: -41.687 tors. eta vs tors. theta energy: -93.325 Dist. restrs. and SS energy: 1.411 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 495 Temperature: 1.100000 Total energy: -972.584076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -972.584076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -974.616201 (E_RNA) where: Base-Base interactions energy: -681.899 where: short stacking energy: -267.041 Base-Backbone interact. energy: -2.200 local terms energy: -290.516946 where: bonds (distance) C4'-P energy: -49.458 bonds (distance) P-C4' energy: -54.295 flat angles C4'-P-C4' energy: -62.304 flat angles P-C4'-P energy: -42.533 tors. eta vs tors. theta energy: -81.927 Dist. restrs. and SS energy: 2.032 (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: 7 ===================================== Write number: 495 Temperature: 1.150000 Total energy: -869.122088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -869.122088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -869.717153 (E_RNA) where: Base-Base interactions energy: -583.649 where: short stacking energy: -250.869 Base-Backbone interact. energy: 2.014 local terms energy: -288.082594 where: bonds (distance) C4'-P energy: -57.841 bonds (distance) P-C4' energy: -60.053 flat angles C4'-P-C4' energy: -64.284 flat angles P-C4'-P energy: -34.924 tors. eta vs tors. theta energy: -70.981 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 495 Temperature: 1.200000 Total energy: -858.834042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -858.834042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -860.112151 (E_RNA) where: Base-Base interactions energy: -577.158 where: short stacking energy: -241.107 Base-Backbone interact. energy: -0.819 local terms energy: -282.135162 where: bonds (distance) C4'-P energy: -50.481 bonds (distance) P-C4' energy: -55.727 flat angles C4'-P-C4' energy: -64.935 flat angles P-C4'-P energy: -42.634 tors. eta vs tors. theta energy: -68.358 Dist. restrs. and SS energy: 1.278 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 495 Temperature: 1.250000 Total energy: -846.565539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -846.565539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -847.076306 (E_RNA) where: Base-Base interactions energy: -585.387 where: short stacking energy: -236.451 Base-Backbone interact. energy: 0.420 local terms energy: -262.110034 where: bonds (distance) C4'-P energy: -47.970 bonds (distance) P-C4' energy: -61.005 flat angles C4'-P-C4' energy: -62.458 flat angles P-C4'-P energy: -27.173 tors. eta vs tors. theta energy: -63.504 Dist. restrs. and SS energy: 0.511 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 495 Temperature: 1.300000 Total energy: -770.326512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.326512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.492801 (E_RNA) where: Base-Base interactions energy: -521.713 where: short stacking energy: -218.797 Base-Backbone interact. energy: -0.378 local terms energy: -249.401129 where: bonds (distance) C4'-P energy: -50.598 bonds (distance) P-C4' energy: -54.380 flat angles C4'-P-C4' energy: -57.835 flat angles P-C4'-P energy: -33.596 tors. eta vs tors. theta energy: -52.992 Dist. restrs. and SS energy: 1.166 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 4 ===================================== Write number: 495 Temperature: 1.350000 Total energy: -737.839326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.839326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.335589 (E_RNA) where: Base-Base interactions energy: -491.677 where: short stacking energy: -192.179 Base-Backbone interact. energy: 0.686 local terms energy: -248.344384 where: bonds (distance) C4'-P energy: -55.819 bonds (distance) P-C4' energy: -50.869 flat angles C4'-P-C4' energy: -57.616 flat angles P-C4'-P energy: -33.144 tors. eta vs tors. theta energy: -50.896 Dist. restrs. and SS energy: 1.496 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 496 Temperature: 0.900000 Total energy: -1105.022721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1105.022721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1105.311919 (E_RNA) where: Base-Base interactions energy: -750.335 where: short stacking energy: -307.791 Base-Backbone interact. energy: 1.586 local terms energy: -356.562356 where: bonds (distance) C4'-P energy: -64.083 bonds (distance) P-C4' energy: -72.929 flat angles C4'-P-C4' energy: -73.791 flat angles P-C4'-P energy: -49.251 tors. eta vs tors. theta energy: -96.508 Dist. restrs. and SS energy: 0.289 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 496 Temperature: 0.950000 Total energy: -1069.544793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1069.544793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1070.369987 (E_RNA) where: Base-Base interactions energy: -733.016 where: short stacking energy: -299.003 Base-Backbone interact. energy: -1.621 local terms energy: -335.732319 where: bonds (distance) C4'-P energy: -59.178 bonds (distance) P-C4' energy: -60.865 flat angles C4'-P-C4' energy: -71.482 flat angles P-C4'-P energy: -41.059 tors. eta vs tors. theta energy: -103.148 Dist. restrs. and SS energy: 0.825 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 496 Temperature: 1.000000 Total energy: -1050.161484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1050.161484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1052.175049 (E_RNA) where: Base-Base interactions energy: -713.182 where: short stacking energy: -296.985 Base-Backbone interact. energy: -1.836 local terms energy: -337.156644 where: bonds (distance) C4'-P energy: -56.090 bonds (distance) P-C4' energy: -69.783 flat angles C4'-P-C4' energy: -66.874 flat angles P-C4'-P energy: -48.555 tors. eta vs tors. theta energy: -95.854 Dist. restrs. and SS energy: 2.014 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 496 Temperature: 1.050000 Total energy: -984.460020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -984.460020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -985.590871 (E_RNA) where: Base-Base interactions energy: -664.465 where: short stacking energy: -278.460 Base-Backbone interact. energy: -0.870 local terms energy: -320.255195 where: bonds (distance) C4'-P energy: -57.265 bonds (distance) P-C4' energy: -59.979 flat angles C4'-P-C4' energy: -71.365 flat angles P-C4'-P energy: -43.933 tors. eta vs tors. theta energy: -87.714 Dist. restrs. and SS energy: 1.131 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 496 Temperature: 1.100000 Total energy: -941.357664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -941.357664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -941.952582 (E_RNA) where: Base-Base interactions energy: -641.402 where: short stacking energy: -283.387 Base-Backbone interact. energy: 1.413 local terms energy: -301.962723 where: bonds (distance) C4'-P energy: -48.757 bonds (distance) P-C4' energy: -61.916 flat angles C4'-P-C4' energy: -67.845 flat angles P-C4'-P energy: -41.419 tors. eta vs tors. theta energy: -82.026 Dist. restrs. and SS energy: 0.595 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 496 Temperature: 1.150000 Total energy: -926.298283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -926.298283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -926.780766 (E_RNA) where: Base-Base interactions energy: -634.986 where: short stacking energy: -251.597 Base-Backbone interact. energy: -0.636 local terms energy: -291.157981 where: bonds (distance) C4'-P energy: -54.132 bonds (distance) P-C4' energy: -60.299 flat angles C4'-P-C4' energy: -66.023 flat angles P-C4'-P energy: -33.272 tors. eta vs tors. theta energy: -77.432 Dist. restrs. and SS energy: 0.482 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 496 Temperature: 1.200000 Total energy: -866.971949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -866.971949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -867.865585 (E_RNA) where: Base-Base interactions energy: -580.095 where: short stacking energy: -237.175 Base-Backbone interact. energy: -0.762 local terms energy: -287.008373 where: bonds (distance) C4'-P energy: -62.152 bonds (distance) P-C4' energy: -57.699 flat angles C4'-P-C4' energy: -58.902 flat angles P-C4'-P energy: -43.318 tors. eta vs tors. theta energy: -64.936 Dist. restrs. and SS energy: 0.894 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 496 Temperature: 1.250000 Total energy: -811.852386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.852386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.679476 (E_RNA) where: Base-Base interactions energy: -538.198 where: short stacking energy: -207.472 Base-Backbone interact. energy: -1.698 local terms energy: -272.783869 where: bonds (distance) C4'-P energy: -61.705 bonds (distance) P-C4' energy: -51.964 flat angles C4'-P-C4' energy: -66.241 flat angles P-C4'-P energy: -38.347 tors. eta vs tors. theta energy: -54.527 Dist. restrs. and SS energy: 0.827 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 496 Temperature: 1.300000 Total energy: -767.339565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.339565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.893658 (E_RNA) where: Base-Base interactions energy: -526.839 where: short stacking energy: -231.332 Base-Backbone interact. energy: -0.896 local terms energy: -240.159601 where: bonds (distance) C4'-P energy: -44.374 bonds (distance) P-C4' energy: -41.357 flat angles C4'-P-C4' energy: -54.207 flat angles P-C4'-P energy: -34.158 tors. eta vs tors. theta energy: -66.064 Dist. restrs. and SS energy: 0.554 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 496 Temperature: 1.350000 Total energy: -763.008589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.008589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.600784 (E_RNA) where: Base-Base interactions energy: -518.729 where: short stacking energy: -199.191 Base-Backbone interact. energy: -1.387 local terms energy: -243.484694 where: bonds (distance) C4'-P energy: -41.054 bonds (distance) P-C4' energy: -52.200 flat angles C4'-P-C4' energy: -47.702 flat angles P-C4'-P energy: -42.178 tors. eta vs tors. theta energy: -60.351 Dist. restrs. and SS energy: 0.592 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 497 Temperature: 0.900000 Total energy: -1134.993945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1134.993945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1135.699819 (E_RNA) where: Base-Base interactions energy: -791.166 where: short stacking energy: -325.955 Base-Backbone interact. energy: 0.098 local terms energy: -344.631206 where: bonds (distance) C4'-P energy: -63.328 bonds (distance) P-C4' energy: -65.789 flat angles C4'-P-C4' energy: -66.343 flat angles P-C4'-P energy: -46.691 tors. eta vs tors. theta energy: -102.480 Dist. restrs. and SS energy: 0.706 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 2 ===================================== Write number: 497 Temperature: 0.950000 Total energy: -1088.693345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1088.693345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1089.702040 (E_RNA) where: Base-Base interactions energy: -741.092 where: short stacking energy: -327.025 Base-Backbone interact. energy: -1.935 local terms energy: -346.675324 where: bonds (distance) C4'-P energy: -62.496 bonds (distance) P-C4' energy: -60.010 flat angles C4'-P-C4' energy: -73.230 flat angles P-C4'-P energy: -52.263 tors. eta vs tors. theta energy: -98.675 Dist. restrs. and SS energy: 1.009 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 497 Temperature: 1.000000 Total energy: -1043.279590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1043.279590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1044.266426 (E_RNA) where: Base-Base interactions energy: -696.683 where: short stacking energy: -298.169 Base-Backbone interact. energy: -0.733 local terms energy: -346.850385 where: bonds (distance) C4'-P energy: -45.497 bonds (distance) P-C4' energy: -69.027 flat angles C4'-P-C4' energy: -82.442 flat angles P-C4'-P energy: -51.342 tors. eta vs tors. theta energy: -98.542 Dist. restrs. and SS energy: 0.987 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 497 Temperature: 1.050000 Total energy: -966.642245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -966.642245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -968.313577 (E_RNA) where: Base-Base interactions energy: -659.840 where: short stacking energy: -272.991 Base-Backbone interact. energy: 0.778 local terms energy: -309.252264 where: bonds (distance) C4'-P energy: -60.866 bonds (distance) P-C4' energy: -53.563 flat angles C4'-P-C4' energy: -65.511 flat angles P-C4'-P energy: -43.235 tors. eta vs tors. theta energy: -86.078 Dist. restrs. and SS energy: 1.671 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 497 Temperature: 1.100000 Total energy: -927.990161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -927.990161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -929.203828 (E_RNA) where: Base-Base interactions energy: -622.050 where: short stacking energy: -257.572 Base-Backbone interact. energy: 0.542 local terms energy: -307.696177 where: bonds (distance) C4'-P energy: -61.131 bonds (distance) P-C4' energy: -66.507 flat angles C4'-P-C4' energy: -61.097 flat angles P-C4'-P energy: -42.178 tors. eta vs tors. theta energy: -76.784 Dist. restrs. and SS energy: 1.214 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 8 ===================================== Write number: 497 Temperature: 1.150000 Total energy: -897.132990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.132990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.506736 (E_RNA) where: Base-Base interactions energy: -607.095 where: short stacking energy: -254.359 Base-Backbone interact. energy: -2.291 local terms energy: -289.120853 where: bonds (distance) C4'-P energy: -54.949 bonds (distance) P-C4' energy: -55.478 flat angles C4'-P-C4' energy: -55.982 flat angles P-C4'-P energy: -41.947 tors. eta vs tors. theta energy: -80.765 Dist. restrs. and SS energy: 1.374 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 497 Temperature: 1.200000 Total energy: -861.006880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -861.006880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -861.756985 (E_RNA) where: Base-Base interactions energy: -601.488 where: short stacking energy: -227.907 Base-Backbone interact. energy: -1.532 local terms energy: -258.736535 where: bonds (distance) C4'-P energy: -44.842 bonds (distance) P-C4' energy: -50.388 flat angles C4'-P-C4' energy: -63.586 flat angles P-C4'-P energy: -37.730 tors. eta vs tors. theta energy: -62.190 Dist. restrs. and SS energy: 0.750 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 10 ===================================== Write number: 497 Temperature: 1.250000 Total energy: -816.533791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.533791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.903667 (E_RNA) where: Base-Base interactions energy: -553.985 where: short stacking energy: -222.069 Base-Backbone interact. energy: 2.855 local terms energy: -266.773542 where: bonds (distance) C4'-P energy: -52.229 bonds (distance) P-C4' energy: -58.283 flat angles C4'-P-C4' energy: -61.742 flat angles P-C4'-P energy: -41.637 tors. eta vs tors. theta energy: -52.883 Dist. restrs. and SS energy: 1.370 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 497 Temperature: 1.300000 Total energy: -767.644883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.644883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.534309 (E_RNA) where: Base-Base interactions energy: -534.492 where: short stacking energy: -216.257 Base-Backbone interact. energy: 1.335 local terms energy: -235.376761 where: bonds (distance) C4'-P energy: -36.786 bonds (distance) P-C4' energy: -55.640 flat angles C4'-P-C4' energy: -59.008 flat angles P-C4'-P energy: -28.849 tors. eta vs tors. theta energy: -55.094 Dist. restrs. and SS energy: 0.889 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 497 Temperature: 1.350000 Total energy: -717.787824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.787824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.969468 (E_RNA) where: Base-Base interactions energy: -481.897 where: short stacking energy: -199.015 Base-Backbone interact. energy: -0.673 local terms energy: -236.399945 where: bonds (distance) C4'-P energy: -54.741 bonds (distance) P-C4' energy: -56.939 flat angles C4'-P-C4' energy: -48.129 flat angles P-C4'-P energy: -30.565 tors. eta vs tors. theta energy: -46.025 Dist. restrs. and SS energy: 1.182 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 2 ===================================== Write number: 498 Temperature: 0.900000 Total energy: -1110.684048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.684048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1113.445723 (E_RNA) where: Base-Base interactions energy: -769.970 where: short stacking energy: -324.950 Base-Backbone interact. energy: -0.596 local terms energy: -342.879149 where: bonds (distance) C4'-P energy: -58.185 bonds (distance) P-C4' energy: -70.371 flat angles C4'-P-C4' energy: -69.268 flat angles P-C4'-P energy: -45.005 tors. eta vs tors. theta energy: -100.050 Dist. restrs. and SS energy: 2.762 (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: 3 ===================================== Write number: 498 Temperature: 0.950000 Total energy: -1110.615314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1110.615314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1111.394970 (E_RNA) where: Base-Base interactions energy: -776.525 where: short stacking energy: -320.386 Base-Backbone interact. energy: 0.074 local terms energy: -334.944295 where: bonds (distance) C4'-P energy: -49.693 bonds (distance) P-C4' energy: -64.102 flat angles C4'-P-C4' energy: -74.746 flat angles P-C4'-P energy: -47.269 tors. eta vs tors. theta energy: -99.135 Dist. restrs. and SS energy: 0.780 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 498 Temperature: 1.000000 Total energy: -1041.064713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -1041.064713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -1042.143968 (E_RNA) where: Base-Base interactions energy: -707.323 where: short stacking energy: -308.262 Base-Backbone interact. energy: -1.535 local terms energy: -333.285881 where: bonds (distance) C4'-P energy: -58.364 bonds (distance) P-C4' energy: -56.516 flat angles C4'-P-C4' energy: -70.755 flat angles P-C4'-P energy: -47.769 tors. eta vs tors. theta energy: -99.881 Dist. restrs. and SS energy: 1.079 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 498 Temperature: 1.050000 Total energy: -990.481910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -990.481910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -991.436082 (E_RNA) where: Base-Base interactions energy: -686.839 where: short stacking energy: -283.718 Base-Backbone interact. energy: -0.503 local terms energy: -304.093852 where: bonds (distance) C4'-P energy: -59.030 bonds (distance) P-C4' energy: -57.765 flat angles C4'-P-C4' energy: -61.083 flat angles P-C4'-P energy: -43.811 tors. eta vs tors. theta energy: -82.405 Dist. restrs. and SS energy: 0.954 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 498 Temperature: 1.100000 Total energy: -934.665598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -934.665598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -935.456011 (E_RNA) where: Base-Base interactions energy: -630.955 where: short stacking energy: -259.324 Base-Backbone interact. energy: 4.963 local terms energy: -309.463834 where: bonds (distance) C4'-P energy: -62.696 bonds (distance) P-C4' energy: -61.996 flat angles C4'-P-C4' energy: -67.213 flat angles P-C4'-P energy: -46.143 tors. eta vs tors. theta energy: -71.416 Dist. restrs. and SS energy: 0.790 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 498 Temperature: 1.150000 Total energy: -897.761165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -897.761165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -898.841210 (E_RNA) where: Base-Base interactions energy: -625.339 where: short stacking energy: -256.979 Base-Backbone interact. energy: 0.506 local terms energy: -274.008709 where: bonds (distance) C4'-P energy: -50.962 bonds (distance) P-C4' energy: -45.281 flat angles C4'-P-C4' energy: -66.974 flat angles P-C4'-P energy: -34.655 tors. eta vs tors. theta energy: -76.137 Dist. restrs. and SS energy: 1.080 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 10 ===================================== Write number: 498 Temperature: 1.200000 Total energy: -811.243878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.243878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.622719 (E_RNA) where: Base-Base interactions energy: -537.009 where: short stacking energy: -220.177 Base-Backbone interact. energy: -0.956 local terms energy: -274.658040 where: bonds (distance) C4'-P energy: -51.752 bonds (distance) P-C4' energy: -64.531 flat angles C4'-P-C4' energy: -60.564 flat angles P-C4'-P energy: -32.987 tors. eta vs tors. theta energy: -64.823 Dist. restrs. and SS energy: 1.379 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 498 Temperature: 1.250000 Total energy: -838.310531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.310531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -840.009778 (E_RNA) where: Base-Base interactions energy: -556.362 where: short stacking energy: -230.647 Base-Backbone interact. energy: -1.517 local terms energy: -282.130894 where: bonds (distance) C4'-P energy: -55.028 bonds (distance) P-C4' energy: -60.537 flat angles C4'-P-C4' energy: -56.199 flat angles P-C4'-P energy: -39.715 tors. eta vs tors. theta energy: -70.653 Dist. restrs. and SS energy: 1.699 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 4 ===================================== Write number: 498 Temperature: 1.300000 Total energy: -801.738326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.738326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.861180 (E_RNA) where: Base-Base interactions energy: -549.954 where: short stacking energy: -209.351 Base-Backbone interact. energy: 1.363 local terms energy: -254.269972 where: bonds (distance) C4'-P energy: -43.056 bonds (distance) P-C4' energy: -65.528 flat angles C4'-P-C4' energy: -49.468 flat angles P-C4'-P energy: -33.355 tors. eta vs tors. theta energy: -62.864 Dist. restrs. and SS energy: 1.123 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 498 Temperature: 1.350000 Total energy: -737.849517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.849517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.018687 (E_RNA) where: Base-Base interactions energy: -511.001 where: short stacking energy: -216.476 Base-Backbone interact. energy: -2.177 local terms energy: -225.841214 where: bonds (distance) C4'-P energy: -42.301 bonds (distance) P-C4' energy: -47.142 flat angles C4'-P-C4' energy: -50.671 flat angles P-C4'-P energy: -29.982 tors. eta vs tors. theta energy: -55.746 Dist. restrs. and SS energy: 1.169 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA)